Fix bonded tests

These were not robust enough to pass everywhere (e.g. release
builds). They probably still are not, but fixing that needs more work
than we can do now. A key part of this is that acos implementations
differ, leading to different bond angles being computed, which leads
to different rounding error in accumulating forces and shift forces.
The latter now use different tolerances, because often we compute a shift
force that is zero, modulo rounding error.

Updated required version for reference build type to gcc 7.

Used namespaces better in bonded tests

Added some GoogleTest pretty-printers to see better what was going on.

Added useful strings describing bonded kernel flavors so test failures
had more context.

Used coordinates for butane in tests so that numerical instability was
less of a problem.

Avoided an unnecessary include of vectypes.h and testasserts.h

diff --git a/cmake/gmxBuildTypeReference.cmake b/cmake/gmxBuildTypeReference.cmake
index daa3d501f495d262be2ca22b1ff734c56c149454..5c7690addb28ec241e64d4f3dec0fefddfbaafd7 100644 (file)
--- a/cmake/gmxBuildTypeReference.cmake
+++ b/cmake/gmxBuildTypeReference.cmake
@@ -49,8 +49,8 @@ if("${CMAKE_BUILD_TYPE}" STREQUAL "Reference")
     set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Disabled for regressiontests reference builds" FORCE)
     set(GMX_THREAD_MPI OFF CACHE BOOL "Disabled for regressiontests reference builds" FORCE)
 
-    if(NOT "${CMAKE_C_COMPILER_ID}" STREQUAL "GNU" OR "${CMAKE_C_COMPILER_VERSION}" VERSION_GREATER_EQUAL "6")
+    if(NOT "${CMAKE_C_COMPILER_ID}" STREQUAL "GNU" OR "${CMAKE_C_COMPILER_VERSION}" VERSION_GREATER_EQUAL "8")
         message(WARNING "Reference values for regressiontests should use GROMACS compiled with "
-            "gcc 5.x, but your configuration is using ${CMAKE_C_COMPILER_ID}-${CMAKE_C_COMPILER_VERSION}.")
+            "gcc 7.x, but your configuration is using ${CMAKE_C_COMPILER_ID}-${CMAKE_C_COMPILER_VERSION}.")
     endif()
 endif()

diff --git a/src/gromacs/listed_forces/bonded.cpp b/src/gromacs/listed_forces/bonded.cpp
index 39876051f87c8ecf2560a3a2be053c8e39ff5720..b01c0a18b2421bd62c09a4f2f9f991c07b70627a 100644 (file)
--- a/src/gromacs/listed_forces/bonded.cpp
+++ b/src/gromacs/listed_forces/bonded.cpp
@@ -81,6 +81,10 @@
 
 using namespace gmx; // TODO: Remove when this file is moved into gmx namespace
 
+const EnumerationArray<BondedKernelFlavor, std::string> c_bondedKernelFlavorStrings = {
+    "forces, using SIMD when available", "forces, not using SIMD",
+    "forces, virial, and energy (ie. not using SIMD)", "forces and energy (ie. not using SIMD)"
+};
 namespace
 {
 

diff --git a/src/gromacs/listed_forces/bonded.h b/src/gromacs/listed_forces/bonded.h
index 4a7182c88df2b848c0c5b1ab8ee1bd84ce6f1669..beb95b55289bc9d108008e7985c4b7ff42ac406a 100644 (file)
--- a/src/gromacs/listed_forces/bonded.h
+++ b/src/gromacs/listed_forces/bonded.h
@@ -48,6 +48,8 @@
 #ifndef GMX_LISTED_FORCES_BONDED_H
 #define GMX_LISTED_FORCES_BONDED_H
 
+#include <string>
+
 #include "gromacs/math/vectypes.h"
 #include "gromacs/topology/ifunc.h"
 #include "gromacs/utility/basedefinitions.h"
@@ -58,6 +60,12 @@ struct t_mdatom;
 struct t_nrnb;
 struct t_pbc;
 
+namespace gmx
+{
+template<typename EnumType, typename DataType, EnumType ArraySize>
+struct EnumerationArray;
+} // namespace gmx
+
 /*! \brief Calculate bond-angle. No PBC is taken into account (use mol-shift) */
 real bond_angle(const rvec          xi,
                 const rvec          xj,
@@ -131,6 +139,9 @@ enum class BondedKernelFlavor
     Count                     //!< The number of flavors
 };
 
+//! Helper strings for human-readable messages
+extern const gmx::EnumerationArray<BondedKernelFlavor, std::string, BondedKernelFlavor::Count> c_bondedKernelFlavorStrings;
+
 /*! \brief Returns whether the energy should be computed */
 static constexpr inline bool computeEnergy(const BondedKernelFlavor flavor)
 {

diff --git a/src/gromacs/listed_forces/tests/bonded.cpp b/src/gromacs/listed_forces/tests/bonded.cpp
index 3ab4b4fd6659a66138d1ab9b6b9f9f81fd0ee843..41c74f9294a23e40c02ce3fa6b5821afc4f4c1df 100644 (file)
--- a/src/gromacs/listed_forces/tests/bonded.cpp
+++ b/src/gromacs/listed_forces/tests/bonded.cpp
@@ -36,6 +36,11 @@
  * \brief
  * Implements test of bonded force routines
  *
+ *
+ * \todo We should re-work this. For example, a harmonic bond
+ * has so few computations that force components should be
+ * accurate to a small *and computed* relative error.
+ *
  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  * \ingroup module_listed_forces
  */
@@ -59,6 +64,7 @@
 #include "gromacs/pbcutil/ishift.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/topology/idef.h"
+#include "gromacs/utility/enumerationhelpers.h"
 #include "gromacs/utility/strconvert.h"
 #include "gromacs/utility/stringstream.h"
 #include "gromacs/utility/textwriter.h"
@@ -68,6 +74,8 @@
 
 namespace gmx
 {
+namespace test
+{
 namespace
 {
 
@@ -95,9 +103,9 @@ struct OutputQuantities
  * \param[in] output  The output from the test to check
  * \param[in] bondedKernelFlavor  Flavor for determining what output to check
  */
-void checkOutput(test::TestReferenceChecker* checker,
-                 const OutputQuantities&     output,
-                 const BondedKernelFlavor    bondedKernelFlavor)
+void checkOutput(TestReferenceChecker*    checker,
+                 const OutputQuantities&  output,
+                 const BondedKernelFlavor bondedKernelFlavor)
 {
     if (computeEnergy(bondedKernelFlavor))
     {
@@ -105,10 +113,6 @@ void checkOutput(test::TestReferenceChecker* checker,
         // Should still be zero when not doing FEP, so may as well test it.
         checker->checkReal(output.dvdlambda, "dVdlambda ");
     }
-    if (computeVirial(bondedKernelFlavor))
-    {
-        checker->checkVector(output.fshift[CENTRAL], "Central shift forces");
-    }
     checker->checkSequence(std::begin(output.f), std::end(output.f), "Forces");
 }
 
@@ -527,13 +531,14 @@ class ListedForcesTest :
     public ::testing::TestWithParam<std::tuple<iListInput, PaddedVector<RVec>, PbcType>>
 {
 protected:
-    matrix                     box_;
-    t_pbc                      pbc_;
-    PaddedVector<RVec>         x_;
-    PbcType                    pbcType_;
-    iListInput                 input_;
-    test::TestReferenceData    refData_;
-    test::TestReferenceChecker checker_;
+    matrix                 box_;
+    t_pbc                  pbc_;
+    PaddedVector<RVec>     x_;
+    PbcType                pbcType_;
+    iListInput             input_;
+    TestReferenceData      refData_;
+    TestReferenceChecker   checker_;
+    FloatingPointTolerance shiftForcesTolerance_ = defaultRealTolerance();
     ListedForcesTest() : checker_(refData_.rootChecker())
     {
         input_   = std::get<0>(GetParam());
@@ -545,17 +550,33 @@ protected:
         // We need quite specific tolerances here since angle functions
         // etc. are not very precise and reproducible.
         test::FloatingPointTolerance tolerance(test::FloatingPointTolerance(
-                input_.ftoler, 1.0e-6, input_.dtoler, 1.0e-12, 10000, 100, false));
+                input_.ftoler, input_.dtoler, 1.0e-6, 1.0e-12, 10000, 100, false));
         checker_.setDefaultTolerance(tolerance);
+        // The SIMD acos() is only accurate to 2-3 ULP, so the angles
+        // computed by it and the non-SIMD code paths (that use
+        // std::acos) differ by enough to require quite large
+        // tolerances for the shift forces in mixed precision.
+        float singleShiftForcesAbsoluteTolerance =
+                ((input_.ftype == F_POLARIZATION) || (input_.ftype == F_ANHARM_POL)
+                                 || (IS_ANGLE(input_.ftype))
+                         ? 5e-3
+                         : 5e-5);
+        // Note that std::numeric_limits isn't required by the standard to
+        // have an implementation for uint64_t(!) but this is likely to
+        // work because that type is likely to be a typedef for one of
+        // the other numerical types that happens to be 64-bits wide.
+        shiftForcesTolerance_ = FloatingPointTolerance(singleShiftForcesAbsoluteTolerance, 1e-8, 1e-6,
+                                                       1e-12, std::numeric_limits<uint64_t>::max(),
+                                                       std::numeric_limits<uint64_t>::max(), false);
     }
-    void testOneIfunc(test::TestReferenceChecker* checker, const std::vector<t_iatom>& iatoms, const real lambda)
+    void testOneIfunc(TestReferenceChecker* checker, const std::vector<t_iatom>& iatoms, const real lambda)
     {
-        SCOPED_TRACE(std::string("Testing PBC ") + c_pbcTypeNames[pbcType_]);
+        SCOPED_TRACE(std::string("Testing PBC type: ") + c_pbcTypeNames[pbcType_]);
         std::vector<int>  ddgatindex = { 0, 1, 2, 3 };
         std::vector<real> chargeA    = { 1.5, -2.0, 1.5, -1.0 };
         t_mdatoms         mdatoms    = { 0 };
         mdatoms.chargeA              = chargeA.data();
-        /* Here we run both the standard, plain-C force+shift-forcs+energy+free-energy
+        /* Here we run both the standard, plain-C force+shift-forces+energy+free-energy
          * kernel flavor and the potentially optimized, with SIMD and less output,
          * force only kernels. Note that we also run the optimized kernel for free-energy
          * input when lambda=0, as the force output should match the non free-energy case.
@@ -567,6 +588,7 @@ protected:
         }
         for (const auto flavor : flavors)
         {
+            SCOPED_TRACE("Testing bonded kernel flavor: " + c_bondedKernelFlavorStrings[flavor]);
             OutputQuantities output;
             output.energy =
                     calculateSimpleBond(input_.ftype, iatoms.size(), iatoms.data(), &input_.iparams,
@@ -577,11 +599,23 @@ protected:
             // and bonded functions.
             EXPECT_TRUE((input_.fep || (output.dvdlambda == 0.0))) << "dvdlambda was " << output.dvdlambda;
             checkOutput(checker, output, flavor);
+            auto shiftForcesChecker = checker->checkCompound("Shift-Forces", "Shift-forces");
+            if (computeVirial(flavor))
+            {
+                shiftForcesChecker.setDefaultTolerance(shiftForcesTolerance_);
+                shiftForcesChecker.checkVector(output.fshift[CENTRAL], "Central");
+            }
+            else
+            {
+                // Permit omitting to compare shift forces with
+                // reference data when that is useless.
+                shiftForcesChecker.disableUnusedEntriesCheck();
+            }
         }
     }
     void testIfunc()
     {
-        test::TestReferenceChecker thisChecker =
+        TestReferenceChecker thisChecker =
                 checker_.checkCompound("FunctionType", interaction_function[input_.ftype].name)
                         .checkCompound("FEP", (input_.fep ? "Yes" : "No"));
         std::vector<t_iatom> iatoms;
@@ -610,7 +644,7 @@ TEST_P(ListedForcesTest, Ifunc)
 
 //! Function types for testing bonds. Add new terms at the end.
 std::vector<iListInput> c_InputBonds = {
-    { iListInput().setHarmonic(F_BONDS, 0.15, 500.0) },
+    { iListInput(2e-6F, 1e-8).setHarmonic(F_BONDS, 0.15, 500.0) },
     { iListInput(2e-6F, 1e-8).setHarmonic(F_BONDS, 0.15, 500.0, 0.17, 400.0) },
     { iListInput(1e-4F, 1e-8).setHarmonic(F_G96BONDS, 0.15, 50.0) },
     { iListInput().setHarmonic(F_G96BONDS, 0.15, 50.0, 0.17, 40.0) },
@@ -685,11 +719,42 @@ std::vector<iListInput> c_InputAnglesZeroAngle = {
     { iListInput(2e-3, 1e-8).setHarmonic(F_ANGLES, 0.0, 50.0) },
 };
 
-//! Coordinates for testing
+} // namespace
+} // namespace test
+
+//! Print an RVec to \c os
+static void PrintTo(const RVec& value, std::ostream* os)
+{
+    *os << value[XX] << " " << value[YY] << " " << value[ZZ] << std::endl;
+}
+
+//! Print a padded vector of RVec to \c os
+static void PrintTo(const PaddedVector<RVec>& vector, std::ostream* os)
+{
+    if (vector.empty())
+    {
+        *os << "Empty vector" << std::endl;
+    }
+    else
+    {
+        *os << "Vector of RVec containing:" << std::endl;
+        std::for_each(vector.begin(), vector.end(), [os](const RVec& v) { PrintTo(v, os); });
+    }
+}
+
+namespace test
+{
+namespace
+{
+
+/*! \brief Coordinates for testing
+ *
+ * Taken from a butane molecule, so we have some
+ * normal-sized bonds and angles to test.
+ *
+ * \todo Test also some weirder values */
 std::vector<PaddedVector<RVec>> c_coordinatesForTests = {
-    { { 0.0, 0.0, 0.0 }, { 0.0, 0.0, 0.2 }, { 0.005, 0.0, 0.1 }, { -0.001, 0.1, 0.0 } },
-    { { 0.5, 0.0, 0.0 }, { 0.5, 0.0, 0.15 }, { 0.5, 0.07, 0.22 }, { 0.5, 0.18, 0.22 } },
-    { { -0.1143, -0.0282, 0.0 }, { 0.0, 0.0434, 0.0 }, { 0.1185, -0.0138, 0.0 }, { -0.0195, 0.1498, 0.0 } }
+    { { 1.382, 1.573, 1.482 }, { 1.281, 1.559, 1.596 }, { 1.292, 1.422, 1.663 }, { 1.189, 1.407, 1.775 } }
 };
 
 //! Coordinates for testing bonds with zero length
@@ -749,6 +814,9 @@ INSTANTIATE_TEST_CASE_P(AngleZero,
                                            ::testing::ValuesIn(c_coordinatesForTestsZeroAngle),
                                            ::testing::ValuesIn(c_pbcForTests)));
 #endif
+
 } // namespace
 
+} // namespace test
+
 } // namespace gmx

diff --git a/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_0.xml
index bab7c13cfcf31e0286deea96ffeb2d6011c43dee..90a95418f0dbe9237539cf849aa2a4d886f65a60 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_0.xml
+++ b/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_0.xml
@@ -5,11 +5,6 @@
     <FEP Name="No">
       <Real Name="Epot ">84.797965428018102</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">-2.1316282072803006e-14</Real>
-        <Real Name="Y">-1.7763568394002505e-15</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
@@ -33,6 +28,13 @@
           <Real Name="Z">-166.17852018005416</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">-2.1316282072803006e-14</Real>
+          <Real Name="Y">-1.7763568394002505e-15</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_1.xml
index bab7c13cfcf31e0286deea96ffeb2d6011c43dee..90a95418f0dbe9237539cf849aa2a4d886f65a60 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_1.xml
+++ b/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_1.xml
@@ -5,11 +5,6 @@
     <FEP Name="No">
       <Real Name="Epot ">84.797965428018102</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">-2.1316282072803006e-14</Real>
-        <Real Name="Y">-1.7763568394002505e-15</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
@@ -33,6 +28,13 @@
           <Real Name="Z">-166.17852018005416</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">-2.1316282072803006e-14</Real>
+          <Real Name="Y">-1.7763568394002505e-15</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_2.xml
index bab7c13cfcf31e0286deea96ffeb2d6011c43dee..90a95418f0dbe9237539cf849aa2a4d886f65a60 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_2.xml
+++ b/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_2.xml
@@ -5,11 +5,6 @@
     <FEP Name="No">
       <Real Name="Epot ">84.797965428018102</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">-2.1316282072803006e-14</Real>
-        <Real Name="Y">-1.7763568394002505e-15</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
@@ -33,6 +28,13 @@
           <Real Name="Z">-166.17852018005416</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">-2.1316282072803006e-14</Real>
+          <Real Name="Y">-1.7763568394002505e-15</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_0.xml
index c7aa0c15773481743ce763cd3f34c29d790e447b..e5017b81e8e0bc66e21729139773a395f2417079 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_0.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_0.xml
@@ -3,36 +3,38 @@
 <ReferenceData>
   <FunctionType Name="ANGLES">
     <FEP Name="No">
-      <Real Name="Epot ">81.030065901054726</Real>
+      <Real Name="Epot ">1.8925926826529913</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">2.8421709430404007e-14</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">-423.84271406807136</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">1.8189894035458565e-12</Real>
+          <Real Name="X">21.211573973968179</Real>
+          <Real Name="Y">-58.969435807718355</Real>
+          <Real Name="Z">11.550849737392344</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-454.7214008888605</Real>
-          <Real Name="Y">300.68270098347142</Real>
-          <Real Name="Z">-43.928205747858783</Real>
+          <Real Name="X">-115.74940297353325</Real>
+          <Real Name="Y">90.134459028345958</Real>
+          <Real Name="Z">67.695781609192935</Real>
         </Vector>
         <Vector>
-          <Real Name="X">902.57551052358963</Real>
-          <Real Name="Y">-450.30370960820733</Real>
-          <Real Name="Z">-107.13348661087852</Real>
+          <Real Name="X">115.96357174411968</Real>
+          <Real Name="Y">-89.75343219276435</Real>
+          <Real Name="Z">-67.389261988486354</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-24.011395566657725</Real>
-          <Real Name="Y">149.62100862473594</Real>
-          <Real Name="Z">151.06169235873548</Real>
+          <Real Name="X">-21.425742744554601</Real>
+          <Real Name="Y">58.588408972136747</Real>
+          <Real Name="Z">-11.857369358098921</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">-3.5527136788005009e-15</Real>
+          <Real Name="Y">7.1054273576010019e-15</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_1.xml
index c7aa0c15773481743ce763cd3f34c29d790e447b..e5017b81e8e0bc66e21729139773a395f2417079 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_1.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_1.xml
@@ -3,36 +3,38 @@
 <ReferenceData>
   <FunctionType Name="ANGLES">
     <FEP Name="No">
-      <Real Name="Epot ">81.030065901054726</Real>
+      <Real Name="Epot ">1.8925926826529913</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">2.8421709430404007e-14</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">-423.84271406807136</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">1.8189894035458565e-12</Real>
+          <Real Name="X">21.211573973968179</Real>
+          <Real Name="Y">-58.969435807718355</Real>
+          <Real Name="Z">11.550849737392344</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-454.7214008888605</Real>
-          <Real Name="Y">300.68270098347142</Real>
-          <Real Name="Z">-43.928205747858783</Real>
+          <Real Name="X">-115.74940297353325</Real>
+          <Real Name="Y">90.134459028345958</Real>
+          <Real Name="Z">67.695781609192935</Real>
         </Vector>
         <Vector>
-          <Real Name="X">902.57551052358963</Real>
-          <Real Name="Y">-450.30370960820733</Real>
-          <Real Name="Z">-107.13348661087852</Real>
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index 30e4db134c14b0c0839041615eedd2e5e234dd1e..2b130885fd2b5d3f64b2abab3e6be5805e712d11 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_10.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_10.xml
@@ -1,103 +1,109 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_11.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_11.xml
index 30e4db134c14b0c0839041615eedd2e5e234dd1e..2b130885fd2b5d3f64b2abab3e6be5805e712d11 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_11.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_11.xml
@@ -1,103 +1,109 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_12.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_12.xml
index c42748f94ed8426e4ee3dc49974eb4cb878280ee..4ec069ce059c1079ed835e40ce1497db4132de36 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_12.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_13.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_13.xml
index c42748f94ed8426e4ee3dc49974eb4cb878280ee..4ec069ce059c1079ed835e40ce1497db4132de36 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_13.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_13.xml
@@ -1,104 +1,40 @@
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 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_14.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_14.xml
index c42748f94ed8426e4ee3dc49974eb4cb878280ee..4ec069ce059c1079ed835e40ce1497db4132de36 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_14.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_14.xml
@@ -1,104 +1,40 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_15.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_15.xml
index 6cf2b9294c18455a5b95617b6aeb6958b430bac8..d5ab6320bcb175f1bc7369cc2b2e6685d477ae7f 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_15.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_15.xml
@@ -1,103 +1,109 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_16.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_16.xml
index 6cf2b9294c18455a5b95617b6aeb6958b430bac8..d5ab6320bcb175f1bc7369cc2b2e6685d477ae7f 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_16.xml
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@@ -1,103 +1,109 @@
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+        <Real Name="dVdlambda ">-0.074801250000000333</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">67.581809515231726</Real>
-            <Real Name="Y">-107.88548641886848</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-1.2600000000000011</Real>
+            <Real Name="Y">1.38375</Real>
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           <Vector>
-            <Real Name="X">-180.3541432882482</Real>
-            <Real Name="Y">-125.74251274376144</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">3.8025000000000033</Real>
+            <Real Name="Y">-4.1400000000000015</Real>
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           <Vector>
-            <Real Name="X">-70.458340724603119</Real>
-            <Real Name="Y">79.069117251435074</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-3.8250000000000033</Real>
+            <Real Name="Y">4.1287500000000019</Real>
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           <Vector>
-            <Real Name="X">183.23067449761959</Real>
-            <Real Name="Y">154.55888191119485</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">1.2825000000000011</Real>
+            <Real Name="Y">-1.3725000000000012</Real>
+            <Real Name="Z">-0.5062499999999992</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
       <Lambda Name="1">
-        <Real Name="Epot ">26.351430093403899</Real>
-        <Real Name="dVdlambda ">-19.626431434250549</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">0.32441920000000046</Real>
+        <Real Name="dVdlambda ">-0.18298160000000019</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">55.993137462851266</Real>
-            <Real Name="Y">-89.385692905082365</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-1.5600000000000007</Real>
+            <Real Name="Y">1.1136000000000001</Real>
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           </Vector>
           <Vector>
-            <Real Name="X">-131.66393650722983</Real>
-            <Real Name="Y">-67.379861059233576</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">3.747200000000003</Real>
+            <Real Name="Y">-3.6848000000000014</Real>
+            <Real Name="Z">-1.7744000000000029</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-56.937068999985705</Real>
-            <Real Name="Y">44.908061359656728</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-2.9520000000000031</Real>
+            <Real Name="Y">3.7904000000000018</Real>
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           </Vector>
           <Vector>
-            <Real Name="X">132.60786804436427</Real>
-            <Real Name="Y">111.85749260465923</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">0.76480000000000103</Real>
+            <Real Name="Y">-1.2192000000000007</Real>
+            <Real Name="Z">-0.073599999999999777</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">2.2204460492503131e-16</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
     </FEP>
   </FunctionType>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_17.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_17.xml
index 6cf2b9294c18455a5b95617b6aeb6958b430bac8..d5ab6320bcb175f1bc7369cc2b2e6685d477ae7f 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_17.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_17.xml
@@ -1,103 +1,109 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="ANGLES">
+  <FunctionType Name="LINEAR_ANGLES">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">47.754363218123274</Real>
-        <Real Name="dVdlambda ">-23.341019125514077</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">0.40544900000000034</Real>
+        <Real Name="dVdlambda ">0.0461061999999995</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">75.63262801666059</Real>
-            <Real Name="Y">-120.73756120536734</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-0.94000000000000128</Real>
+            <Real Name="Y">1.532</Real>
+            <Real Name="Z">0.10800000000000157</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-231.44546404190362</Real>
-            <Real Name="Y">-202.05651342734745</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">3.6740000000000039</Real>
+            <Real Name="Y">-4.7460000000000013</Real>
+            <Real Name="Z">-1.078000000000003</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-81.250736811532079</Real>
-            <Real Name="Y">122.82602419582639</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-4.7200000000000042</Real>
+            <Real Name="Y">4.5880000000000036</Real>
+            <Real Name="Z">2.1819999999999995</Real>
           </Vector>
           <Vector>
-            <Real Name="X">237.06357283677511</Real>
-            <Real Name="Y">199.9680504368884</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">1.9860000000000011</Real>
+            <Real Name="Y">-1.3740000000000021</Real>
+            <Real Name="Z">-1.2119999999999984</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">2.2204460492503131e-16</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
       <Lambda Name="0.5">
-        <Real Name="Epot ">36.588573194355654</Real>
-        <Real Name="dVdlambda ">-21.36253704713792</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">0.33630187500000042</Real>
+        <Real Name="dVdlambda ">-0.074801250000000333</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">67.581809515231726</Real>
-            <Real Name="Y">-107.88548641886848</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-1.2600000000000011</Real>
+            <Real Name="Y">1.38375</Real>
+            <Real Name="Z">0.52875000000000172</Real>
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           <Vector>
-            <Real Name="X">-180.3541432882482</Real>
-            <Real Name="Y">-125.74251274376144</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">3.8025000000000033</Real>
+            <Real Name="Y">-4.1400000000000015</Real>
+            <Real Name="Z">-1.5637500000000026</Real>
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           <Vector>
-            <Real Name="X">-70.458340724603119</Real>
-            <Real Name="Y">79.069117251435074</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-3.8250000000000033</Real>
+            <Real Name="Y">4.1287500000000019</Real>
+            <Real Name="Z">1.5412500000000002</Real>
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           <Vector>
-            <Real Name="X">183.23067449761959</Real>
-            <Real Name="Y">154.55888191119485</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">1.2825000000000011</Real>
+            <Real Name="Y">-1.3725000000000012</Real>
+            <Real Name="Z">-0.5062499999999992</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
       <Lambda Name="1">
-        <Real Name="Epot ">26.351430093403899</Real>
-        <Real Name="dVdlambda ">-19.626431434250549</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">0.32441920000000046</Real>
+        <Real Name="dVdlambda ">-0.18298160000000019</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">55.993137462851266</Real>
-            <Real Name="Y">-89.385692905082365</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-1.5600000000000007</Real>
+            <Real Name="Y">1.1136000000000001</Real>
+            <Real Name="Z">0.99840000000000195</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-131.66393650722983</Real>
-            <Real Name="Y">-67.379861059233576</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">3.747200000000003</Real>
+            <Real Name="Y">-3.6848000000000014</Real>
+            <Real Name="Z">-1.7744000000000029</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-56.937068999985705</Real>
-            <Real Name="Y">44.908061359656728</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-2.9520000000000031</Real>
+            <Real Name="Y">3.7904000000000018</Real>
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           </Vector>
           <Vector>
-            <Real Name="X">132.60786804436427</Real>
-            <Real Name="Y">111.85749260465923</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">0.76480000000000103</Real>
+            <Real Name="Y">-1.2192000000000007</Real>
+            <Real Name="Z">-0.073599999999999777</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">2.2204460492503131e-16</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
     </FEP>
   </FunctionType>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_18.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_18.xml
index 96a9a4d5b8e73244759e07c5819e5cd522d2d101..93f86a533415996217ca69ce14fd50486df2ff94 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_18.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_18.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="G96ANGLES">
+  <FunctionType Name="CROSS_BOND_BOND">
     <FEP Name="No">
-      <Real Name="Epot ">498560.91300335468</Real>
+      <Real Name="Epot ">31.861317828672284</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">4.5474735088646412e-13</Real>
-        <Real Name="Y">-3.637978807091713e-12</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">1235.9715956671309</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+          <Real Name="X">16.257587884629597</Real>
+          <Real Name="Y">2.253527033513016</Real>
+          <Real Name="Z">-18.35014870146313</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-2668.4910272120733</Real>
-          <Real Name="Y">35527.672013255149</Real>
-          <Real Name="Z">-71.625971577244513</Real>
+          <Real Name="X">-20.123504115697898</Real>
+          <Real Name="Y">45.894702389791647</Real>
+          <Real Name="Z">-5.1967956150435111</Real>
         </Vector>
         <Vector>
-          <Real Name="X">4269.6264000620249</Real>
-          <Real Name="Y">-53206.394810827216</Real>
-          <Real Name="Z">-17777.323244105839</Real>
+          <Real Name="X">23.482174294989729</Real>
+          <Real Name="Y">-45.291492812053988</Real>
+          <Real Name="Z">2.2166442858348159</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-2837.1069685170814</Real>
-          <Real Name="Y">17678.722797572063</Real>
-          <Real Name="Z">17848.949215683086</Real>
+          <Real Name="X">-19.616258063921428</Real>
+          <Real Name="Y">-2.8567366112506756</Real>
+          <Real Name="Z">21.330300030671825</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">3.5527136788005009e-15</Real>
+          <Real Name="Y">-8.8817841970012523e-16</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_19.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_19.xml
index 96a9a4d5b8e73244759e07c5819e5cd522d2d101..93f86a533415996217ca69ce14fd50486df2ff94 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_19.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_19.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="G96ANGLES">
+  <FunctionType Name="CROSS_BOND_BOND">
     <FEP Name="No">
-      <Real Name="Epot ">498560.91300335468</Real>
+      <Real Name="Epot ">31.861317828672284</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">4.5474735088646412e-13</Real>
-        <Real Name="Y">-3.637978807091713e-12</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">1235.9715956671309</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+          <Real Name="X">16.257587884629597</Real>
+          <Real Name="Y">2.253527033513016</Real>
+          <Real Name="Z">-18.35014870146313</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-2668.4910272120733</Real>
-          <Real Name="Y">35527.672013255149</Real>
-          <Real Name="Z">-71.625971577244513</Real>
+          <Real Name="X">-20.123504115697898</Real>
+          <Real Name="Y">45.894702389791647</Real>
+          <Real Name="Z">-5.1967956150435111</Real>
         </Vector>
         <Vector>
-          <Real Name="X">4269.6264000620249</Real>
-          <Real Name="Y">-53206.394810827216</Real>
-          <Real Name="Z">-17777.323244105839</Real>
+          <Real Name="X">23.482174294989729</Real>
+          <Real Name="Y">-45.291492812053988</Real>
+          <Real Name="Z">2.2166442858348159</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-2837.1069685170814</Real>
-          <Real Name="Y">17678.722797572063</Real>
-          <Real Name="Z">17848.949215683086</Real>
+          <Real Name="X">-19.616258063921428</Real>
+          <Real Name="Y">-2.8567366112506756</Real>
+          <Real Name="Z">21.330300030671825</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">3.5527136788005009e-15</Real>
+          <Real Name="Y">-8.8817841970012523e-16</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_2.xml
index c7aa0c15773481743ce763cd3f34c29d790e447b..e5017b81e8e0bc66e21729139773a395f2417079 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_2.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_2.xml
@@ -3,36 +3,38 @@
 <ReferenceData>
   <FunctionType Name="ANGLES">
     <FEP Name="No">
-      <Real Name="Epot ">81.030065901054726</Real>
+      <Real Name="Epot ">1.8925926826529913</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">2.8421709430404007e-14</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">-423.84271406807136</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">1.8189894035458565e-12</Real>
+          <Real Name="X">21.211573973968179</Real>
+          <Real Name="Y">-58.969435807718355</Real>
+          <Real Name="Z">11.550849737392344</Real>
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         <Vector>
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-          <Real Name="Y">300.68270098347142</Real>
-          <Real Name="Z">-43.928205747858783</Real>
+          <Real Name="X">-115.74940297353325</Real>
+          <Real Name="Y">90.134459028345958</Real>
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         <Vector>
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-          <Real Name="Y">-450.30370960820733</Real>
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+          <Real Name="X">115.96357174411968</Real>
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+          <Real Name="Z">-67.389261988486354</Real>
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         <Vector>
-          <Real Name="X">-24.011395566657725</Real>
-          <Real Name="Y">149.62100862473594</Real>
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+          <Real Name="X">-21.425742744554601</Real>
+          <Real Name="Y">58.588408972136747</Real>
+          <Real Name="Z">-11.857369358098921</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">-3.5527136788005009e-15</Real>
+          <Real Name="Y">7.1054273576010019e-15</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_20.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_20.xml
index 96a9a4d5b8e73244759e07c5819e5cd522d2d101..93f86a533415996217ca69ce14fd50486df2ff94 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_20.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_20.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="G96ANGLES">
+  <FunctionType Name="CROSS_BOND_BOND">
     <FEP Name="No">
-      <Real Name="Epot ">498560.91300335468</Real>
+      <Real Name="Epot ">31.861317828672284</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">4.5474735088646412e-13</Real>
-        <Real Name="Y">-3.637978807091713e-12</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">1235.9715956671309</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+          <Real Name="X">16.257587884629597</Real>
+          <Real Name="Y">2.253527033513016</Real>
+          <Real Name="Z">-18.35014870146313</Real>
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 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_21.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_21.xml
index 49d9db7716ccfe5eb4e7f5ff492c040005393b48..c13a11b4b5e3c67168c583c5bab4ac78159bdc11 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_21.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_21.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="G96ANGLES">
+  <FunctionType Name="CROSS_BOND_ANGLE">
     <FEP Name="No">
-      <Real Name="Epot ">507096.06781186559</Real>
+      <Real Name="Epot ">5.1308089417545393</Real>
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-      <Vector Name="Central shift forces">
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         <Vector>
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-          <Real Name="Y">23736.892706218256</Real>
-          <Real Name="Z">0</Real>
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 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_22.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_22.xml
index 49d9db7716ccfe5eb4e7f5ff492c040005393b48..c13a11b4b5e3c67168c583c5bab4ac78159bdc11 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_22.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_22.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="G96ANGLES">
+  <FunctionType Name="CROSS_BOND_ANGLE">
     <FEP Name="No">
-      <Real Name="Epot ">507096.06781186559</Real>
+      <Real Name="Epot ">5.1308089417545393</Real>
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-      <Vector Name="Central shift forces">
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-        <Real Name="Y">-4.4722939476743021e-12</Real>
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         <Vector>
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-          <Real Name="Y">23736.892706218256</Real>
-          <Real Name="Z">0</Real>
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   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_23.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_23.xml
index 49d9db7716ccfe5eb4e7f5ff492c040005393b48..c13a11b4b5e3c67168c583c5bab4ac78159bdc11 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_23.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_23.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
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+  <FunctionType Name="CROSS_BOND_ANGLE">
     <FEP Name="No">
-      <Real Name="Epot ">507096.06781186559</Real>
+      <Real Name="Epot ">5.1308089417545393</Real>
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-          <Real Name="Y">23736.892706218256</Real>
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 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_24.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_24.xml
index 5fd55d11034cb43a140289b445d13874be46a75c..97ed4238c6dc27e82d9df6f13d253527428923cc 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_24.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_24.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
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+  <FunctionType Name="UREY_BRADLEY">
     <FEP Name="No">
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+      <Real Name="Epot ">9860.1743948700041</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_25.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_25.xml
index 5fd55d11034cb43a140289b445d13874be46a75c..97ed4238c6dc27e82d9df6f13d253527428923cc 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_25.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_25.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
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+  <FunctionType Name="UREY_BRADLEY">
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+      <Real Name="Epot ">9860.1743948700041</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_26.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_26.xml
index 5fd55d11034cb43a140289b445d13874be46a75c..97ed4238c6dc27e82d9df6f13d253527428923cc 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_26.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_26.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_27.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_27.xml
index a77655b98bba5262c9d093c5338fec7fa0c07219..dc176cfdd01308160a7f0f8140ae7327aab135f7 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_27.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_27.xml
@@ -1,103 +1,109 @@
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index a77655b98bba5262c9d093c5338fec7fa0c07219..dc176cfdd01308160a7f0f8140ae7327aab135f7 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_28.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_28.xml
@@ -1,103 +1,109 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_29.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_29.xml
index a77655b98bba5262c9d093c5338fec7fa0c07219..dc176cfdd01308160a7f0f8140ae7327aab135f7 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_29.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_29.xml
@@ -1,103 +1,109 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_3.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_3.xml
index 8f130f806f18733533c5eaae778535e81d260988..4daa51f8a46cca0377931fbaf38074ec9e3aba17 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_3.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_3.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_32.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_32.xml
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deleted file mode 100644 (file)
index ef90f2e..0000000
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_34.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_34.xml
deleted file mode 100644 (file)
index ef90f2e..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_34.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_35.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_35.xml
deleted file mode 100644 (file)
index ef90f2e..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_35.xml
+++ /dev/null
@@ -1,104 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_36.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_36.xml
deleted file mode 100644 (file)
index 590492c..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_36.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_37.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_37.xml
deleted file mode 100644 (file)
index 590492c..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_37.xml
+++ /dev/null
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_38.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_38.xml
deleted file mode 100644 (file)
index 590492c..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_38.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_39.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_39.xml
deleted file mode 100644 (file)
index 7a76f43..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_39.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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index 8f130f806f18733533c5eaae778535e81d260988..4daa51f8a46cca0377931fbaf38074ec9e3aba17 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_4.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_4.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_40.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_40.xml
deleted file mode 100644 (file)
index 7a76f43..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_40.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_41.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_41.xml
deleted file mode 100644 (file)
index 7a76f43..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_41.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_42.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_42.xml
deleted file mode 100644 (file)
index 18cc889..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_42.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_43.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_43.xml
deleted file mode 100644 (file)
index 18cc889..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_43.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_44.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_44.xml
deleted file mode 100644 (file)
index 18cc889..0000000
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_45.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_45.xml
deleted file mode 100644 (file)
index 18ac4c3..0000000
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deleted file mode 100644 (file)
index 18ac4c3..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_46.xml
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deleted file mode 100644 (file)
index 18ac4c3..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_47.xml
+++ /dev/null
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_48.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_48.xml
deleted file mode 100644 (file)
index 3c750c1..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_48.xml
+++ /dev/null
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_49.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_49.xml
deleted file mode 100644 (file)
index 3c750c1..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_49.xml
+++ /dev/null
@@ -1,104 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_5.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_5.xml
index 8f130f806f18733533c5eaae778535e81d260988..4daa51f8a46cca0377931fbaf38074ec9e3aba17 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_5.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_5.xml
@@ -2,37 +2,109 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_50.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_50.xml
deleted file mode 100644 (file)
index 3c750c1..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_50.xml
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deleted file mode 100644 (file)
index 6b27709..0000000
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deleted file mode 100644 (file)
index 6b27709..0000000
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deleted file mode 100644 (file)
index 6b27709..0000000
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deleted file mode 100644 (file)
index 9cab44b..0000000
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index 9cab44b..0000000
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deleted file mode 100644 (file)
index 9cab44b..0000000
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deleted file mode 100644 (file)
index 24bf314..0000000
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deleted file mode 100644 (file)
index 24bf314..0000000
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-          <Real Name="Y">31.545227278524752</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_59.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_59.xml
deleted file mode 100644 (file)
index 24bf314..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_59.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
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-    <FEP Name="No">
-      <Real Name="Epot ">36.191081825370688</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
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-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
-      <Sequence Name="Forces">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_6.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_6.xml
index 34e3cf54994dc2aae78d3092dd921d9fdca5e730..f2c8a39f029cba7cc9ce02463bb8cc77802d92ff 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_6.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_6.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="ANGLES">
+  <FunctionType Name="G96ANGLES">
     <FEP Name="No">
-      <Real Name="Epot ">47.631231917431272</Real>
+      <Real Name="Epot ">503614.15820294252</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
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       <Sequence Name="Forces">
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         <Vector>
-          <Real Name="X">76.147849407575862</Real>
-          <Real Name="Y">-121.56004451516648</Real>
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+          <Real Name="X">10184.071777974661</Real>
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         <Vector>
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+          <Real Name="X">-55667.901908388834</Real>
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         <Vector>
-          <Real Name="X">-81.648145884981545</Real>
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+          <Real Name="X">55813.225064922604</Real>
+          <Real Name="Y">-43238.857959217843</Real>
+          <Real Name="Z">-32408.901792064011</Real>
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         <Vector>
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-          <Real Name="Y">199.57371365739942</Real>
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+          <Real Name="Y">28245.593260075217</Real>
+          <Real Name="Z">-5716.4623156539474</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
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+          <Real Name="Y">-3.637978807091713e-12</Real>
+          <Real Name="Z">0</Real>
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+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_60.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_60.xml
deleted file mode 100644 (file)
index 5f739d8..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_60.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_61.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_61.xml
deleted file mode 100644 (file)
index 5f739d8..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_61.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_62.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_62.xml
deleted file mode 100644 (file)
index 5f739d8..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_62.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_63.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_63.xml
deleted file mode 100644 (file)
index 072350e..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_63.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_64.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_64.xml
deleted file mode 100644 (file)
index 072350e..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_64.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_65.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_65.xml
deleted file mode 100644 (file)
index 072350e..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_65.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_66.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_66.xml
deleted file mode 100644 (file)
index db0822d..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_66.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_67.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_67.xml
deleted file mode 100644 (file)
index db0822d..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_67.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_68.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_68.xml
deleted file mode 100644 (file)
index db0822d..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_68.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_69.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_69.xml
deleted file mode 100644 (file)
index f399eea..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_69.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_7.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_7.xml
index 34e3cf54994dc2aae78d3092dd921d9fdca5e730..f2c8a39f029cba7cc9ce02463bb8cc77802d92ff 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_7.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_7.xml
@@ -1,38 +1,40 @@
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+  <FunctionType Name="G96ANGLES">
     <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_70.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_70.xml
deleted file mode 100644 (file)
index f399eea..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_70.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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deleted file mode 100644 (file)
index f399eea..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_71.xml
+++ /dev/null
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_72.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_72.xml
deleted file mode 100644 (file)
index cf18e40..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_72.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_73.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_73.xml
deleted file mode 100644 (file)
index cf18e40..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_73.xml
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@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_74.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_74.xml
deleted file mode 100644 (file)
index cf18e40..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_74.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_75.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_75.xml
deleted file mode 100644 (file)
index 8bb6bdd..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_75.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_76.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_76.xml
deleted file mode 100644 (file)
index 8bb6bdd..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_76.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_77.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_77.xml
deleted file mode 100644 (file)
index 8bb6bdd..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_77.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_78.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_78.xml
deleted file mode 100644 (file)
index 72af88c..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_78.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_79.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_79.xml
deleted file mode 100644 (file)
index 72af88c..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_79.xml
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index 34e3cf54994dc2aae78d3092dd921d9fdca5e730..f2c8a39f029cba7cc9ce02463bb8cc77802d92ff 100644 (file)
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@@ -1,38 +1,40 @@
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deleted file mode 100644 (file)
index 72af88c..0000000
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deleted file mode 100644 (file)
index 961b219..0000000
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deleted file mode 100644 (file)
index 961b219..0000000
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deleted file mode 100644 (file)
index 961b219..0000000
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deleted file mode 100644 (file)
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index 30e4db134c14b0c0839041615eedd2e5e234dd1e..2b130885fd2b5d3f64b2abab3e6be5805e712d11 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_9.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_9.xml
@@ -1,103 +1,109 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_90.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_90.xml
deleted file mode 100644 (file)
index 43b074f..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_90.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_91.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_91.xml
deleted file mode 100644 (file)
index 43b074f..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_91.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_92.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_92.xml
deleted file mode 100644 (file)
index 43b074f..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_92.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_93.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_93.xml
deleted file mode 100644 (file)
index 009a345..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_93.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_94.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_94.xml
deleted file mode 100644 (file)
index 009a345..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_94.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_95.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_95.xml
deleted file mode 100644 (file)
index 009a345..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_95.xml
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deleted file mode 100644 (file)
index c697d45..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_96.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_97.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_97.xml
deleted file mode 100644 (file)
index c697d45..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_97.xml
+++ /dev/null
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-          <Real Name="Y">85.287876180150477</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-      </Sequence>
-    </FEP>
-  </FunctionType>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_98.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_98.xml
deleted file mode 100644 (file)
index c697d45..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_98.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <FunctionType Name="QANGLES">
-    <FEP Name="No">
-      <Real Name="Epot ">14.524165740903101</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
-      <Sequence Name="Forces">
-        <Int Name="Length">4</Int>
-        <Vector>
-          <Real Name="X">99.48129963549944</Real>
-          <Real Name="Y">-158.80883447398864</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">-109.51293003571016</Real>
-          <Real Name="Y">138.02652324278287</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">-91.077764839445948</Real>
-          <Real Name="Y">-64.505564948944709</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">101.10939523965666</Real>
-          <Real Name="Y">85.287876180150477</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-      </Sequence>
-    </FEP>
-  </FunctionType>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/BondZeroLength_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/BondZeroLength_ListedForcesTest_Ifunc_0.xml
index 160a61dd25154c06dc86839c30b5567df965f88c..e46f2320ca90cadd9950e9becf62b2d2f9c1a02e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/BondZeroLength_ListedForcesTest_Ifunc_0.xml
+++ b/src/gromacs/listed_forces/tests/refdata/BondZeroLength_ListedForcesTest_Ifunc_0.xml
@@ -5,11 +5,6 @@
     <FEP Name="No">
       <Real Name="Epot ">2.5062500000000005</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
@@ -33,6 +28,13 @@
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/BondZeroLength_ListedForcesTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/BondZeroLength_ListedForcesTest_Ifunc_1.xml
index 160a61dd25154c06dc86839c30b5567df965f88c..e46f2320ca90cadd9950e9becf62b2d2f9c1a02e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/BondZeroLength_ListedForcesTest_Ifunc_1.xml
+++ b/src/gromacs/listed_forces/tests/refdata/BondZeroLength_ListedForcesTest_Ifunc_1.xml
@@ -5,11 +5,6 @@
     <FEP Name="No">
       <Real Name="Epot ">2.5062500000000005</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
@@ -33,6 +28,13 @@
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/BondZeroLength_ListedForcesTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/BondZeroLength_ListedForcesTest_Ifunc_2.xml
index 160a61dd25154c06dc86839c30b5567df965f88c..e46f2320ca90cadd9950e9becf62b2d2f9c1a02e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/BondZeroLength_ListedForcesTest_Ifunc_2.xml
+++ b/src/gromacs/listed_forces/tests/refdata/BondZeroLength_ListedForcesTest_Ifunc_2.xml
@@ -5,11 +5,6 @@
     <FEP Name="No">
       <Real Name="Epot ">2.5062500000000005</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
@@ -33,6 +28,13 @@
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_0.xml
index cb6b265d8f24fe62552b26789f8de3556881e120..19c8b322fcda190a2f98f27d772aba10835dffac 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_0.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_0.xml
@@ -3,36 +3,38 @@
 <ReferenceData>
   <FunctionType Name="BONDS">
     <FEP Name="No">
-      <Real Name="Epot ">1.2647374845299071</Real>
+      <Real Name="Epot ">0.006378093805285345</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">25.000000000000007</Real>
+          <Real Name="X">-0.97326747891234378</Real>
+          <Real Name="Y">-0.13490836341359236</Real>
+          <Real Name="Z">1.0985395306535377</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-1.2453212707919168</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">-0.093574584161668639</Real>
+          <Real Name="X">1.0776521097102301</Real>
+          <Real Name="Y">-1.1651547656146142</Real>
+          <Real Name="Z">-0.46274223397551018</Real>
         </Vector>
         <Vector>
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-          <Real Name="Y">-2.9853432198657242</Real>
-          <Real Name="Z">-21.921082195972616</Real>
+          <Real Name="X">-1.0807238088737079</Real>
+          <Real Name="Y">1.1578778118326993</Real>
+          <Real Name="Z">0.42585307171509801</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-0.17912059319194346</Real>
-          <Real Name="Y">2.9853432198657242</Real>
-          <Real Name="Z">-2.9853432198657242</Real>
+          <Real Name="X">0.9763391780758216</Real>
+          <Real Name="Y">0.14218531719550712</Real>
+          <Real Name="Z">-1.0616503683931255</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_1.xml
index cb6b265d8f24fe62552b26789f8de3556881e120..19c8b322fcda190a2f98f27d772aba10835dffac 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_1.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_1.xml
@@ -3,36 +3,38 @@
 <ReferenceData>
   <FunctionType Name="BONDS">
     <FEP Name="No">
-      <Real Name="Epot ">1.2647374845299071</Real>
+      <Real Name="Epot ">0.006378093805285345</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">25.000000000000007</Real>
+          <Real Name="X">-0.97326747891234378</Real>
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+          <Real Name="Z">1.0985395306535377</Real>
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         <Vector>
-          <Real Name="X">-1.2453212707919168</Real>
-          <Real Name="Y">0</Real>
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+          <Real Name="X">1.0776521097102301</Real>
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         <Vector>
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-          <Real Name="Y">2.9853432198657242</Real>
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+          <Real Name="X">0.9763391780758216</Real>
+          <Real Name="Y">0.14218531719550712</Real>
+          <Real Name="Z">-1.0616503683931255</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_10.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_10.xml
index 7fb15b3f4e4855262b6c66da5742e1c894f7d691..094a98a8b8b543038cc87e7c8d55c9e44de7309e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_10.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_10.xml
@@ -1,103 +1,109 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="BONDS">
+  <FunctionType Name="G96BONDS">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">1.2647374845299071</Real>
-        <Real Name="dVdlambda ">-0.16968249896866106</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">0.60119176217500003</Real>
+        <Real Name="dVdlambda ">0.1393732951300003</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">25.000000000000007</Real>
+            <Real Name="X">0.63936534999999972</Real>
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-            <Real Name="X">-1.2453212707919168</Real>
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           <Vector>
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-            <Real Name="Y">2.9853432198657242</Real>
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+            <Real Name="X">-0.65210330000000005</Real>
+            <Real Name="Y">-0.094966499999999412</Real>
+            <Real Name="Z">0.70908319999999947</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
       <Lambda Name="0.5">
-        <Real Name="Epot ">1.2432329851487109</Real>
-        <Real Name="dVdlambda ">0.06866450144387537</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">0.62991383595750006</Real>
+        <Real Name="dVdlambda ">0.088903295130000309</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">18.000000000000004</Real>
+            <Real Name="X">0.62087881499999975</Real>
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-            <Real Name="X">-1.3455084199602405</Real>
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         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
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+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
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       </Lambda>
       <Lambda Name="1">
-        <Real Name="Epot ">1.3184019859737826</Real>
-        <Real Name="dVdlambda ">0.21701150185641158</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
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+        <Real Name="Epot ">0.64489340974000009</Real>
+        <Real Name="dVdlambda ">0.029433295130000287</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">12</Real>
+            <Real Name="X">0.59229227999999978</Real>
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+        <Shift-Forces Name="Shift-forces">
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+            <Real Name="Y">0</Real>
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       </Lambda>
     </FEP>
   </FunctionType>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_11.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_11.xml
index 7fb15b3f4e4855262b6c66da5742e1c894f7d691..094a98a8b8b543038cc87e7c8d55c9e44de7309e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_11.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_11.xml
@@ -1,103 +1,109 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="BONDS">
+  <FunctionType Name="G96BONDS">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">1.2647374845299071</Real>
-        <Real Name="dVdlambda ">-0.16968249896866106</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">0.60119176217500003</Real>
+        <Real Name="dVdlambda ">0.1393732951300003</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">25.000000000000007</Real>
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         </Sequence>
+        <Shift-Forces Name="Shift-forces">
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+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
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       <Lambda Name="0.5">
-        <Real Name="Epot ">1.2432329851487109</Real>
-        <Real Name="dVdlambda ">0.06866450144387537</Real>
-        <Vector Name="Central shift forces">
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-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">0.62991383595750006</Real>
+        <Real Name="dVdlambda ">0.088903295130000309</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">18.000000000000004</Real>
+            <Real Name="X">0.62087881499999975</Real>
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+            <Real Name="Y">-0.092219849999999423</Real>
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           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
       <Lambda Name="1">
-        <Real Name="Epot ">1.3184019859737826</Real>
-        <Real Name="dVdlambda ">0.21701150185641158</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
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+        <Real Name="Epot ">0.64489340974000009</Real>
+        <Real Name="dVdlambda ">0.029433295130000287</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
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+            <Real Name="X">0.59229227999999978</Real>
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           <Vector>
-            <Real Name="X">-1.3957579521846717</Real>
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+            <Real Name="X">-0.65680552000000048</Real>
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+            <Real Name="X">-0.60408264000000012</Real>
+            <Real Name="Y">-0.08797319999999946</Real>
+            <Real Name="Z">0.65686655999999954</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
     </FEP>
   </FunctionType>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_12.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_12.xml
index eba615b020de1d0e250eb5382e4040e859094320..b02250312c8ce2e1b58f37883cb763ef4dfeb5f8 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_12.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_12.xml
@@ -1,104 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="BONDS">
-    <FEP Name="Yes">
-      <Lambda Name="0">
-        <Real Name="Epot ">1.0503787975412509</Real>
-        <Real Name="dVdlambda ">0.69997474683058403</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+  <FunctionType Name="CUBICBONDS">
+    <FEP Name="No">
+      <Real Name="Epot ">0.0074206788516493743</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">0.45585011220943999</Real>
+          <Real Name="Y">0.063187144266655115</Real>
+          <Real Name="Z">-0.51452388902847734</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
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-      <Lambda Name="0.5">
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-        <Real Name="dVdlambda ">0.77296464556281741</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+        <Vector>
+          <Real Name="X">-0.50582734363329018</Real>
+          <Real Name="Y">0.55925655619401793</Real>
+          <Real Name="Z">0.2101171158104842</Real>
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+        <Vector>
+          <Real Name="X">0.51816676782287119</Real>
+          <Real Name="Y">-0.55426075826664134</Real>
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-        <Sequence Name="Forces">
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-      <Lambda Name="1">
-        <Real Name="Epot ">1.8083434431040684</Real>
-        <Real Name="dVdlambda ">0.75595454429505116</Real>
-        <Vector Name="Central shift forces">
+      </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
           <Real Name="Z">0</Real>
         </Vector>
-        <Sequence Name="Forces">
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-            <Real Name="Y">24.000000000000011</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_13.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_13.xml
index eba615b020de1d0e250eb5382e4040e859094320..b02250312c8ce2e1b58f37883cb763ef4dfeb5f8 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_13.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_13.xml
@@ -1,104 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="BONDS">
-    <FEP Name="Yes">
-      <Lambda Name="0">
-        <Real Name="Epot ">1.0503787975412509</Real>
-        <Real Name="dVdlambda ">0.69997474683058403</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+  <FunctionType Name="CUBICBONDS">
+    <FEP Name="No">
+      <Real Name="Epot ">0.0074206788516493743</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">0.45585011220943999</Real>
+          <Real Name="Y">0.063187144266655115</Real>
+          <Real Name="Z">-0.51452388902847734</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
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-            <Real Name="X">0</Real>
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-            <Real Name="Y">20.000000000000004</Real>
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-      </Lambda>
-      <Lambda Name="0.5">
-        <Real Name="Epot ">1.4223636456396012</Real>
-        <Real Name="dVdlambda ">0.77296464556281741</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+        <Vector>
+          <Real Name="X">-0.50582734363329018</Real>
+          <Real Name="Y">0.55925655619401793</Real>
+          <Real Name="Z">0.2101171158104842</Real>
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+        <Vector>
+          <Real Name="X">0.51816676782287119</Real>
+          <Real Name="Y">-0.55426075826664134</Real>
+          <Real Name="Z">-0.20469252849744657</Real>
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+        <Vector>
+          <Real Name="X">-0.46818953639902094</Real>
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+          <Real Name="Z">0.50909930171543971</Real>
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-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">-4.5000000000000036</Real>
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-            <Real Name="Y">-19.411688245431421</Real>
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-            <Real Name="X">0</Real>
-            <Real Name="Y">22.500000000000004</Real>
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-      </Lambda>
-      <Lambda Name="1">
-        <Real Name="Epot ">1.8083434431040684</Real>
-        <Real Name="dVdlambda ">0.75595454429505116</Real>
-        <Vector Name="Central shift forces">
+      </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
           <Real Name="Z">0</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
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-            <Real Name="Y">24.000000000000011</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_14.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_14.xml
index eba615b020de1d0e250eb5382e4040e859094320..b02250312c8ce2e1b58f37883cb763ef4dfeb5f8 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_14.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_14.xml
@@ -1,104 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="BONDS">
-    <FEP Name="Yes">
-      <Lambda Name="0">
-        <Real Name="Epot ">1.0503787975412509</Real>
-        <Real Name="dVdlambda ">0.69997474683058403</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+  <FunctionType Name="CUBICBONDS">
+    <FEP Name="No">
+      <Real Name="Epot ">0.0074206788516493743</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">0.45585011220943999</Real>
+          <Real Name="Y">0.063187144266655115</Real>
+          <Real Name="Z">-0.51452388902847734</Real>
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-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
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-      <Lambda Name="0.5">
-        <Real Name="Epot ">1.4223636456396012</Real>
-        <Real Name="dVdlambda ">0.77296464556281741</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+        <Vector>
+          <Real Name="X">-0.50582734363329018</Real>
+          <Real Name="Y">0.55925655619401793</Real>
+          <Real Name="Z">0.2101171158104842</Real>
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+        <Vector>
+          <Real Name="X">0.51816676782287119</Real>
+          <Real Name="Y">-0.55426075826664134</Real>
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-        <Sequence Name="Forces">
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-            <Real Name="X">0</Real>
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-            <Real Name="Y">22.500000000000004</Real>
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-      <Lambda Name="1">
-        <Real Name="Epot ">1.8083434431040684</Real>
-        <Real Name="dVdlambda ">0.75595454429505116</Real>
-        <Vector Name="Central shift forces">
+      </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
           <Real Name="Z">0</Real>
         </Vector>
-        <Sequence Name="Forces">
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-          <Vector>
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-        </Sequence>
-      </Lambda>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_15.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_15.xml
index 9f9e6a6a42e5b1d86fd3f8de2f09ef3985599c91..f4bcc823d3a9bcf349a49d8cc776ab906c5d219f 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_15.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_15.xml
@@ -1,103 +1,109 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="BONDS">
+  <FunctionType Name="MORSE">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">1.1669629125344443</Real>
-        <Real Name="dVdlambda ">-0.53826752750229678</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
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+        <Real Name="Epot ">0.0050728139182472523</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_16.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_16.xml
index 9f9e6a6a42e5b1d86fd3f8de2f09ef3985599c91..f4bcc823d3a9bcf349a49d8cc776ab906c5d219f 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_16.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_16.xml
@@ -1,103 +1,109 @@
 <?xml version="1.0"?>
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 <ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_17.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_17.xml
index 9f9e6a6a42e5b1d86fd3f8de2f09ef3985599c91..f4bcc823d3a9bcf349a49d8cc776ab906c5d219f 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_17.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_17.xml
@@ -1,103 +1,109 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_18.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_18.xml
index 754e7bd876a537ceb7d1889b841d19aeac8b59be..6040df7f7f063ffeec10be8f87bde2649bc54e52 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_18.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_18.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="G96BONDS">
+  <FunctionType Name="MORSE">
     <FEP Name="No">
-      <Real Name="Epot ">0.60729552401249998</Real>
+      <Real Name="Epot ">0.0055358219840254659</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">-1.0999999999999999</Real>
+          <Real Name="X">-0.84131268781639024</Real>
+          <Real Name="Y">-0.11661760029138095</Real>
+          <Real Name="Z">0.94960045951553052</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-0.034993749999999997</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">1.7998749999999999</Real>
+          <Real Name="X">0.9315616595764038</Real>
+          <Real Name="Y">-1.007392320719684</Real>
+          <Real Name="Z">-0.39990217697727293</Real>
         </Vector>
         <Vector>
-          <Real Name="X">0.073982949999999992</Real>
-          <Real Name="Y">-0.64982000000000006</Real>
-          <Real Name="Z">-0.050054999999999961</Real>
+          <Real Name="X">-0.93438448008972208</Real>
+          <Real Name="Y">1.0010775654290693</Real>
+          <Real Name="Z">0.36819663914064804</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-0.038989200000000002</Real>
-          <Real Name="Y">0.64982000000000006</Real>
-          <Real Name="Z">-0.64982000000000006</Real>
+          <Real Name="X">0.84413550832970863</Real>
+          <Real Name="Y">0.12293235558199563</Real>
+          <Real Name="Z">-0.91789492167890563</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_19.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_19.xml
index 754e7bd876a537ceb7d1889b841d19aeac8b59be..6040df7f7f063ffeec10be8f87bde2649bc54e52 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_19.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_19.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="G96BONDS">
+  <FunctionType Name="MORSE">
     <FEP Name="No">
-      <Real Name="Epot ">0.60729552401249998</Real>
+      <Real Name="Epot ">0.0055358219840254659</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">-1.0999999999999999</Real>
+          <Real Name="X">-0.84131268781639024</Real>
+          <Real Name="Y">-0.11661760029138095</Real>
+          <Real Name="Z">0.94960045951553052</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-0.034993749999999997</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">1.7998749999999999</Real>
+          <Real Name="X">0.9315616595764038</Real>
+          <Real Name="Y">-1.007392320719684</Real>
+          <Real Name="Z">-0.39990217697727293</Real>
         </Vector>
         <Vector>
-          <Real Name="X">0.073982949999999992</Real>
-          <Real Name="Y">-0.64982000000000006</Real>
-          <Real Name="Z">-0.050054999999999961</Real>
+          <Real Name="X">-0.93438448008972208</Real>
+          <Real Name="Y">1.0010775654290693</Real>
+          <Real Name="Z">0.36819663914064804</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-0.038989200000000002</Real>
-          <Real Name="Y">0.64982000000000006</Real>
-          <Real Name="Z">-0.64982000000000006</Real>
+          <Real Name="X">0.84413550832970863</Real>
+          <Real Name="Y">0.12293235558199563</Real>
+          <Real Name="Z">-0.91789492167890563</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_2.xml
index cb6b265d8f24fe62552b26789f8de3556881e120..19c8b322fcda190a2f98f27d772aba10835dffac 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_2.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_2.xml
@@ -3,36 +3,38 @@
 <ReferenceData>
   <FunctionType Name="BONDS">
     <FEP Name="No">
-      <Real Name="Epot ">1.2647374845299071</Real>
+      <Real Name="Epot ">0.006378093805285345</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">25.000000000000007</Real>
+          <Real Name="X">-0.97326747891234378</Real>
+          <Real Name="Y">-0.13490836341359236</Real>
+          <Real Name="Z">1.0985395306535377</Real>
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         <Vector>
-          <Real Name="X">-1.2453212707919168</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">-0.093574584161668639</Real>
+          <Real Name="X">1.0776521097102301</Real>
+          <Real Name="Y">-1.1651547656146142</Real>
+          <Real Name="Z">-0.46274223397551018</Real>
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         <Vector>
-          <Real Name="X">1.4244418639838603</Real>
-          <Real Name="Y">-2.9853432198657242</Real>
-          <Real Name="Z">-21.921082195972616</Real>
+          <Real Name="X">-1.0807238088737079</Real>
+          <Real Name="Y">1.1578778118326993</Real>
+          <Real Name="Z">0.42585307171509801</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-0.17912059319194346</Real>
-          <Real Name="Y">2.9853432198657242</Real>
-          <Real Name="Z">-2.9853432198657242</Real>
+          <Real Name="X">0.9763391780758216</Real>
+          <Real Name="Y">0.14218531719550712</Real>
+          <Real Name="Z">-1.0616503683931255</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_20.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_20.xml
index 754e7bd876a537ceb7d1889b841d19aeac8b59be..6040df7f7f063ffeec10be8f87bde2649bc54e52 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_20.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_20.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="G96BONDS">
+  <FunctionType Name="MORSE">
     <FEP Name="No">
-      <Real Name="Epot ">0.60729552401249998</Real>
+      <Real Name="Epot ">0.0055358219840254659</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">-1.0999999999999999</Real>
+          <Real Name="X">-0.84131268781639024</Real>
+          <Real Name="Y">-0.11661760029138095</Real>
+          <Real Name="Z">0.94960045951553052</Real>
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         <Vector>
-          <Real Name="X">-0.034993749999999997</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">1.7998749999999999</Real>
+          <Real Name="X">0.9315616595764038</Real>
+          <Real Name="Y">-1.007392320719684</Real>
+          <Real Name="Z">-0.39990217697727293</Real>
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         <Vector>
-          <Real Name="X">0.073982949999999992</Real>
-          <Real Name="Y">-0.64982000000000006</Real>
-          <Real Name="Z">-0.050054999999999961</Real>
+          <Real Name="X">-0.93438448008972208</Real>
+          <Real Name="Y">1.0010775654290693</Real>
+          <Real Name="Z">0.36819663914064804</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-0.038989200000000002</Real>
-          <Real Name="Y">0.64982000000000006</Real>
-          <Real Name="Z">-0.64982000000000006</Real>
+          <Real Name="X">0.84413550832970863</Real>
+          <Real Name="Y">0.12293235558199563</Real>
+          <Real Name="Z">-0.91789492167890563</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_21.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_21.xml
index 2c0a671b45075937a56cd8458d7a312778da2b9a..8010fc344adedb2eb957b9e80ed7a32d8152b639 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_21.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_21.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="G96BONDS">
+  <FunctionType Name="FENEBONDS">
     <FEP Name="No">
-      <Real Name="Epot ">0.68660874999999988</Real>
+      <Real Name="Epot ">0.18959383927086038</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">-0.95624999999999993</Real>
+          <Real Name="X">-0.59147774272182241</Real>
+          <Real Name="Y">-0.081987013842628936</Real>
+          <Real Name="Z">0.66760854128997849</Real>
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         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">-0.49070000000000003</Real>
-          <Real Name="Z">0.46554999999999991</Real>
+          <Real Name="X">0.65588950958050518</Real>
+          <Real Name="Y">-0.72023226430641119</Real>
+          <Real Name="Z">-0.27528232496891542</Real>
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         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">-0.26774999999999982</Real>
-          <Real Name="Z">0.49070000000000003</Real>
+          <Real Name="X">-0.66753571468553319</Real>
+          <Real Name="Y">0.71438569351406245</Real>
+          <Real Name="Z">0.26349788228677368</Real>
         </Vector>
         <Vector>
+          <Real Name="X">0.60312394782685042</Real>
+          <Real Name="Y">0.08783358463497766</Real>
+          <Real Name="Z">-0.65582409860783675</Real>
+        </Vector>
+      </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
           <Real Name="X">0</Real>
-          <Real Name="Y">0.75844999999999985</Real>
+          <Real Name="Y">0</Real>
           <Real Name="Z">0</Real>
         </Vector>
-      </Sequence>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_22.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_22.xml
index 2c0a671b45075937a56cd8458d7a312778da2b9a..8010fc344adedb2eb957b9e80ed7a32d8152b639 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_22.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_22.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="G96BONDS">
+  <FunctionType Name="FENEBONDS">
     <FEP Name="No">
-      <Real Name="Epot ">0.68660874999999988</Real>
+      <Real Name="Epot ">0.18959383927086038</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">-0.95624999999999993</Real>
+          <Real Name="X">-0.59147774272182241</Real>
+          <Real Name="Y">-0.081987013842628936</Real>
+          <Real Name="Z">0.66760854128997849</Real>
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         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">-0.49070000000000003</Real>
-          <Real Name="Z">0.46554999999999991</Real>
+          <Real Name="X">0.65588950958050518</Real>
+          <Real Name="Y">-0.72023226430641119</Real>
+          <Real Name="Z">-0.27528232496891542</Real>
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         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">-0.26774999999999982</Real>
-          <Real Name="Z">0.49070000000000003</Real>
+          <Real Name="X">-0.66753571468553319</Real>
+          <Real Name="Y">0.71438569351406245</Real>
+          <Real Name="Z">0.26349788228677368</Real>
         </Vector>
         <Vector>
+          <Real Name="X">0.60312394782685042</Real>
+          <Real Name="Y">0.08783358463497766</Real>
+          <Real Name="Z">-0.65582409860783675</Real>
+        </Vector>
+      </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
           <Real Name="X">0</Real>
-          <Real Name="Y">0.75844999999999985</Real>
+          <Real Name="Y">0</Real>
           <Real Name="Z">0</Real>
         </Vector>
-      </Sequence>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_23.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_23.xml
index 2c0a671b45075937a56cd8458d7a312778da2b9a..8010fc344adedb2eb957b9e80ed7a32d8152b639 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_23.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_23.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="G96BONDS">
+  <FunctionType Name="FENEBONDS">
     <FEP Name="No">
-      <Real Name="Epot ">0.68660874999999988</Real>
+      <Real Name="Epot ">0.18959383927086038</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">-0.95624999999999993</Real>
+          <Real Name="X">-0.59147774272182241</Real>
+          <Real Name="Y">-0.081987013842628936</Real>
+          <Real Name="Z">0.66760854128997849</Real>
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         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">-0.49070000000000003</Real>
-          <Real Name="Z">0.46554999999999991</Real>
+          <Real Name="X">0.65588950958050518</Real>
+          <Real Name="Y">-0.72023226430641119</Real>
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         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">-0.26774999999999982</Real>
-          <Real Name="Z">0.49070000000000003</Real>
+          <Real Name="X">-0.66753571468553319</Real>
+          <Real Name="Y">0.71438569351406245</Real>
+          <Real Name="Z">0.26349788228677368</Real>
         </Vector>
         <Vector>
+          <Real Name="X">0.60312394782685042</Real>
+          <Real Name="Y">0.08783358463497766</Real>
+          <Real Name="Z">-0.65582409860783675</Real>
+        </Vector>
+      </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
           <Real Name="X">0</Real>
-          <Real Name="Y">0.75844999999999985</Real>
+          <Real Name="Y">0</Real>
           <Real Name="Z">0</Real>
         </Vector>
-      </Sequence>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_24.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_24.xml
deleted file mode 100644 (file)
index 09f5fe5..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_24.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <FunctionType Name="G96BONDS">
-    <FEP Name="No">
-      <Real Name="Epot ">0.57293653536140243</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
-      <Sequence Name="Forces">
-        <Int Name="Length">4</Int>
-        <Vector>
-          <Real Name="X">-0.75328814924999987</Real>
-          <Real Name="Y">-0.47187604099999991</Real>
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-          <Real Name="Y">0.85135774359999994</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_25.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_25.xml
deleted file mode 100644 (file)
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deleted file mode 100644 (file)
index 09f5fe5..0000000
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deleted file mode 100644 (file)
index 05c1156..0000000
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_29.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_29.xml
deleted file mode 100644 (file)
index 05c1156..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_29.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_36.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_36.xml
deleted file mode 100644 (file)
index 3b8cb16..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_36.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_37.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_37.xml
deleted file mode 100644 (file)
index 3b8cb16..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_37.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_38.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_38.xml
deleted file mode 100644 (file)
index 3b8cb16..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_38.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_39.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_39.xml
deleted file mode 100644 (file)
index 9bbbb5b..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_39.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_4.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_4.xml
index ce1c7556fcae50a1340b20bbdc9493a028eea333..ad2344fb66e8f5d204a6b7b01721541c1540d27b 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_4.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_4.xml
@@ -2,37 +2,109 @@
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     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_40.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_40.xml
deleted file mode 100644 (file)
index 9bbbb5b..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_40.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_41.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_41.xml
deleted file mode 100644 (file)
index 9bbbb5b..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_41.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_42.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_42.xml
deleted file mode 100644 (file)
index 1f3878b..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_42.xml
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@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_43.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_43.xml
deleted file mode 100644 (file)
index 1f3878b..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_43.xml
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deleted file mode 100644 (file)
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_54.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_54.xml
deleted file mode 100644 (file)
index 2826e88..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_54.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_55.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_55.xml
deleted file mode 100644 (file)
index 2826e88..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_55.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_56.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_56.xml
deleted file mode 100644 (file)
index 2826e88..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_56.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
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-    <FEP Name="No">
-      <Real Name="Epot ">1.117796030667102</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
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-      <Sequence Name="Forces">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_57.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_57.xml
deleted file mode 100644 (file)
index da84a49..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_57.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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-      <Real Name="Epot ">1.0441944985358704</Real>
-      <Real Name="dVdlambda ">0</Real>
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-        <Real Name="X">0</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_58.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_58.xml
deleted file mode 100644 (file)
index da84a49..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_58.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_59.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_59.xml
deleted file mode 100644 (file)
index da84a49..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_59.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
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-      <Sequence Name="Forces">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_6.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_6.xml
index 8db953e3ca3cb67768d2c33d5e4dcf967df7b722..9703beefb1ba8e97da9496b1ab6ebdf6bc6773fa 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_6.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_6.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="BONDS">
+  <FunctionType Name="G96BONDS">
     <FEP Name="No">
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+      <Real Name="Epot ">0.60119176217500003</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
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-        <Real Name="Y">0</Real>
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       <Sequence Name="Forces">
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-          <Real Name="Y">-4.0148791560168933</Real>
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+          <Real Name="Z">0.70908319999999947</Real>
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       </Sequence>
+      <Shift-Forces Name="Shift-forces">
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+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
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+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_60.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_60.xml
deleted file mode 100644 (file)
index 0ff13ae..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_60.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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-      <Vector Name="Central shift forces">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_61.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_61.xml
deleted file mode 100644 (file)
index 0ff13ae..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_61.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_62.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_62.xml
deleted file mode 100644 (file)
index 0ff13ae..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_62.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_63.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_63.xml
deleted file mode 100644 (file)
index 3ce87fe..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_63.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_64.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_64.xml
deleted file mode 100644 (file)
index 3ce87fe..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_64.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
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-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_65.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_65.xml
deleted file mode 100644 (file)
index 3ce87fe..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_65.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
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-        <Real Name="Y">0</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_66.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_66.xml
deleted file mode 100644 (file)
index 50e098a..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_66.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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-    <FEP Name="No">
-      <Real Name="Epot ">0.11735736781922652</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
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-      <Sequence Name="Forces">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_67.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_67.xml
deleted file mode 100644 (file)
index 50e098a..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_67.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
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-    <FEP Name="No">
-      <Real Name="Epot ">0.11735736781922652</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
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-      <Sequence Name="Forces">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_68.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_68.xml
deleted file mode 100644 (file)
index 50e098a..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_68.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
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-      <Sequence Name="Forces">
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-          <Real Name="Y">0</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_69.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_69.xml
deleted file mode 100644 (file)
index 5bc445e..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_69.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
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-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_7.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_7.xml
index 8db953e3ca3cb67768d2c33d5e4dcf967df7b722..9703beefb1ba8e97da9496b1ab6ebdf6bc6773fa 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_7.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_7.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="BONDS">
+  <FunctionType Name="G96BONDS">
     <FEP Name="No">
-      <Real Name="Epot ">1.1669629125344443</Real>
+      <Real Name="Epot ">0.60119176217500003</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
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       <Sequence Name="Forces">
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-          <Real Name="X">-6.4092274795074147</Real>
-          <Real Name="Y">-4.0148791560168933</Real>
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+          <Real Name="Y">-0.094966499999999412</Real>
+          <Real Name="Z">0.70908319999999947</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
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+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_70.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_70.xml
deleted file mode 100644 (file)
index 5bc445e..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_70.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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-  <FunctionType Name="FENEBONDS">
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-      <Real Name="Epot ">0.22900884009356057</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
-      <Sequence Name="Forces">
-        <Int Name="Length">4</Int>
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-          <Real Name="X">0.64481120549866566</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_71.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_71.xml
deleted file mode 100644 (file)
index 5bc445e..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_71.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
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-      <Vector Name="Central shift forces">
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-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
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-      <Sequence Name="Forces">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_8.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_8.xml
index 8db953e3ca3cb67768d2c33d5e4dcf967df7b722..9703beefb1ba8e97da9496b1ab6ebdf6bc6773fa 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_8.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_8.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="BONDS">
+  <FunctionType Name="G96BONDS">
     <FEP Name="No">
-      <Real Name="Epot ">1.1669629125344443</Real>
+      <Real Name="Epot ">0.60119176217500003</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
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       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">-6.4092274795074147</Real>
-          <Real Name="Y">-4.0148791560168933</Real>
-          <Real Name="Z">0</Real>
+          <Real Name="X">0.63936534999999972</Real>
+          <Real Name="Y">0.088624900000000062</Real>
+          <Real Name="Z">-0.72165990000000046</Real>
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         <Vector>
-          <Real Name="X">-1.8836841799828097</Real>
-          <Real Name="Y">8.0178711131716689</Real>
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+          <Real Name="X">-0.70900690000000044</Real>
+          <Real Name="Y">0.77872894999999986</Real>
+          <Real Name="Z">0.29747955000000081</Real>
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         <Vector>
-          <Real Name="X">-12.349444340306059</Real>
-          <Real Name="Y">20.468670662893572</Real>
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+          <Real Name="X">0.72174485000000077</Real>
+          <Real Name="Y">-0.77238735000000058</Real>
+          <Real Name="Z">-0.28490284999999982</Real>
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         <Vector>
-          <Real Name="X">20.642355999796283</Real>
-          <Real Name="Y">-24.471662620048349</Real>
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+          <Real Name="X">-0.65210330000000005</Real>
+          <Real Name="Y">-0.094966499999999412</Real>
+          <Real Name="Z">0.70908319999999947</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
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+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_9.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_9.xml
index 7fb15b3f4e4855262b6c66da5742e1c894f7d691..094a98a8b8b543038cc87e7c8d55c9e44de7309e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_9.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_9.xml
@@ -1,103 +1,109 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="BONDS">
+  <FunctionType Name="G96BONDS">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">1.2647374845299071</Real>
-        <Real Name="dVdlambda ">-0.16968249896866106</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
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+        <Real Name="Epot ">0.60119176217500003</Real>
+        <Real Name="dVdlambda ">0.1393732951300003</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_0.xml
index 42abacb06fe6e59f23f1220c30236fc958cd73ae..72561e949d60dedd53872bcd7bfcbca635722660 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_0.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_0.xml
@@ -4,100 +4,106 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_1.xml
index 42abacb06fe6e59f23f1220c30236fc958cd73ae..72561e949d60dedd53872bcd7bfcbca635722660 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_1.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_1.xml
@@ -4,100 +4,106 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_10.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_10.xml
index 755fec2aa87bcec4978d2f4dd956a30ed13f16e8..e660d6d3334c43bb9185a7cb0318533d1dc0cd83 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_10.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_10.xml
@@ -1,38 +1,110 @@
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index 755fec2aa87bcec4978d2f4dd956a30ed13f16e8..e660d6d3334c43bb9185a7cb0318533d1dc0cd83 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_11.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_11.xml
@@ -1,38 +1,110 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_12.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_12.xml
index 0d9e3493617f4a64d6d776b9f190e7086d0ab928..c408e8c289ecf9dcd853a8abfaf5e8e331f6dd74 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_12.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_12.xml
@@ -1,38 +1,110 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_13.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_13.xml
index 0d9e3493617f4a64d6d776b9f190e7086d0ab928..c408e8c289ecf9dcd853a8abfaf5e8e331f6dd74 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_13.xml
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 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_14.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_14.xml
index 0d9e3493617f4a64d6d776b9f190e7086d0ab928..c408e8c289ecf9dcd853a8abfaf5e8e331f6dd74 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_14.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_14.xml
@@ -1,38 +1,110 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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+  <FunctionType Name="RBDIHS">
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     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_15.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_15.xml
index ecb8469cd145b38b566f83fb17163277d73040e5..4e1eb03ac1c4b1a3fe7a67ae86560b0265308abf 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_15.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_15.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
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+  <FunctionType Name="RBDIHS">
     <FEP Name="No">
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+      <Real Name="Epot ">11.639514545574741</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
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-        <Real Name="Y">0</Real>
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       <Sequence Name="Forces">
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         <Vector>
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-          <Real Name="Y">0</Real>
-          <Real Name="Z">253.81712522292264</Real>
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     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_16.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_16.xml
index ecb8469cd145b38b566f83fb17163277d73040e5..4e1eb03ac1c4b1a3fe7a67ae86560b0265308abf 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_16.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_16.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="PDIHS">
+  <FunctionType Name="RBDIHS">
     <FEP Name="No">
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+      <Real Name="Epot ">11.639514545574741</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
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       <Sequence Name="Forces">
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         <Vector>
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-          <Real Name="Y">0</Real>
-          <Real Name="Z">253.81712522292264</Real>
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 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_17.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_17.xml
index ecb8469cd145b38b566f83fb17163277d73040e5..4e1eb03ac1c4b1a3fe7a67ae86560b0265308abf 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_17.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_17.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
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+  <FunctionType Name="RBDIHS">
     <FEP Name="No">
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+      <Real Name="Epot ">11.639514545574741</Real>
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-      <Vector Name="Central shift forces">
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       <Sequence Name="Forces">
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-          <Real Name="Y">0</Real>
-          <Real Name="Z">253.81712522292264</Real>
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 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_18.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_18.xml
deleted file mode 100644 (file)
index adf661e..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_18.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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-    <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_19.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_19.xml
deleted file mode 100644 (file)
index adf661e..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_19.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
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-      <Sequence Name="Forces">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_2.xml
index 42abacb06fe6e59f23f1220c30236fc958cd73ae..72561e949d60dedd53872bcd7bfcbca635722660 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_2.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_2.xml
@@ -4,100 +4,106 @@
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-          <Real Name="Y">6.0396132539608516e-14</Real>
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deleted file mode 100644 (file)
index adf661e..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_20.xml
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deleted file mode 100644 (file)
index 576b2cb..0000000
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deleted file mode 100644 (file)
index 576b2cb..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_22.xml
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deleted file mode 100644 (file)
index 576b2cb..0000000
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deleted file mode 100644 (file)
index 705264e..0000000
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deleted file mode 100644 (file)
index 705264e..0000000
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deleted file mode 100644 (file)
index 705264e..0000000
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deleted file mode 100644 (file)
index eb58f8f..0000000
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deleted file mode 100644 (file)
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deleted file mode 100644 (file)
index 1a29048..0000000
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deleted file mode 100644 (file)
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--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_48.xml
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deleted file mode 100644 (file)
index cbb2bcb..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_49.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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index ec3c1d1b28b0319f5b1c6cb6b990e9f814b7142a..00d88caeb3aa123b90b5b99aa22c2a71d9064f88 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_5.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_5.xml
@@ -2,103 +2,39 @@
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   </FunctionType>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_50.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_50.xml
deleted file mode 100644 (file)
index cbb2bcb..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_50.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_51.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_51.xml
deleted file mode 100644 (file)
index 625988d..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_51.xml
+++ /dev/null
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_52.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_52.xml
deleted file mode 100644 (file)
index 625988d..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_52.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_53.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_53.xml
deleted file mode 100644 (file)
index 625988d..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_53.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_6.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_6.xml
index 3a116bacce3e36d5a2ccdbb260437a6cd5748462..da10707a2cdd76cd2c4ceb80643c1bc187f4ed0e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_6.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_6.xml
@@ -1,104 +1,40 @@
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   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_7.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_7.xml
index 3a116bacce3e36d5a2ccdbb260437a6cd5748462..da10707a2cdd76cd2c4ceb80643c1bc187f4ed0e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_7.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_7.xml
@@ -1,104 +1,40 @@
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-        <Vector Name="Central shift forces">
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-          <Real Name="Y">0</Real>
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+          <Real Name="X">-337.51708880058356</Real>
+          <Real Name="Y">-181.96614503905957</Real>
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-        <Real Name="Epot ">23.472963553338609</Real>
-        <Real Name="dVdlambda ">18.611736892361357</Real>
-        <Vector Name="Central shift forces">
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+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
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+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_8.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_8.xml
index 3a116bacce3e36d5a2ccdbb260437a6cd5748462..da10707a2cdd76cd2c4ceb80643c1bc187f4ed0e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_8.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_8.xml
@@ -1,104 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
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-        <Vector Name="Central shift forces">
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-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+  <FunctionType Name="IDIHS">
+    <FEP Name="No">
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+      <Real Name="dVdlambda ">0</Real>
+      <Sequence Name="Forces">
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+          <Real Name="X">334.45273815414413</Real>
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-        <Vector Name="Central shift forces">
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-        <Real Name="Epot ">23.472963553338609</Real>
-        <Real Name="dVdlambda ">18.611736892361357</Real>
-        <Vector Name="Central shift forces">
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+      <Shift-Forces Name="Shift-forces">
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           <Real Name="X">0</Real>
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           <Real Name="Z">0</Real>
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+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_9.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_9.xml
index 755fec2aa87bcec4978d2f4dd956a30ed13f16e8..e660d6d3334c43bb9185a7cb0318533d1dc0cd83 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_9.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_9.xml
@@ -1,38 +1,110 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
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+  <FunctionType Name="IDIHS">
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+        <Real Name="dVdlambda ">-18.579538155896831</Real>
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   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_0.xml
index 19c9aba631f2b3f46d2e7cdd7e145b46b94262fb..b23085b26d3904f6086f3851a8ade74d35fd283d 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_0.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_0.xml
@@ -3,36 +3,38 @@
 <ReferenceData>
   <FunctionType Name="POLARIZATION">
     <FEP Name="No">
-      <Real Name="Epot ">117.28019570397935</Real>
+      <Real Name="Epot ">98.15370381713953</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
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-        <Real Name="Y">0</Real>
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       <Sequence Name="Forces">
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-          <Real Name="Y">0</Real>
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 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_1.xml
index 19c9aba631f2b3f46d2e7cdd7e145b46b94262fb..b23085b26d3904f6086f3851a8ade74d35fd283d 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_1.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_1.xml
@@ -3,36 +3,38 @@
 <ReferenceData>
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     <FEP Name="No">
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+      <Real Name="Epot ">98.15370381713953</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
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 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_10.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_10.xml
index 05e6bd64794a5e3ec04bed50a44d9f7df0804f61..07cf9724b5f5fa02b96acfb07c9a5bb6ec945b8e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_10.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_10.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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+  <FunctionType Name="WATERPOL">
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+          <Real Name="Y">-32432.745893860392</Real>
+          <Real Name="Z">57245.750282536748</Real>
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         <Vector>
-          <Real Name="X">1202.4530362509595</Real>
+          <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">-109576.62796759274</Real>
+          <Real Name="Z">0</Real>
         </Vector>
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-          <Real Name="Y">10693.613104895545</Real>
-          <Real Name="Z">13355.447620123645</Real>
+          <Real Name="X">0</Real>
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         <Vector>
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-          <Real Name="Y">-10693.613104895545</Real>
-          <Real Name="Z">10693.613104895545</Real>
+          <Real Name="X">37707.951551295511</Real>
+          <Real Name="Y">32432.745893860392</Real>
+          <Real Name="Z">-57245.750282536748</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_11.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_11.xml
index 05e6bd64794a5e3ec04bed50a44d9f7df0804f61..07cf9724b5f5fa02b96acfb07c9a5bb6ec945b8e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_11.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_11.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="ANHARM_POL">
+  <FunctionType Name="WATERPOL">
     <FEP Name="No">
-      <Real Name="Epot ">10827.481927136052</Real>
+      <Real Name="Epot ">14717.237650282059</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
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       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">85527.567242573539</Real>
+          <Real Name="X">-37707.951551295511</Real>
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         <Vector>
-          <Real Name="X">1202.4530362509595</Real>
+          <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
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+          <Real Name="Z">0</Real>
         </Vector>
         <Vector>
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+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">641.61678629373273</Real>
-          <Real Name="Y">-10693.613104895545</Real>
-          <Real Name="Z">10693.613104895545</Real>
+          <Real Name="X">37707.951551295511</Real>
+          <Real Name="Y">32432.745893860392</Real>
+          <Real Name="Z">-57245.750282536748</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_12.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_12.xml
deleted file mode 100644 (file)
index 77f7b9e..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_12.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <FunctionType Name="ANHARM_POL">
-    <FEP Name="No">
-      <Real Name="Epot ">6634.6501843651386</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
-      <Sequence Name="Forces">
-        <Int Name="Length">4</Int>
-        <Vector>
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-          <Real Name="Y">0</Real>
-          <Real Name="Z">64134.915827130135</Real>
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-          <Real Name="Y">16834.287805246688</Real>
-          <Real Name="Z">-47300.628021883444</Real>
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-  </FunctionType>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_13.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_13.xml
deleted file mode 100644 (file)
index 77f7b9e..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_13.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <FunctionType Name="ANHARM_POL">
-    <FEP Name="No">
-      <Real Name="Epot ">6634.6501843651386</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
-      <Sequence Name="Forces">
-        <Int Name="Length">4</Int>
-        <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">64134.915827130135</Real>
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-        <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">16834.287805246688</Real>
-          <Real Name="Z">-47300.628021883444</Real>
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-          <Real Name="Y">-11759.680194893856</Real>
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-    </FEP>
-  </FunctionType>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_14.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_14.xml
deleted file mode 100644 (file)
index 77f7b9e..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_14.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <FunctionType Name="ANHARM_POL">
-    <FEP Name="No">
-      <Real Name="Epot ">6634.6501843651386</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
-      <Sequence Name="Forces">
-        <Int Name="Length">4</Int>
-        <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">64134.915827130135</Real>
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-          <Real Name="Y">16834.287805246688</Real>
-          <Real Name="Z">-47300.628021883444</Real>
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-          <Real Name="Y">-5074.6076103528321</Real>
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-  </FunctionType>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_15.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_15.xml
deleted file mode 100644 (file)
index 0d0a26f..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_15.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <FunctionType Name="ANHARM_POL">
-    <FEP Name="No">
-      <Real Name="Epot ">8420.0362735458693</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
-      <Sequence Name="Forces">
-        <Int Name="Length">4</Int>
-        <Vector>
-          <Real Name="X">48868.880973874213</Real>
-          <Real Name="Y">30612.527364211666</Real>
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-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_16.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_16.xml
deleted file mode 100644 (file)
index 0d0a26f..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_16.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <FunctionType Name="ANHARM_POL">
-    <FEP Name="No">
-      <Real Name="Epot ">8420.0362735458693</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
-      <Sequence Name="Forces">
-        <Int Name="Length">4</Int>
-        <Vector>
-          <Real Name="X">48868.880973874213</Real>
-          <Real Name="Y">30612.527364211666</Real>
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-  </FunctionType>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_17.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_17.xml
deleted file mode 100644 (file)
index 0d0a26f..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_17.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <FunctionType Name="ANHARM_POL">
-    <FEP Name="No">
-      <Real Name="Epot ">8420.0362735458693</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
-      <Sequence Name="Forces">
-        <Int Name="Length">4</Int>
-        <Vector>
-          <Real Name="X">48868.880973874213</Real>
-          <Real Name="Y">30612.527364211666</Real>
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-          <Real Name="X">-20367.569245729981</Real>
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-        <Vector>
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-  </FunctionType>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_18.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_18.xml
deleted file mode 100644 (file)
index 3a3516f..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_18.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <FunctionType Name="THOLE">
-    <FEP Name="No">
-      <Real Name="Epot ">-0.18996747255410185</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
-      <Sequence Name="Forces">
-        <Int Name="Length">4</Int>
-        <Vector>
-          <Real Name="X">-0.058802567030800737</Real>
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-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_19.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_19.xml
deleted file mode 100644 (file)
index 3a3516f..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_19.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
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-      <Sequence Name="Forces">
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-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_2.xml
index 19c9aba631f2b3f46d2e7cdd7e145b46b94262fb..b23085b26d3904f6086f3851a8ade74d35fd283d 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_2.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_2.xml
@@ -3,36 +3,38 @@
 <ReferenceData>
   <FunctionType Name="POLARIZATION">
     <FEP Name="No">
-      <Real Name="Epot ">117.28019570397935</Real>
+      <Real Name="Epot ">98.15370381713953</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
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       <Sequence Name="Forces">
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         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
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+          <Real Name="X">-467.74937406941916</Real>
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         <Vector>
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+          <Real Name="X">119.25293447809449</Real>
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       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
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+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_20.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_20.xml
deleted file mode 100644 (file)
index 3a3516f..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_20.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
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deleted file mode 100644 (file)
index 22f0bfa..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_21.xml
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deleted file mode 100644 (file)
index 22f0bfa..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_22.xml
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deleted file mode 100644 (file)
index 22f0bfa..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_23.xml
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deleted file mode 100644 (file)
index 84209ce..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_24.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_25.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_25.xml
deleted file mode 100644 (file)
index 84209ce..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_25.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_26.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_26.xml
deleted file mode 100644 (file)
index 84209ce..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_26.xml
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@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_27.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_27.xml
deleted file mode 100644 (file)
index eac5963..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_27.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_28.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_28.xml
deleted file mode 100644 (file)
index eac5963..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_28.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_29.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_29.xml
deleted file mode 100644 (file)
index eac5963..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_29.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_3.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_3.xml
index 88121155d7cce50551f4dfbe57c47d79c1b94e72..5b3f8f89c090ced9a7ec4164fe030662f1b51ae1 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_3.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_3.xml
@@ -1,38 +1,40 @@
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 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_30.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_30.xml
deleted file mode 100644 (file)
index f19c98d..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_30.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_31.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_31.xml
deleted file mode 100644 (file)
index f19c98d..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_31.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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deleted file mode 100644 (file)
index f19c98d..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_32.xml
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deleted file mode 100644 (file)
index 0fda234..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_33.xml
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deleted file mode 100644 (file)
index 0fda234..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_34.xml
+++ /dev/null
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deleted file mode 100644 (file)
index 0fda234..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_35.xml
+++ /dev/null
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index 88121155d7cce50551f4dfbe57c47d79c1b94e72..5b3f8f89c090ced9a7ec4164fe030662f1b51ae1 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_4.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_4.xml
@@ -1,38 +1,40 @@
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 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_5.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_5.xml
index 88121155d7cce50551f4dfbe57c47d79c1b94e72..5b3f8f89c090ced9a7ec4164fe030662f1b51ae1 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_5.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_5.xml
@@ -1,38 +1,40 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_6.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_6.xml
index b20970e4bda8a1a781ff2bf8e273efb1dd905c55..d4cb1fe21bd9ed1b9fb9b9a10230e5a216c2e3cc 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_6.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_6.xml
@@ -1,38 +1,40 @@
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 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_7.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_7.xml
index b20970e4bda8a1a781ff2bf8e273efb1dd905c55..d4cb1fe21bd9ed1b9fb9b9a10230e5a216c2e3cc 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_7.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_7.xml
@@ -1,38 +1,40 @@
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 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_8.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_8.xml
index b20970e4bda8a1a781ff2bf8e273efb1dd905c55..d4cb1fe21bd9ed1b9fb9b9a10230e5a216c2e3cc 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_8.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_8.xml
@@ -1,38 +1,40 @@
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 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_9.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_9.xml
index 05e6bd64794a5e3ec04bed50a44d9f7df0804f61..07cf9724b5f5fa02b96acfb07c9a5bb6ec945b8e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_9.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_9.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="ANHARM_POL">
+  <FunctionType Name="WATERPOL">
     <FEP Name="No">
-      <Real Name="Epot ">10827.481927136052</Real>
+      <Real Name="Epot ">14717.237650282059</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">85527.567242573539</Real>
+          <Real Name="X">-37707.951551295511</Real>
+          <Real Name="Y">-32432.745893860392</Real>
+          <Real Name="Z">57245.750282536748</Real>
         </Vector>
         <Vector>
-          <Real Name="X">1202.4530362509595</Real>
+          <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">-109576.62796759274</Real>
+          <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-1844.0698225446922</Real>
-          <Real Name="Y">10693.613104895545</Real>
-          <Real Name="Z">13355.447620123645</Real>
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">641.61678629373273</Real>
-          <Real Name="Y">-10693.613104895545</Real>
-          <Real Name="Z">10693.613104895545</Real>
+          <Real Name="X">37707.951551295511</Real>
+          <Real Name="Y">32432.745893860392</Real>
+          <Real Name="Z">-57245.750282536748</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_0.xml
index eae508c1a592bb4130bd149c1475db0c193376f5..dfafe5bff6854b03a2a042333167e88f2e3c2ba7 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_0.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_0.xml
@@ -4,100 +4,106 @@
   <FunctionType Name="ANGRES">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">13.403311836581157</Real>
-        <Real Name="dVdlambda ">16.685597694433092</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">19.255553222592368</Real>
+        <Real Name="dVdlambda ">17.933946647238329</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">5.6317058407766476</Real>
-            <Real Name="Y">-93.861764012944136</Real>
-            <Real Name="Z">1.4210854715202004e-14</Real>
+            <Real Name="X">-33.872433635623793</Real>
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           <Vector>
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-            <Real Name="Y">93.861764012944136</Real>
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+            <Real Name="X">33.872433635623793</Real>
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+            <Real Name="X">-33.235321841139466</Real>
+            <Real Name="Y">-16.540336629871206</Real>
+            <Real Name="Z">-32.779849991833771</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
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+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
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+        </Shift-Forces>
       </Lambda>
       <Lambda Name="0.5">
-        <Real Name="Epot ">14.973048512677172</Real>
-        <Real Name="dVdlambda ">15.218011645914814</Real>
-        <Vector Name="Central shift forces">
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-          <Real Name="Y">0</Real>
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-        </Vector>
+        <Real Name="Epot ">29.988458579460524</Real>
+        <Real Name="dVdlambda ">19.786946565001198</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">8.9838291076063044</Real>
-            <Real Name="Y">-149.73048512677175</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-5.2633018529882065</Real>
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-            <Real Name="X">-8.9838291076063044</Real>
-            <Real Name="Y">149.73048512677175</Real>
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+            <Real Name="X">-5.1643036019460737</Real>
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+            <Real Name="Z">-5.0935296547823441</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
       <Lambda Name="1">
-        <Real Name="Epot ">13.125840023487108</Real>
-        <Real Name="dVdlambda ">13.118911268516285</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">39.04767735234671</Real>
+        <Real Name="dVdlambda ">21.652453207614126</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">11.248689435298159</Real>
-            <Real Name="Y">-187.47815725496935</Real>
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+            <Real Name="X">54.555838171988853</Real>
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           <Vector>
-            <Real Name="X">-11.248689435298159</Real>
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+            <Real Name="X">-53.529689052287722</Real>
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         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
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+            <Real Name="Y">0</Real>
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+        </Shift-Forces>
       </Lambda>
     </FEP>
   </FunctionType>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_1.xml
index eae508c1a592bb4130bd149c1475db0c193376f5..dfafe5bff6854b03a2a042333167e88f2e3c2ba7 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_1.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_1.xml
@@ -4,100 +4,106 @@
   <FunctionType Name="ANGRES">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">13.403311836581157</Real>
-        <Real Name="dVdlambda ">16.685597694433092</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">19.255553222592368</Real>
+        <Real Name="dVdlambda ">17.933946647238329</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
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-            <Real Name="Y">-93.861764012944136</Real>
-            <Real Name="Z">1.4210854715202004e-14</Real>
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         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
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+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
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       <Lambda Name="0.5">
-        <Real Name="Epot ">14.973048512677172</Real>
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-        <Vector Name="Central shift forces">
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+        <Real Name="Epot ">29.988458579460524</Real>
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         <Sequence Name="Forces">
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-            <Real Name="Y">-149.73048512677175</Real>
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         </Sequence>
+        <Shift-Forces Name="Shift-forces">
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       <Lambda Name="1">
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-        <Real Name="dVdlambda ">13.118911268516285</Real>
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         <Sequence Name="Forces">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_10.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_10.xml
index f19b507f960753e9c971217078c29a4da7a84f87..04abf07625fc73f91c9dfd7230ec2407946b269e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_10.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_10.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="ANGRES">
+  <FunctionType Name="ANGRESZ">
     <FEP Name="No">
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+      <Real Name="Epot ">18.549935855671592</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
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       <Sequence Name="Forces">
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-          <Real Name="X">7.7882951620165883</Real>
-          <Real Name="Y">-129.80491936694315</Real>
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+          <Real Name="Z">-120.25001679156819</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
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+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
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+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_11.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_11.xml
index f19b507f960753e9c971217078c29a4da7a84f87..04abf07625fc73f91c9dfd7230ec2407946b269e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_11.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_11.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="ANGRES">
+  <FunctionType Name="ANGRESZ">
     <FEP Name="No">
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+      <Real Name="Epot ">18.549935855671592</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
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       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_12.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_12.xml
index f30217f41a7c94defd8977a809083785cb00b878..39502e4946ed01c5d865473c8315045ce0653eb1 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_12.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_12.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
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+  <FunctionType Name="RESTRANGLES">
     <FEP Name="No">
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+      <Real Name="Epot ">2.0125856807485469</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_13.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_13.xml
index f30217f41a7c94defd8977a809083785cb00b878..39502e4946ed01c5d865473c8315045ce0653eb1 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_13.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_13.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
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+  <FunctionType Name="RESTRANGLES">
     <FEP Name="No">
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+      <Real Name="Epot ">2.0125856807485469</Real>
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-      <Vector Name="Central shift forces">
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-        <Real Name="Y">0</Real>
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         <Vector>
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-          <Real Name="Y">-100</Real>
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 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_14.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_14.xml
index f30217f41a7c94defd8977a809083785cb00b878..39502e4946ed01c5d865473c8315045ce0653eb1 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_14.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_14.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
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     <FEP Name="No">
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+      <Real Name="Epot ">2.0125856807485469</Real>
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-      <Vector Name="Central shift forces">
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-        <Real Name="Y">0</Real>
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         <Vector>
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-          <Real Name="Y">-100</Real>
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 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_15.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_15.xml
index d4459e99c04964f5df54d718d8ec2bbba64c7eab..bd476973125bf46b2ac0d13d12eb0a4517972711 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_15.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_15.xml
@@ -1,38 +1,110 @@
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 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_16.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_16.xml
index d4459e99c04964f5df54d718d8ec2bbba64c7eab..bd476973125bf46b2ac0d13d12eb0a4517972711 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_16.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_16.xml
@@ -1,38 +1,110 @@
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index d4459e99c04964f5df54d718d8ec2bbba64c7eab..bd476973125bf46b2ac0d13d12eb0a4517972711 100644 (file)
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deleted file mode 100644 (file)
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deleted file mode 100644 (file)
index 8c33600..0000000
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index eae508c1a592bb4130bd149c1475db0c193376f5..dfafe5bff6854b03a2a042333167e88f2e3c2ba7 100644 (file)
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deleted file mode 100644 (file)
index 1273ab1..0000000
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deleted file mode 100644 (file)
index 4c195fe..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_27.xml
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deleted file mode 100644 (file)
index 4c195fe..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_28.xml
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deleted file mode 100644 (file)
index 4c195fe..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_29.xml
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index 54c8eff4632e736f245661f0b49259e3a023b01b..1250a255e56c3da5589a013e0447e46fda559f98 100644 (file)
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_30.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_30.xml
deleted file mode 100644 (file)
index 9c36bf7..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_30.xml
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deleted file mode 100644 (file)
index 9c36bf7..0000000
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_32.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_32.xml
deleted file mode 100644 (file)
index 9c36bf7..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_32.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_33.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_33.xml
deleted file mode 100644 (file)
index f167567..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_33.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_34.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_34.xml
deleted file mode 100644 (file)
index f167567..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_34.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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-      <Real Name="Epot ">6.0288568297002625</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_35.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_35.xml
deleted file mode 100644 (file)
index f167567..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_35.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_36.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_36.xml
deleted file mode 100644 (file)
index 458842d..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_36.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_37.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_37.xml
deleted file mode 100644 (file)
index 458842d..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_37.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_38.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_38.xml
deleted file mode 100644 (file)
index 458842d..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_38.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_39.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_39.xml
deleted file mode 100644 (file)
index ca8d6dd..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_39.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_4.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_4.xml
index 54c8eff4632e736f245661f0b49259e3a023b01b..1250a255e56c3da5589a013e0447e46fda559f98 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_4.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_4.xml
@@ -2,103 +2,39 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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-        <Vector Name="Central shift forces">
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-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+    <FEP Name="No">
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+      <Real Name="dVdlambda ">0</Real>
+      <Sequence Name="Forces">
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-        <Vector Name="Central shift forces">
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-        <Real Name="dVdlambda ">-1.7846772515294145</Real>
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+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
           <Real Name="Z">0</Real>
         </Vector>
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+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_40.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_40.xml
deleted file mode 100644 (file)
index ca8d6dd..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_40.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_41.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_41.xml
deleted file mode 100644 (file)
index ca8d6dd..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_41.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_42.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_42.xml
deleted file mode 100644 (file)
index 63eabbc..0000000
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_42.xml
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deleted file mode 100644 (file)
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deleted file mode 100644 (file)
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deleted file mode 100644 (file)
index 287aca8..0000000
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index f1096a5e1327cb8eb8f0a6dcefd0f92057f97635..a1c0fe78a853044504a03450392b84fa435d0e99 100644 (file)
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_7.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_7.xml
index f1096a5e1327cb8eb8f0a6dcefd0f92057f97635..a1c0fe78a853044504a03450392b84fa435d0e99 100644 (file)
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diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_8.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_8.xml
index f1096a5e1327cb8eb8f0a6dcefd0f92057f97635..a1c0fe78a853044504a03450392b84fa435d0e99 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_8.xml
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@@ -1,103 +1,109 @@
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           <Vector>
-            <Real Name="X">46.457909236111824</Real>
-            <Real Name="Y">-74.163952872731585</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">93.826658871663739</Real>
+            <Real Name="Y">13.005675487161325</Real>
+            <Real Name="Z">84.72431581454633</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-46.457909236111824</Real>
-            <Real Name="Y">74.163952872731585</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-96.255975037704843</Real>
+            <Real Name="Y">17.250353126259348</Real>
+            <Real Name="Z">-22.458668085216644</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-42.153852703885541</Real>
-            <Real Name="Y">-35.557650813790971</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">93.66096970058274</Real>
+            <Real Name="Y">-16.969865477322458</Real>
+            <Real Name="Z">23.41428763762805</Real>
           </Vector>
           <Vector>
-            <Real Name="X">42.153852703885541</Real>
-            <Real Name="Y">35.557650813790971</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-91.231653534541636</Real>
+            <Real Name="Y">-13.286163136098214</Real>
+            <Real Name="Z">-85.679935366957736</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
       <Lambda Name="0.5">
-        <Real Name="Epot ">0.59331878819816219</Real>
-        <Real Name="dVdlambda ">1.8536025845185249</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">38.524007264936628</Real>
+        <Real Name="dVdlambda ">11.132427077883113</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">32.88155198236187</Real>
-            <Real Name="Y">-52.491080888044152</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">143.91646574306122</Real>
+            <Real Name="Y">19.948817033691679</Real>
+            <Real Name="Z">129.95479367123554</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-32.88155198236187</Real>
-            <Real Name="Y">52.491080888044152</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-149.3369948276017</Real>
+            <Real Name="Y">47.561408837402709</Real>
+            <Real Name="Z">8.9784416163747096</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-29.835266410616509</Real>
-            <Real Name="Y">-25.166667265678953</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">147.26415086237225</Real>
+            <Real Name="Y">-46.853387748109313</Real>
+            <Real Name="Z">-5.7212208683115477</Real>
           </Vector>
           <Vector>
-            <Real Name="X">29.835266410616509</Real>
-            <Real Name="Y">25.166667265678953</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-141.84362177783177</Real>
+            <Real Name="Y">-20.656838122985079</Real>
+            <Real Name="Z">-133.2120144192987</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
       <Lambda Name="1">
-        <Real Name="Epot ">0.044695123934581638</Real>
-        <Real Name="dVdlambda ">-0.44412345019159588</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">70.894817283312449</Real>
+        <Real Name="dVdlambda ">16.186194982923912</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">-10.519680451386996</Real>
-            <Real Name="Y">16.793288765272816</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">172.97932457225278</Real>
+            <Real Name="Y">23.977332118926157</Real>
+            <Real Name="Z">156.19819676721468</Real>
           </Vector>
           <Vector>
-            <Real Name="X">10.519680451386996</Real>
-            <Real Name="Y">-16.793288765272816</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-181.70370872416547</Real>
+            <Real Name="Y">84.680906863985342</Real>
+            <Real Name="Z">67.415937058605124</Real>
           </Vector>
           <Vector>
-            <Real Name="X">9.5450929138029483</Real>
-            <Real Name="Y">8.0514842426944178</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">181.69948958996511</Real>
+            <Real Name="Y">-83.467689647272962</Real>
+            <Real Name="Z">-61.165079360159183</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-9.5450929138029483</Real>
-            <Real Name="Y">-8.0514842426944178</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-172.97510543805242</Real>
+            <Real Name="Y">-25.19054933563854</Real>
+            <Real Name="Z">-162.44905446566062</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
     </FEP>
   </FunctionType>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_9.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_9.xml
index f19b507f960753e9c971217078c29a4da7a84f87..04abf07625fc73f91c9dfd7230ec2407946b269e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_9.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_9.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="ANGRES">
+  <FunctionType Name="ANGRESZ">
     <FEP Name="No">
-      <Real Name="Epot ">22.476647220921073</Real>
+      <Real Name="Epot ">18.549935855671592</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">7.7882951620165883</Real>
-          <Real Name="Y">-129.80491936694315</Real>
-          <Real Name="Z">0</Real>
+          <Real Name="X">132.6797939441548</Real>
+          <Real Name="Y">18.391258566516527</Real>
+          <Real Name="Z">119.8082176165864</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-7.7882951620165883</Real>
-          <Real Name="Y">129.80491936694315</Real>
-          <Real Name="Z">0</Real>
+          <Real Name="X">-135.25485317442698</Real>
+          <Real Name="Y">13.679933665054854</Real>
+          <Real Name="Z">-53.807038702283734</Real>
         </Vector>
         <Vector>
-          <Real Name="X">7.7743014194615565</Real>
-          <Real Name="Y">-129.57169032435928</Real>
-          <Real Name="Z">-130.03814840952703</Real>
+          <Real Name="X">130.61679761937407</Real>
+          <Real Name="Y">-13.424337126362484</Real>
+          <Real Name="Z">54.248837877265515</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-7.7743014194615565</Real>
-          <Real Name="Y">129.57169032435928</Real>
-          <Real Name="Z">130.03814840952703</Real>
+          <Real Name="X">-128.04173838910188</Real>
+          <Real Name="Y">-18.646855105208896</Real>
+          <Real Name="Z">-120.25001679156819</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>

diff --git a/src/testutils/testmatchers.cpp b/src/testutils/testmatchers.cpp
index 6d980826b0f18deeeee05628e13c184d00846894..9a4446847ebd8e8e87b2fe40f444235bd42ca7f5 100644 (file)
--- a/src/testutils/testmatchers.cpp
+++ b/src/testutils/testmatchers.cpp
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -48,6 +48,8 @@
 
 #include <gmock/gmock.h>
 
+#include "gromacs/math/vectypes.h"
+
 #include "testutils/testasserts.h"
 
 namespace gmx

diff --git a/src/testutils/testmatchers.h b/src/testutils/testmatchers.h
index 255d9e5cb0185aa37cad13ca67d648774516b9d5..afec6dd0f46d4db6dc33187d6749dc2fd4d31885 100644 (file)
--- a/src/testutils/testmatchers.h
+++ b/src/testutils/testmatchers.h
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -49,19 +49,23 @@
 #define GMX_TESTUTILS_TESTMATCHERS_H
 
 #include <memory>
+#include <ostream>
+#include <tuple>
 
 #include <gmock/gmock.h>
 
-#include "gromacs/math/vectypes.h"
 #include "gromacs/utility/real.h"
 
-#include "testutils/testasserts.h"
-
 namespace gmx
 {
+template<typename T>
+class BasicVector;
+
 namespace test
 {
 
+class FloatingPointTolerance;
+
 /*! \brief Make matcher for floats for use with GoogleMock that compare
  * equal when \c tolerance is satisifed.
  *
@@ -96,7 +100,7 @@ testing::Matcher<std::tuple<real, real>> RealEq(const FloatingPointTolerance& to
  *
  *   EXPECT_THAT(testRVecs, Pointwise(RVecEq(tolerance), referenceRVecs));
  */
-testing::Matcher<std::tuple<RVec, RVec>> RVecEq(const FloatingPointTolerance& tolerance);
+testing::Matcher<std::tuple<BasicVector<real>, BasicVector<real>>> RVecEq(const FloatingPointTolerance& tolerance);
 
 } // namespace test
 } // namespace gmx