Adapt testcases for gapsys softcore

author Sebastian Kehl <sebastian.kehl@mpcdf.mpg.de>

Fri, 8 Oct 2021 15:26:07 +0000 (15:26 +0000)

committer Joe Jordan <ejjordan12@gmail.com>

Fri, 8 Oct 2021 15:26:07 +0000 (15:26 +0000)
author Sebastian Kehl <sebastian.kehl@mpcdf.mpg.de>
Fri, 8 Oct 2021 15:26:07 +0000 (15:26 +0000)
committer Joe Jordan <ejjordan12@gmail.com>
Fri, 8 Oct 2021 15:26:07 +0000 (15:26 +0000)
diff --git a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp

index 01af68c47127bb8745a65f8e6e197f0ceda8ea38..e6d42eaab04780cda11853dc4cf8e82aa9d3f66f 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
+++ b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
@@ -235,7 +235,7 @@ public:
          fepVals_.sc_sigma                = 0.3;
          fepVals_.sc_sigma_min            = 0.3;
          fepVals_.bScCoul                 = true;
-        fepVals_.scGapsysScaleLinpointLJ = 0.3;
+        fepVals_.scGapsysScaleLinpointLJ = 0.85;
          fepVals_.scGapsysScaleLinpointQ  = 0.3;
          fepVals_.scGapsysSigmaLJ         = 0.3;
          fepVals_.softcoreFunction        = SoftcoreType::Beutler;
@@ -252,8 +252,18 @@ public:
          ljPmeC6Grid_ = makeLJPmeC6GridCorrectionParameters(idef.atnr, idef.iparams, LongRangeVdW::Geom);
      }
  
-    void setSoftcoreAlpha(const real scAlpha) { fepVals_.sc_alpha = scAlpha; }
+    void setSoftcoreAlpha(const real scBeutlerAlphaOrGapsysLinpointScaling)
+    {
+        fepVals_.sc_alpha                = scBeutlerAlphaOrGapsysLinpointScaling;
+        fepVals_.scGapsysScaleLinpointLJ = scBeutlerAlphaOrGapsysLinpointScaling;
+        fepVals_.scGapsysScaleLinpointQ  = scBeutlerAlphaOrGapsysLinpointScaling;
+    }
      void setSoftcoreCoulomb(const bool scCoulomb) { fepVals_.bScCoul = scCoulomb; }
+    void setSoftcoreType(const SoftcoreType softcoreType)
+    {
+        fepVals_.softcoreFunction = softcoreType;
+    }
+
  
      //! get forcerec data as wanted by the nonbonded kernel
      void getForcerec(t_forcerec* fr)
@@ -396,7 +406,7 @@ public:
  };
  
  class NonbondedFepTest :
-    public ::testing::TestWithParam<std::tuple<ListInput, PaddedVector<RVec>, real, real, bool>>
+    public ::testing::TestWithParam<std::tuple<SoftcoreType, ListInput, PaddedVector<RVec>, real, real, bool>>
  {
  protected:
      PaddedVector<RVec>   x_;
@@ -404,16 +414,18 @@ protected:
      real                 lambda_;
      real                 softcoreAlpha_;
      bool                 softcoreCoulomb_;
+    SoftcoreType         softcoreType_;
      TestReferenceData    refData_;
      TestReferenceChecker checker_;
  
      NonbondedFepTest() : checker_(refData_.rootChecker())
      {
-        input_           = std::get<0>(GetParam());
-        x_               = std::get<1>(GetParam());
-        lambda_          = std::get<2>(GetParam());
-        softcoreAlpha_   = std::get<3>(GetParam());
-        softcoreCoulomb_ = std::get<4>(GetParam());
+        softcoreType_    = std::get<0>(GetParam());
+        input_           = std::get<1>(GetParam());
+        x_               = std::get<2>(GetParam());
+        lambda_          = std::get<3>(GetParam());
+        softcoreAlpha_   = std::get<4>(GetParam());
+        softcoreCoulomb_ = std::get<5>(GetParam());
  
          // Note that the reference data for Ewald type interactions has been generated
          // with accurate analytical approximations for the long-range corrections.
@@ -428,6 +440,7 @@ protected:
      {
          input_.frHelper.setSoftcoreAlpha(softcoreAlpha_);
          input_.frHelper.setSoftcoreCoulomb(softcoreCoulomb_);
+        input_.frHelper.setSoftcoreType(softcoreType_);
  
          // get forcerec and interaction_const
          t_forcerec fr;
@@ -496,9 +509,10 @@ std::vector<ListInput> c_interaction = {
  };
  
  //! test parameters
-std::vector<real> c_fepLambdas      = { 0.0, 0.5, 1.0 };
-std::vector<real> c_softcoreAlphas  = { 0.0, 0.3 };
-std::vector<bool> c_softcoreCoulomb = { true, false };
+std::vector<real>         c_fepLambdas                                  = { 0.0, 0.5, 1.0 };
+std::vector<real>         c_softcoreBeutlerAlphaOrGapsysLinpointScaling = { 0.0, 0.3 };
+std::vector<bool>         c_softcoreCoulomb                             = { true, false };
+std::vector<SoftcoreType> c_softcoreType = { SoftcoreType::Beutler, SoftcoreType::Gapsys };
  
  //! Coordinates for testing
  std::vector<PaddedVector<RVec>> c_coordinates = {
@@ -507,10 +521,11 @@ std::vector<PaddedVector<RVec>> c_coordinates = {
  
  INSTANTIATE_TEST_SUITE_P(NBInteraction,
                           NonbondedFepTest,
-                         ::testing::Combine(::testing::ValuesIn(c_interaction),
+                         ::testing::Combine(::testing::ValuesIn(c_softcoreType),
+                                            ::testing::ValuesIn(c_interaction),
                                              ::testing::ValuesIn(c_coordinates),
                                              ::testing::ValuesIn(c_fepLambdas),
-                                            ::testing::ValuesIn(c_softcoreAlphas),
+                                            ::testing::ValuesIn(c_softcoreBeutlerAlphaOrGapsysLinpointScaling),
                                              ::testing::ValuesIn(c_softcoreCoulomb)));
  
  } // namespace
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_36.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_36.xml

new file mode 100644 (file)

index 0000000..0f00800
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_36.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">9.3145478052213058</Real>
+  <Real Name="ECoul ">-111.63140175473714</Real>
+  <Real Name="dVdlCoul ">188.52893909837877</Real>
+  <Real Name="dVdlVdw ">-6.2096985368142033</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-260.95857104646757</Real>
+      <Real Name="Y">-391.43785656970101</Real>
+      <Real Name="Z">521.9171420929348</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-94.898901947422004</Real>
+      <Real Name="Y">-142.3483529211328</Real>
+      <Real Name="Z">-189.79780389484378</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">94.898901947421891</Real>
+      <Real Name="Y">142.34835292113289</Real>
+      <Real Name="Z">189.79780389484378</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">260.95857104646768</Real>
+      <Real Name="Y">391.4378565697009</Real>
+      <Real Name="Z">-521.9171420929348</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-260.95857104646757</Real>
+      <Real Name="Y">-391.43785656970101</Real>
+      <Real Name="Z">521.9171420929348</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_37.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_37.xml

new file mode 100644 (file)

index 0000000..0f00800
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_37.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">9.3145478052213058</Real>
+  <Real Name="ECoul ">-111.63140175473714</Real>
+  <Real Name="dVdlCoul ">188.52893909837877</Real>
+  <Real Name="dVdlVdw ">-6.2096985368142033</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-260.95857104646757</Real>
+      <Real Name="Y">-391.43785656970101</Real>
+      <Real Name="Z">521.9171420929348</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-94.898901947422004</Real>
+      <Real Name="Y">-142.3483529211328</Real>
+      <Real Name="Z">-189.79780389484378</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">94.898901947421891</Real>
+      <Real Name="Y">142.34835292113289</Real>
+      <Real Name="Z">189.79780389484378</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">260.95857104646768</Real>
+      <Real Name="Y">391.4378565697009</Real>
+      <Real Name="Z">-521.9171420929348</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-260.95857104646757</Real>
+      <Real Name="Y">-391.43785656970101</Real>
+      <Real Name="Z">521.9171420929348</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_38.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_38.xml

new file mode 100644 (file)

index 0000000..3956cca
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_38.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">9.3145478052213058</Real>
+  <Real Name="ECoul ">-111.63140175473714</Real>
+  <Real Name="dVdlCoul ">166.92179102684565</Real>
+  <Real Name="dVdlVdw ">-6.2096985368142033</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-260.95857104646757</Real>
+      <Real Name="Y">-391.43785656970101</Real>
+      <Real Name="Z">521.9171420929348</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-94.898901947422004</Real>
+      <Real Name="Y">-142.3483529211328</Real>
+      <Real Name="Z">-189.79780389484378</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">94.898901947421891</Real>
+      <Real Name="Y">142.34835292113289</Real>
+      <Real Name="Z">189.79780389484378</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">260.95857104646768</Real>
+      <Real Name="Y">391.4378565697009</Real>
+      <Real Name="Z">-521.9171420929348</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-260.95857104646757</Real>
+      <Real Name="Y">-391.43785656970101</Real>
+      <Real Name="Z">521.9171420929348</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_39.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_39.xml

new file mode 100644 (file)

index 0000000..3956cca
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_39.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">9.3145478052213058</Real>
+  <Real Name="ECoul ">-111.63140175473714</Real>
+  <Real Name="dVdlCoul ">166.92179102684565</Real>
+  <Real Name="dVdlVdw ">-6.2096985368142033</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-260.95857104646757</Real>
+      <Real Name="Y">-391.43785656970101</Real>
+      <Real Name="Z">521.9171420929348</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-94.898901947422004</Real>
+      <Real Name="Y">-142.3483529211328</Real>
+      <Real Name="Z">-189.79780389484378</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">94.898901947421891</Real>
+      <Real Name="Y">142.34835292113289</Real>
+      <Real Name="Z">189.79780389484378</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">260.95857104646768</Real>
+      <Real Name="Y">391.4378565697009</Real>
+      <Real Name="Z">-521.9171420929348</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-260.95857104646757</Real>
+      <Real Name="Y">-391.43785656970101</Real>
+      <Real Name="Z">521.9171420929348</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_40.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_40.xml

new file mode 100644 (file)

index 0000000..8ff39ee
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_40.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">6.2096985368142033</Real>
+  <Real Name="ECoul ">-17.366932205547741</Real>
+  <Real Name="dVdlCoul ">188.52893909837877</Real>
+  <Real Name="dVdlVdw ">-6.2096985368142033</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-177.92873649694485</Real>
+      <Real Name="Y">-266.89310474541691</Real>
+      <Real Name="Z">521.9171420929348</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-47.449450973711002</Real>
+      <Real Name="Y">-71.1741764605664</Real>
+      <Real Name="Z">-94.898901947421891</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">5.9345336989495747</Real>
+      <Real Name="Y">8.9018005484243652</Real>
+      <Real Name="Z">11.869067397899149</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">219.44365377170627</Real>
+      <Real Name="Y">329.16548065755893</Real>
+      <Real Name="Z">-438.88730754341202</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-177.92873649694485</Real>
+      <Real Name="Y">-266.89310474541691</Real>
+      <Real Name="Z">521.9171420929348</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_41.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_41.xml

new file mode 100644 (file)

index 0000000..8ff39ee
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_41.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">6.2096985368142033</Real>
+  <Real Name="ECoul ">-17.366932205547741</Real>
+  <Real Name="dVdlCoul ">188.52893909837877</Real>
+  <Real Name="dVdlVdw ">-6.2096985368142033</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-177.92873649694485</Real>
+      <Real Name="Y">-266.89310474541691</Real>
+      <Real Name="Z">521.9171420929348</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-47.449450973711002</Real>
+      <Real Name="Y">-71.1741764605664</Real>
+      <Real Name="Z">-94.898901947421891</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">5.9345336989495747</Real>
+      <Real Name="Y">8.9018005484243652</Real>
+      <Real Name="Z">11.869067397899149</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">219.44365377170627</Real>
+      <Real Name="Y">329.16548065755893</Real>
+      <Real Name="Z">-438.88730754341202</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-177.92873649694485</Real>
+      <Real Name="Y">-266.89310474541691</Real>
+      <Real Name="Z">521.9171420929348</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_42.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_42.xml

new file mode 100644 (file)

index 0000000..59cb56a
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_42.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">6.2096985368142033</Real>
+  <Real Name="ECoul ">-25.250698539278318</Real>
+  <Real Name="dVdlCoul ">180.76337086185185</Real>
+  <Real Name="dVdlVdw ">-6.2096985368142033</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-133.94299908103679</Real>
+      <Real Name="Y">-200.91449862155494</Real>
+      <Real Name="Z">258.00271759748694</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-3.4637135578029787</Real>
+      <Real Name="Y">-5.1955703367044608</Real>
+      <Real Name="Z">-6.9274271156059495</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">5.9345336989495747</Real>
+      <Real Name="Y">8.9018005484243652</Real>
+      <Real Name="Z">11.869067397899149</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">131.4721789398902</Real>
+      <Real Name="Y">197.20826840983503</Real>
+      <Real Name="Z">-262.94435787978011</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-133.94299908103679</Real>
+      <Real Name="Y">-200.91449862155494</Real>
+      <Real Name="Z">258.00271759748694</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_43.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_43.xml

new file mode 100644 (file)

index 0000000..59cb56a
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_43.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">6.2096985368142033</Real>
+  <Real Name="ECoul ">-25.250698539278318</Real>
+  <Real Name="dVdlCoul ">180.76337086185185</Real>
+  <Real Name="dVdlVdw ">-6.2096985368142033</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
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+      <Real Name="Y">197.20826840983503</Real>
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+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
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+      <Real Name="Y">-200.91449862155494</Real>
+      <Real Name="Z">258.00271759748694</Real>
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_44.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_44.xml

new file mode 100644 (file)

index 0000000..b88870b
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_44.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">3.1048492684071016</Real>
+  <Real Name="ECoul ">76.897537343641645</Real>
+  <Real Name="dVdlCoul ">188.52893909837877</Real>
+  <Real Name="dVdlVdw ">-6.2096985368142033</Real>
+  <Sequence Name="Forces">
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+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
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+      <Real Name="Y">-142.34835292113269</Real>
+      <Real Name="Z">521.9171420929348</Real>
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_45.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_45.xml

new file mode 100644 (file)

index 0000000..b88870b
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_45.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">3.1048492684071016</Real>
+  <Real Name="ECoul ">76.897537343641645</Real>
+  <Real Name="dVdlCoul ">188.52893909837877</Real>
+  <Real Name="dVdlVdw ">-6.2096985368142033</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-94.898901947422104</Real>
+      <Real Name="Y">-142.34835292113269</Real>
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+    <Vector>
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+      <Real Name="Z">-355.8574729938893</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-94.898901947422104</Real>
+      <Real Name="Y">-142.34835292113269</Real>
+      <Real Name="Z">521.9171420929348</Real>
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_46.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_46.xml

new file mode 100644 (file)

index 0000000..b88870b
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_46.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">3.1048492684071016</Real>
+  <Real Name="ECoul ">76.897537343641645</Real>
+  <Real Name="dVdlCoul ">188.52893909837877</Real>
+  <Real Name="dVdlVdw ">-6.2096985368142033</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-94.898901947422104</Real>
+      <Real Name="Y">-142.34835292113269</Real>
+      <Real Name="Z">521.9171420929348</Real>
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+    <Vector>
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+      <Real Name="Y">266.89310474541685</Real>
+      <Real Name="Z">-355.8574729938893</Real>
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+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-94.898901947422104</Real>
+      <Real Name="Y">-142.34835292113269</Real>
+      <Real Name="Z">521.9171420929348</Real>
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_47.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_47.xml

new file mode 100644 (file)

index 0000000..b88870b
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_47.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">3.1048492684071016</Real>
+  <Real Name="ECoul ">76.897537343641645</Real>
+  <Real Name="dVdlCoul ">188.52893909837877</Real>
+  <Real Name="dVdlVdw ">-6.2096985368142033</Real>
+  <Sequence Name="Forces">
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+      <Real Name="Y">-142.34835292113269</Real>
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+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
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+      <Real Name="Y">-142.34835292113269</Real>
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_48.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_48.xml

new file mode 100644 (file)

index 0000000..b5fed0e
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_48.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">8.1515314473352767</Real>
+  <Real Name="ECoul ">-111.63140175473714</Real>
+  <Real Name="dVdlCoul ">188.52893909837877</Real>
+  <Real Name="dVdlVdw ">-5.4343542982235178</Real>
+  <Sequence Name="Forces">
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_49.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_49.xml

new file mode 100644 (file)

index 0000000..b5fed0e
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_49.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">8.1515314473352767</Real>
+  <Real Name="ECoul ">-111.63140175473714</Real>
+  <Real Name="dVdlCoul ">188.52893909837877</Real>
+  <Real Name="dVdlVdw ">-5.4343542982235178</Real>
+  <Sequence Name="Forces">
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_50.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_50.xml

new file mode 100644 (file)

index 0000000..efd8456
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_50.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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+  <Real Name="EVdw ">8.1515314473352767</Real>
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+  <Real Name="dVdlCoul ">166.92179102684565</Real>
+  <Real Name="dVdlVdw ">-5.4343542982235178</Real>
+  <Sequence Name="Forces">
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new file mode 100644 (file)

index 0000000..efd8456
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_51.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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+  <Real Name="dVdlVdw ">-5.4343542982235178</Real>
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new file mode 100644 (file)

index 0000000..51292d9
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_52.xml
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+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-177.92873649694485</Real>
+      <Real Name="Y">-266.89310474541685</Real>
+      <Real Name="Z">503.86137895762681</Real>
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+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_53.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_53.xml

new file mode 100644 (file)

index 0000000..51292d9
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_53.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">5.4343542982235178</Real>
+  <Real Name="ECoul ">-17.366932205547741</Real>
+  <Real Name="dVdlCoul ">188.52893909837877</Real>
+  <Real Name="dVdlVdw ">-5.4343542982235178</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-177.92873649694485</Real>
+      <Real Name="Y">-266.89310474541685</Real>
+      <Real Name="Z">503.86137895762681</Real>
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+      <Real Name="Y">322.39456948181839</Real>
+      <Real Name="Z">-429.85942597575803</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-177.92873649694485</Real>
+      <Real Name="Y">-266.89310474541685</Real>
+      <Real Name="Z">503.86137895762681</Real>
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+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_54.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_54.xml

new file mode 100644 (file)

index 0000000..2e5feb0
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_54.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">5.4343542982235178</Real>
+  <Real Name="ECoul ">-25.250698539278318</Real>
+  <Real Name="dVdlCoul ">180.76337086185185</Real>
+  <Real Name="dVdlVdw ">-5.4343542982235178</Real>
+  <Sequence Name="Forces">
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+      <Real Name="Y">190.43735723409455</Real>
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+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-133.94299908103682</Real>
+      <Real Name="Y">-200.91449862155497</Real>
+      <Real Name="Z">239.94695446217898</Real>
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+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_55.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_55.xml

new file mode 100644 (file)

index 0000000..7a45791
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_55.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">5.4343542982235178</Real>
+  <Real Name="ECoul ">-25.250698539278318</Real>
+  <Real Name="dVdlCoul ">180.76337086185185</Real>
+  <Real Name="dVdlVdw ">-5.4343542982235178</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-133.94299908103682</Real>
+      <Real Name="Y">-200.91449862155497</Real>
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+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
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+      <Real Name="Y">-200.91449862155497</Real>
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+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_56.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_56.xml

new file mode 100644 (file)

index 0000000..d050e9f
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_56.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">2.7171771491117589</Real>
+  <Real Name="ECoul ">76.897537343641645</Real>
+  <Real Name="dVdlCoul ">188.52893909837877</Real>
+  <Real Name="dVdlVdw ">-5.4343542982235178</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
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+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
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+      <Real Name="Y">-155.89017527261367</Real>
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+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_57.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_57.xml

new file mode 100644 (file)

index 0000000..df3874b
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_57.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">2.7171771491117589</Real>
+  <Real Name="ECoul ">76.897537343641645</Real>
+  <Real Name="dVdlCoul ">188.52893909837877</Real>
+  <Real Name="dVdlVdw ">-5.4343542982235178</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
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+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_58.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_58.xml

new file mode 100644 (file)

index 0000000..d050e9f
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_58.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">2.7171771491117589</Real>
+  <Real Name="ECoul ">76.897537343641645</Real>
+  <Real Name="dVdlCoul ">188.52893909837877</Real>
+  <Real Name="dVdlVdw ">-5.4343542982235178</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
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+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_59.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_59.xml

new file mode 100644 (file)

index 0000000..d050e9f
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_59.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">2.7171771491117589</Real>
+  <Real Name="ECoul ">76.897537343641645</Real>
+  <Real Name="dVdlCoul ">188.52893909837877</Real>
+  <Real Name="dVdlVdw ">-5.4343542982235178</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
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+  <Shift-Forces Name="Shift-forces">
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_60.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_60.xml

new file mode 100644 (file)

index 0000000..d77d259
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_60.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">11.244864181870648</Real>
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+  <Real Name="dVdlCoul ">60.447382846936193</Real>
+  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_61.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_61.xml

new file mode 100644 (file)

index 0000000..d77d259
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_61.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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+  <Real Name="EVdw ">11.244864181870648</Real>
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+  <Real Name="dVdlCoul ">60.447382846936193</Real>
+  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
+  <Sequence Name="Forces">
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_62.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_62.xml

new file mode 100644 (file)

index 0000000..9541349
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_62.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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+      <Real Name="Y">-61.242144843482492</Real>
+      <Real Name="Z">-81.656193124643352</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">40.828096562321676</Real>
+      <Real Name="Y">61.242144843482535</Real>
+      <Real Name="Z">81.656193124643352</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">209.02696105480291</Real>
+      <Real Name="Y">313.54044158220393</Real>
+      <Real Name="Z">-418.05392210960537</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-209.02696105480288</Real>
+      <Real Name="Y">-313.54044158220398</Real>
+      <Real Name="Z">418.05392210960537</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_63.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_63.xml

new file mode 100644 (file)

index 0000000..9541349
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_63.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">11.244864181870648</Real>
+  <Real Name="ECoul ">-91.431611236311497</Real>
+  <Real Name="dVdlCoul ">38.840234775403914</Real>
+  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-209.02696105480288</Real>
+      <Real Name="Y">-313.54044158220398</Real>
+      <Real Name="Z">418.05392210960537</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-40.828096562321718</Real>
+      <Real Name="Y">-61.242144843482492</Real>
+      <Real Name="Z">-81.656193124643352</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">40.828096562321676</Real>
+      <Real Name="Y">61.242144843482535</Real>
+      <Real Name="Z">81.656193124643352</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">209.02696105480291</Real>
+      <Real Name="Y">313.54044158220393</Real>
+      <Real Name="Z">-418.05392210960537</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-209.02696105480288</Real>
+      <Real Name="Y">-313.54044158220398</Real>
+      <Real Name="Z">418.05392210960537</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_64.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_64.xml

new file mode 100644 (file)

index 0000000..74132de
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_64.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">7.6802835669165956</Real>
+  <Real Name="ECoul ">-61.20791980865792</Real>
+  <Real Name="dVdlCoul ">60.447382846936193</Real>
+  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-124.92752880856233</Real>
+      <Real Name="Y">-187.39129321284315</Real>
+      <Real Name="Z">418.05392210960531</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-20.414048281160859</Real>
+      <Real Name="Y">-30.621072421741246</Real>
+      <Real Name="Z">-40.828096562321676</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-21.635667841959425</Real>
+      <Real Name="Y">-32.453501762939148</Real>
+      <Real Name="Z">-43.271335683918849</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">166.97724493168261</Real>
+      <Real Name="Y">250.46586739752354</Real>
+      <Real Name="Z">-333.95448986336481</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-124.92752880856233</Real>
+      <Real Name="Y">-187.39129321284315</Real>
+      <Real Name="Z">418.05392210960531</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_65.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_65.xml

new file mode 100644 (file)

index 0000000..74132de
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_65.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">7.6802835669165956</Real>
+  <Real Name="ECoul ">-61.20791980865792</Real>
+  <Real Name="dVdlCoul ">60.447382846936193</Real>
+  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-124.92752880856233</Real>
+      <Real Name="Y">-187.39129321284315</Real>
+      <Real Name="Z">418.05392210960531</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-20.414048281160859</Real>
+      <Real Name="Y">-30.621072421741246</Real>
+      <Real Name="Z">-40.828096562321676</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-21.635667841959425</Real>
+      <Real Name="Y">-32.453501762939148</Real>
+      <Real Name="Z">-43.271335683918849</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">166.97724493168261</Real>
+      <Real Name="Y">250.46586739752354</Real>
+      <Real Name="Z">-333.95448986336481</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-124.92752880856233</Real>
+      <Real Name="Y">-187.39129321284315</Real>
+      <Real Name="Z">418.05392210960531</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_66.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_66.xml

new file mode 100644 (file)

index 0000000..0191a4a
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_66.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">7.6802835669165956</Real>
+  <Real Name="ECoul ">-69.091686142388497</Real>
+  <Real Name="dVdlCoul ">52.681814610409475</Real>
+  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-80.941791392654565</Real>
+      <Real Name="Y">-121.41268708898161</Real>
+      <Real Name="Z">154.13949761415904</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">23.571689134746915</Real>
+      <Real Name="Y">35.357533702120321</Real>
+      <Real Name="Z">47.14337826949378</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-21.635667841959425</Real>
+      <Real Name="Y">-32.453501762939148</Real>
+      <Real Name="Z">-43.271335683918849</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">79.005770099867078</Real>
+      <Real Name="Y">118.50865514980043</Real>
+      <Real Name="Z">-158.01154019973399</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-80.941791392654565</Real>
+      <Real Name="Y">-121.41268708898161</Real>
+      <Real Name="Z">154.13949761415904</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_67.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_67.xml

new file mode 100644 (file)

index 0000000..0191a4a
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_67.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">7.6802835669165956</Real>
+  <Real Name="ECoul ">-69.091686142388497</Real>
+  <Real Name="dVdlCoul ">52.681814610409475</Real>
+  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-80.941791392654565</Real>
+      <Real Name="Y">-121.41268708898161</Real>
+      <Real Name="Z">154.13949761415904</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">23.571689134746915</Real>
+      <Real Name="Y">35.357533702120321</Real>
+      <Real Name="Z">47.14337826949378</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-21.635667841959425</Real>
+      <Real Name="Y">-32.453501762939148</Real>
+      <Real Name="Z">-43.271335683918849</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">79.005770099867078</Real>
+      <Real Name="Y">118.50865514980043</Real>
+      <Real Name="Z">-158.01154019973399</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-80.941791392654565</Real>
+      <Real Name="Y">-121.41268708898161</Real>
+      <Real Name="Z">154.13949761415904</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_68.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_68.xml

new file mode 100644 (file)

index 0000000..983d3df
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_68.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">4.1157029519625441</Real>
+  <Real Name="ECoul ">-30.9842283945178</Real>
+  <Real Name="dVdlCoul ">60.447382846936193</Real>
+  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-40.828096562321818</Real>
+      <Real Name="Y">-61.242144843482407</Real>
+      <Real Name="Z">418.05392210960548</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">0</Real>
+      <Real Name="Y">0</Real>
+      <Real Name="Z">0</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-84.099432246240525</Real>
+      <Real Name="Y">-126.14914836936083</Real>
+      <Real Name="Z">-168.19886449248105</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">124.92752880856234</Real>
+      <Real Name="Y">187.39129321284324</Real>
+      <Real Name="Z">-249.85505761712443</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-40.828096562321818</Real>
+      <Real Name="Y">-61.242144843482407</Real>
+      <Real Name="Z">418.05392210960548</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_69.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_69.xml

new file mode 100644 (file)

index 0000000..983d3df
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_69.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">4.1157029519625441</Real>
+  <Real Name="ECoul ">-30.9842283945178</Real>
+  <Real Name="dVdlCoul ">60.447382846936193</Real>
+  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-40.828096562321818</Real>
+      <Real Name="Y">-61.242144843482407</Real>
+      <Real Name="Z">418.05392210960548</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">0</Real>
+      <Real Name="Y">0</Real>
+      <Real Name="Z">0</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-84.099432246240525</Real>
+      <Real Name="Y">-126.14914836936083</Real>
+      <Real Name="Z">-168.19886449248105</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">124.92752880856234</Real>
+      <Real Name="Y">187.39129321284324</Real>
+      <Real Name="Z">-249.85505761712443</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-40.828096562321818</Real>
+      <Real Name="Y">-61.242144843482407</Real>
+      <Real Name="Z">418.05392210960548</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_70.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_70.xml

new file mode 100644 (file)

index 0000000..983d3df
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_70.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">4.1157029519625441</Real>
+  <Real Name="ECoul ">-30.9842283945178</Real>
+  <Real Name="dVdlCoul ">60.447382846936193</Real>
+  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-40.828096562321818</Real>
+      <Real Name="Y">-61.242144843482407</Real>
+      <Real Name="Z">418.05392210960548</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">0</Real>
+      <Real Name="Y">0</Real>
+      <Real Name="Z">0</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-84.099432246240525</Real>
+      <Real Name="Y">-126.14914836936083</Real>
+      <Real Name="Z">-168.19886449248105</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">124.92752880856234</Real>
+      <Real Name="Y">187.39129321284324</Real>
+      <Real Name="Z">-249.85505761712443</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-40.828096562321818</Real>
+      <Real Name="Y">-61.242144843482407</Real>
+      <Real Name="Z">418.05392210960548</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_71.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_71.xml

new file mode 100644 (file)

index 0000000..983d3df
--- /dev/null
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_71.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Real Name="EVdw ">4.1157029519625441</Real>
+  <Real Name="ECoul ">-30.9842283945178</Real>
+  <Real Name="dVdlCoul ">60.447382846936193</Real>
+  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
+  <Sequence Name="Forces">
+    <Int Name="Length">4</Int>
+    <Vector>
+      <Real Name="X">-40.828096562321818</Real>
+      <Real Name="Y">-61.242144843482407</Real>
+      <Real Name="Z">418.05392210960548</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">0</Real>
+      <Real Name="Y">0</Real>
+      <Real Name="Z">0</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">-84.099432246240525</Real>
+      <Real Name="Y">-126.14914836936083</Real>
+      <Real Name="Z">-168.19886449248105</Real>
+    </Vector>
+    <Vector>
+      <Real Name="X">124.92752880856234</Real>
+      <Real Name="Y">187.39129321284324</Real>
+      <Real Name="Z">-249.85505761712443</Real>
+    </Vector>
+  </Sequence>
+  <Shift-Forces Name="Shift-forces">
+    <Vector Name="Central">
+      <Real Name="X">-40.828096562321818</Real>
+      <Real Name="Y">-61.242144843482407</Real>
+      <Real Name="Z">418.05392210960548</Real>
+    </Vector>
+  </Shift-Forces>
+</ReferenceData>
diff --git a/src/gromacs/listed_forces/tests/pairs.cpp b/src/gromacs/listed_forces/tests/pairs.cpp

index 196af1d57c729f66c16b8c361cea450dfa3feb53..f35e98d17a742989dd1746f34eede23efe7b232c 100644 (file)
--- a/src/gromacs/listed_forces/tests/pairs.cpp
+++ b/src/gromacs/listed_forces/tests/pairs.cpp
@@ -169,7 +169,7 @@ public:
          fepVals_.sc_sigma                = 0.3;
          fepVals_.sc_sigma_min            = 0.3;
          fepVals_.bScCoul                 = true;
-        fepVals_.scGapsysScaleLinpointLJ = 0.3;
+        fepVals_.scGapsysScaleLinpointLJ = 0.85;
          fepVals_.scGapsysScaleLinpointQ  = 0.3;
          fepVals_.scGapsysSigmaLJ         = 0.3;
          fepVals_.softcoreFunction        = SoftcoreType::Beutler;
@@ -318,7 +318,7 @@ protected:
          checker_.setDefaultTolerance(tolerance);
      }
  
-    void testOneIfunc(TestReferenceChecker* checker, const real lambda)
+    void testOneIfunc(TestReferenceChecker* checker, const real lambda, const SoftcoreType softcoreType)
      {
          SCOPED_TRACE(std::string("Testing PBC type: ") + c_pbcTypeNames[pbcType_]);
  
@@ -342,6 +342,7 @@ protected:
  
          t_forcerec* fr = frHelper.get();
          fr->efep = input_.fep ? FreeEnergyPerturbationType::Yes : FreeEnergyPerturbationType::No;
+        fr->ic->softCoreParameters->softcoreType = softcoreType;
          if (pbcType_ != PbcType::No)
          {
              fr->bMolPBC = true;
@@ -422,14 +423,18 @@ protected:
              const int numLambdas = 3;
              for (int i = 0; i < numLambdas; ++i)
              {
-                const real lambda        = i / (numLambdas - 1.0);
-                auto       lambdaChecker = thisChecker.checkCompound("Lambda", toString(lambda));
-                testOneIfunc(&lambdaChecker, lambda);
+                const real lambda = i / (numLambdas - 1.0);
+                for (SoftcoreType c : EnumerationWrapper<SoftcoreType>{})
+                {
+                    auto lambdaChecker = thisChecker.checkCompound("Lambda", toString(lambda));
+                    auto softcoreChecker = lambdaChecker.checkCompound("Sofcore", enumValueToString(c));
+                    testOneIfunc(&softcoreChecker, lambda, c);
+                }
              }
          }
          else
          {
-            testOneIfunc(&thisChecker, 0.0);
+            testOneIfunc(&thisChecker, 0.0, SoftcoreType::Beutler);
          }
      }
  };
diff --git a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_0.xml

index 9e4ad670349a2e7362483985234f78311f01c420..4d805e5fa7500421f0b10c6e84027de9d1863395 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_0.xml
+++ b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_0.xml
@@ -4,97 +4,196 @@
    <FunctionType Name="LJ14">
      <FEP Name="Yes">
        <Lambda Name="0">
-        <Real Name="Epot Coulomb14">0.21407271220614837</Real>
-        <Real Name="Epot LJ14">-0.39771349695163671</Real>
-        <Real Name="dVdlCoul ">-0.21851037383566912</Real>
-        <Real Name="dVdlVdw ">0.41875860652489377</Real>
-        <Sequence Name="Forces">
-          <Int Name="Length">3</Int>
-          <Vector>
-            <Real Name="X">0.030442842705220918</Real>
-            <Real Name="Y">0.033210373860240998</Real>
-            <Real Name="Z">0.035977905015261082</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0.89301764058624677</Real>
-            <Real Name="Y">1.7860352811724916</Real>
-            <Real Name="Z">2.6790529217587382</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">-0.92346048329146768</Real>
-            <Real Name="Y">-1.8192456550327325</Real>
-            <Real Name="Z">-2.7150308267739991</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>
+        <Sofcore Name="beutler">
+          <Real Name="Epot Coulomb14">0.21407271220614837</Real>
+          <Real Name="Epot LJ14">-0.39771349695163671</Real>
+          <Real Name="dVdlCoul ">-0.21851037383566912</Real>
+          <Real Name="dVdlVdw ">0.41875860652489377</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">0.030442842705220918</Real>
+              <Real Name="Y">0.033210373860240998</Real>
+              <Real Name="Z">0.035977905015261082</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0.89301764058624677</Real>
+              <Real Name="Y">1.7860352811724916</Real>
+              <Real Name="Z">2.6790529217587382</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">-0.92346048329146768</Real>
+              <Real Name="Y">-1.8192456550327325</Real>
+              <Real Name="Z">-2.7150308267739991</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>
+        </Sofcore>
+        <Sofcore Name="gapsys">
+          <Real Name="Epot Coulomb14">0.21407271220614837</Real>
+          <Real Name="Epot LJ14">-0.39771349695163671</Real>
+          <Real Name="dVdlCoul ">-0.21407271220614837</Real>
+          <Real Name="dVdlVdw ">0.39771349695163671</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">0.030442842705220918</Real>
+              <Real Name="Y">0.033210373860240998</Real>
+              <Real Name="Z">0.035977905015261082</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0.89301764058624677</Real>
+              <Real Name="Y">1.7860352811724916</Real>
+              <Real Name="Z">2.6790529217587382</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">-0.92346048329146768</Real>
+              <Real Name="Y">-1.8192456550327325</Real>
+              <Real Name="Z">-2.7150308267739991</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>
+        </Sofcore>
        </Lambda>
        <Lambda Name="0.5">
-        <Real Name="Epot Coulomb14">0.10595201107466379</Real>
-        <Real Name="Epot LJ14">-0.19369895958475428</Real>
-        <Real Name="dVdlCoul ">-0.21402396676422034</Real>
-        <Real Name="dVdlVdw ">0.39750692921973912</Real>
-        <Sequence Name="Forces">
-          <Int Name="Length">3</Int>
-          <Vector>
-            <Real Name="X">0.015221397582715825</Real>
-            <Real Name="Y">0.016605160999326352</Real>
-            <Real Name="Z">0.017988924415936882</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0.42958890996342458</Real>
-            <Real Name="Y">0.85917781992684816</Real>
-            <Real Name="Z">1.2887667298902727</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">-0.44481030754614043</Real>
-            <Real Name="Y">-0.87578298092617457</Real>
-            <Real Name="Z">-1.3067556543062095</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>
+        <Sofcore Name="beutler">
+          <Real Name="Epot Coulomb14">0.10595201107466379</Real>
+          <Real Name="Epot LJ14">-0.19369895958475428</Real>
+          <Real Name="dVdlCoul ">-0.21402396676422034</Real>
+          <Real Name="dVdlVdw ">0.39750692921973912</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">0.015221397582715825</Real>
+              <Real Name="Y">0.016605160999326352</Real>
+              <Real Name="Z">0.017988924415936882</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0.42958890996342458</Real>
+              <Real Name="Y">0.85917781992684816</Real>
+              <Real Name="Z">1.2887667298902727</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">-0.44481030754614043</Real>
+              <Real Name="Y">-0.87578298092617457</Real>
+              <Real Name="Z">-1.3067556543062095</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>
+        </Sofcore>
+        <Sofcore Name="gapsys">
+          <Real Name="Epot Coulomb14">0.10703635610307419</Real>
+          <Real Name="Epot LJ14">-0.19885674847581836</Real>
+          <Real Name="dVdlCoul ">-0.21407271220614837</Real>
+          <Real Name="dVdlVdw ">0.39771349695163671</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">0.015221421352610459</Real>
+              <Real Name="Y">0.016605186930120499</Real>
+              <Real Name="Z">0.017988952507630541</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0.44650882029312339</Real>
+              <Real Name="Y">0.89301764058624578</Real>
+              <Real Name="Z">1.3395264608793691</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">-0.46173024164573384</Real>
+              <Real Name="Y">-0.90962282751636625</Real>
+              <Real Name="Z">-1.3575154133869995</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>
+        </Sofcore>
        </Lambda>
        <Lambda Name="1">
-        <Real Name="Epot Coulomb14">0</Real>
-        <Real Name="Epot LJ14">0</Real>
-        <Real Name="dVdlCoul ">-0.20983019696952224</Real>
-        <Real Name="dVdlVdw ">0.37749364747323017</Real>
-        <Sequence Name="Forces">
-          <Int Name="Length">3</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <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>
+        <Sofcore Name="beutler">
+          <Real Name="Epot Coulomb14">0</Real>
+          <Real Name="Epot LJ14">0</Real>
+          <Real Name="dVdlCoul ">-0.20983019696952224</Real>
+          <Real Name="dVdlVdw ">0.37749364747323017</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">0</Real>
+              <Real Name="Y">0</Real>
+              <Real Name="Z">0</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0</Real>
+              <Real Name="Y">0</Real>
+              <Real Name="Z">0</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0</Real>
+              <Real Name="Y">0</Real>
+              <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>
+        </Sofcore>
+        <Sofcore Name="gapsys">
+          <Real Name="Epot Coulomb14">0</Real>
+          <Real Name="Epot LJ14">0</Real>
+          <Real Name="dVdlCoul ">-0.21407271220614837</Real>
+          <Real Name="dVdlVdw ">0.39771349695163671</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">0</Real>
+              <Real Name="Y">0</Real>
+              <Real Name="Z">0</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0</Real>
+              <Real Name="Y">0</Real>
+              <Real Name="Z">0</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0</Real>
+              <Real Name="Y">0</Real>
+              <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>
+        </Sofcore>
        </Lambda>
      </FEP>
    </FunctionType>
diff --git a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_1.xml

index 1af29241e3a3102c6c5aa9fc186a4ef679393ccd..98f2a224cd3ff8806973cfe17e8f38439699729d 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_1.xml
+++ b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_1.xml
@@ -4,97 +4,196 @@
    <FunctionType Name="LJ14">
      <FEP Name="Yes">
        <Lambda Name="0">
-        <Real Name="Epot Coulomb14">0.1445520414957524</Real>
-        <Real Name="Epot LJ14">-0.3979723893321509</Real>
-        <Real Name="dVdlCoul ">-0.14898844529427274</Real>
-        <Real Name="dVdlVdw ">0.41901751034443802</Real>
-        <Sequence Name="Forces">
-          <Int Name="Length">3</Int>
-          <Vector>
-            <Real Name="X">0.010987624164811038</Real>
-            <Real Name="Y">0.021975248329622051</Real>
-            <Real Name="Z">0.14283911414254338</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0.89301764058624677</Real>
-            <Real Name="Y">1.7860352811724916</Real>
-            <Real Name="Z">2.6790529217587382</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">-0.9040052647510578</Real>
-            <Real Name="Y">-1.8080105295021136</Real>
-            <Real Name="Z">-2.8218920359012816</Real>
-          </Vector>
-        </Sequence>
-        <Shift-Forces Name="Shift-forces">
-          <Vector Name="Central">
-            <Real Name="X">-0.010987624164811038</Real>
-            <Real Name="Y">-0.021975248329622051</Real>
-            <Real Name="Z">-0.14283911414254338</Real>
-          </Vector>
-        </Shift-Forces>
+        <Sofcore Name="beutler">
+          <Real Name="Epot Coulomb14">0.1445520414957524</Real>
+          <Real Name="Epot LJ14">-0.3979723893321509</Real>
+          <Real Name="dVdlCoul ">-0.14898844529427274</Real>
+          <Real Name="dVdlVdw ">0.41901751034443802</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">0.010987624164811038</Real>
+              <Real Name="Y">0.021975248329622051</Real>
+              <Real Name="Z">0.14283911414254338</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0.89301764058624677</Real>
+              <Real Name="Y">1.7860352811724916</Real>
+              <Real Name="Z">2.6790529217587382</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">-0.9040052647510578</Real>
+              <Real Name="Y">-1.8080105295021136</Real>
+              <Real Name="Z">-2.8218920359012816</Real>
+            </Vector>
+          </Sequence>
+          <Shift-Forces Name="Shift-forces">
+            <Vector Name="Central">
+              <Real Name="X">-0.010987624164811038</Real>
+              <Real Name="Y">-0.021975248329622051</Real>
+              <Real Name="Z">-0.14283911414254338</Real>
+            </Vector>
+          </Shift-Forces>
+        </Sofcore>
+        <Sofcore Name="gapsys">
+          <Real Name="Epot Coulomb14">0.1445520414957524</Real>
+          <Real Name="Epot LJ14">-0.3979723893321509</Real>
+          <Real Name="dVdlCoul ">-0.1445520414957524</Real>
+          <Real Name="dVdlVdw ">0.3979723893321509</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">0.010987624164811038</Real>
+              <Real Name="Y">0.021975248329622051</Real>
+              <Real Name="Z">0.14283911414254338</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0.89301764058624677</Real>
+              <Real Name="Y">1.7860352811724916</Real>
+              <Real Name="Z">2.6790529217587382</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">-0.9040052647510578</Real>
+              <Real Name="Y">-1.8080105295021136</Real>
+              <Real Name="Z">-2.8218920359012816</Real>
+            </Vector>
+          </Sequence>
+          <Shift-Forces Name="Shift-forces">
+            <Vector Name="Central">
+              <Real Name="X">-0.010987624164811038</Real>
+              <Real Name="Y">-0.021975248329622051</Real>
+              <Real Name="Z">-0.14283911414254338</Real>
+            </Vector>
+          </Shift-Forces>
+        </Sofcore>
        </Lambda>
        <Lambda Name="0.5">
-        <Real Name="Epot Coulomb14">0.071191990173256878</Real>
-        <Real Name="Epot LJ14">-0.19382840291531345</Real>
-        <Real Name="dVdlCoul ">-0.14450329606174245</Real>
-        <Real Name="dVdlVdw ">0.39776582160013413</Real>
-        <Sequence Name="Forces">
-          <Int Name="Length">3</Int>
-          <Vector>
-            <Real Name="X">0.0054936782176173184</Real>
-            <Real Name="Y">0.010987356435234625</Real>
-            <Real Name="Z">0.07141781682902508</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0.42958890996342458</Real>
-            <Real Name="Y">0.85917781992684816</Real>
-            <Real Name="Z">1.2887667298902727</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">-0.4350825881810419</Real>
-            <Real Name="Y">-0.87016517636208279</Real>
-            <Real Name="Z">-1.3601845467192979</Real>
-          </Vector>
-        </Sequence>
-        <Shift-Forces Name="Shift-forces">
-          <Vector Name="Central">
-            <Real Name="X">-0.0054936782176173184</Real>
-            <Real Name="Y">-0.010987356435234625</Real>
-            <Real Name="Z">-0.07141781682902508</Real>
-          </Vector>
-        </Shift-Forces>
+        <Sofcore Name="beutler">
+          <Real Name="Epot Coulomb14">0.071191990173256878</Real>
+          <Real Name="Epot LJ14">-0.19382840291531345</Real>
+          <Real Name="dVdlCoul ">-0.14450329606174245</Real>
+          <Real Name="dVdlVdw ">0.39776582160013413</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">0.0054936782176173184</Real>
+              <Real Name="Y">0.010987356435234625</Real>
+              <Real Name="Z">0.07141781682902508</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0.42958890996342458</Real>
+              <Real Name="Y">0.85917781992684816</Real>
+              <Real Name="Z">1.2887667298902727</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">-0.4350825881810419</Real>
+              <Real Name="Y">-0.87016517636208279</Real>
+              <Real Name="Z">-1.3601845467192979</Real>
+            </Vector>
+          </Sequence>
+          <Shift-Forces Name="Shift-forces">
+            <Vector Name="Central">
+              <Real Name="X">-0.0054936782176173184</Real>
+              <Real Name="Y">-0.010987356435234625</Real>
+              <Real Name="Z">-0.07141781682902508</Real>
+            </Vector>
+          </Shift-Forces>
+        </Sofcore>
+        <Sofcore Name="gapsys">
+          <Real Name="Epot Coulomb14">0.072276020747876202</Real>
+          <Real Name="Epot LJ14">-0.19898619466607545</Real>
+          <Real Name="dVdlCoul ">-0.1445520414957524</Real>
+          <Real Name="dVdlVdw ">0.3979723893321509</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">0.0054938120824055189</Real>
+              <Real Name="Y">0.010987624164811026</Real>
+              <Real Name="Z">0.071419557071271692</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0.44650882029312339</Real>
+              <Real Name="Y">0.89301764058624578</Real>
+              <Real Name="Z">1.3395264608793691</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">-0.4520026323755289</Real>
+              <Real Name="Y">-0.9040052647510568</Real>
+              <Real Name="Z">-1.4109460179506408</Real>
+            </Vector>
+          </Sequence>
+          <Shift-Forces Name="Shift-forces">
+            <Vector Name="Central">
+              <Real Name="X">-0.0054938120824055189</Real>
+              <Real Name="Y">-0.010987624164811026</Real>
+              <Real Name="Z">-0.071419557071271692</Real>
+            </Vector>
+          </Shift-Forces>
+        </Sofcore>
        </Lambda>
        <Lambda Name="1">
-        <Real Name="Epot Coulomb14">0</Real>
-        <Real Name="Epot LJ14">0</Real>
-        <Real Name="dVdlCoul ">-0.14031078405845462</Real>
-        <Real Name="dVdlVdw ">0.37775252841519097</Real>
-        <Sequence Name="Forces">
-          <Int Name="Length">3</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <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>
+        <Sofcore Name="beutler">
+          <Real Name="Epot Coulomb14">0</Real>
+          <Real Name="Epot LJ14">0</Real>
+          <Real Name="dVdlCoul ">-0.14031078405845462</Real>
+          <Real Name="dVdlVdw ">0.37775252841519097</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">0</Real>
+              <Real Name="Y">0</Real>
+              <Real Name="Z">0</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0</Real>
+              <Real Name="Y">0</Real>
+              <Real Name="Z">0</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0</Real>
+              <Real Name="Y">0</Real>
+              <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>
+        </Sofcore>
+        <Sofcore Name="gapsys">
+          <Real Name="Epot Coulomb14">0</Real>
+          <Real Name="Epot LJ14">0</Real>
+          <Real Name="dVdlCoul ">-0.1445520414957524</Real>
+          <Real Name="dVdlVdw ">0.3979723893321509</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">0</Real>
+              <Real Name="Y">0</Real>
+              <Real Name="Z">0</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0</Real>
+              <Real Name="Y">0</Real>
+              <Real Name="Z">0</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0</Real>
+              <Real Name="Y">0</Real>
+              <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>
+        </Sofcore>
        </Lambda>
      </FEP>
    </FunctionType>
diff --git a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.xml

index c55987fc818bedd82b8714f33e79e34b7f250445..8501023b96fb4a0efc81bb86398cba334dbf2f2e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.xml
+++ b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.xml
@@ -4,97 +4,196 @@
    <FunctionType Name="LJ14">
      <FEP Name="Yes">
        <Lambda Name="0">
-        <Real Name="Epot Coulomb14">-0.33407655239047818</Real>
-        <Real Name="Epot LJ14">-0.79539132295421022</Real>
-        <Real Name="dVdlCoul ">0.3385142675285866</Real>
-        <Real Name="dVdlVdw ">0.83748154200529312</Real>
-        <Sequence Name="Forces">
-          <Int Name="Length">3</Int>
-          <Vector>
-            <Real Name="X">1.6088959673922179</Real>
-            <Real Name="Y">3.2177919347844322</Real>
-            <Real Name="Z">4.8266879021766504</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0.89301764058624677</Real>
-            <Real Name="Y">1.7860352811724916</Real>
-            <Real Name="Z">2.6790529217587382</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">-2.5019136079784645</Real>
-            <Real Name="Y">-5.0038272159569237</Real>
-            <Real Name="Z">-7.5057408239353887</Real>
-          </Vector>
-        </Sequence>
-        <Shift-Forces Name="Shift-forces">
-          <Vector Name="Central">
-            <Real Name="X">-1.6088959673922179</Real>
-            <Real Name="Y">-3.2177919347844322</Real>
-            <Real Name="Z">-4.8266879021766504</Real>
-          </Vector>
-        </Shift-Forces>
+        <Sofcore Name="beutler">
+          <Real Name="Epot Coulomb14">-0.33407655239047818</Real>
+          <Real Name="Epot LJ14">-0.79539132295421022</Real>
+          <Real Name="dVdlCoul ">0.3385142675285866</Real>
+          <Real Name="dVdlVdw ">0.83748154200529312</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">1.6088959673922179</Real>
+              <Real Name="Y">3.2177919347844322</Real>
+              <Real Name="Z">4.8266879021766504</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0.89301764058624677</Real>
+              <Real Name="Y">1.7860352811724916</Real>
+              <Real Name="Z">2.6790529217587382</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">-2.5019136079784645</Real>
+              <Real Name="Y">-5.0038272159569237</Real>
+              <Real Name="Z">-7.5057408239353887</Real>
+            </Vector>
+          </Sequence>
+          <Shift-Forces Name="Shift-forces">
+            <Vector Name="Central">
+              <Real Name="X">-1.6088959673922179</Real>
+              <Real Name="Y">-3.2177919347844322</Real>
+              <Real Name="Z">-4.8266879021766504</Real>
+            </Vector>
+          </Shift-Forces>
+        </Sofcore>
+        <Sofcore Name="gapsys">
+          <Real Name="Epot Coulomb14">-0.33407655239047818</Real>
+          <Real Name="Epot LJ14">-0.79539132295421022</Real>
+          <Real Name="dVdlCoul ">0.33407655239047818</Real>
+          <Real Name="dVdlVdw ">0.79539132295421022</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">1.6088959673922179</Real>
+              <Real Name="Y">3.2177919347844322</Real>
+              <Real Name="Z">4.8266879021766504</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0.89301764058624677</Real>
+              <Real Name="Y">1.7860352811724916</Real>
+              <Real Name="Z">2.6790529217587382</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">-2.5019136079784645</Real>
+              <Real Name="Y">-5.0038272159569237</Real>
+              <Real Name="Z">-7.5057408239353887</Real>
+            </Vector>
+          </Sequence>
+          <Shift-Forces Name="Shift-forces">
+            <Vector Name="Central">
+              <Real Name="X">-1.6088959673922179</Real>
+              <Real Name="Y">-3.2177919347844322</Real>
+              <Real Name="Z">-4.8266879021766504</Real>
+            </Vector>
+          </Shift-Forces>
+        </Sofcore>
        </Lambda>
        <Lambda Name="0.5">
-        <Real Name="Epot Coulomb14">-0.16595391778969223</Real>
-        <Real Name="Epot LJ14">-0.38738008371883476</Real>
-        <Real Name="dVdlCoul ">0.33402780694852929</Real>
-        <Real Name="dVdlVdw ">0.79497818749041516</Real>
-        <Sequence Name="Forces">
-          <Int Name="Length">3</Int>
-          <Vector>
-            <Real Name="X">0.77157606087074149</Real>
-            <Real Name="Y">1.5431521217414814</Real>
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-        </Sequence>
-        <Shift-Forces Name="Shift-forces">
-          <Vector Name="Central">
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-            <Real Name="Z">-2.3147281826122228</Real>
-          </Vector>
-        </Shift-Forces>
+        <Sofcore Name="beutler">
+          <Real Name="Epot Coulomb14">-0.16595391778969223</Real>
+          <Real Name="Epot LJ14">-0.38738008371883476</Real>
+          <Real Name="dVdlCoul ">0.33402780694852929</Real>
+          <Real Name="dVdlVdw ">0.79497818749041516</Real>
+          <Sequence Name="Forces">
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+            <Vector>
+              <Real Name="X">0.77157606087074149</Real>
+              <Real Name="Y">1.5431521217414814</Real>
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+            <Vector>
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+              <Real Name="Z">-3.6034949125024953</Real>
+            </Vector>
+          </Sequence>
+          <Shift-Forces Name="Shift-forces">
+            <Vector Name="Central">
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+              <Real Name="Y">-1.5431521217414814</Real>
+              <Real Name="Z">-2.3147281826122228</Real>
+            </Vector>
+          </Shift-Forces>
+        </Sofcore>
+        <Sofcore Name="gapsys">
+          <Real Name="Epot Coulomb14">-0.16703827619523909</Real>
+          <Real Name="Epot LJ14">-0.39769566147710511</Real>
+          <Real Name="dVdlCoul ">0.33407655239047818</Real>
+          <Real Name="dVdlVdw ">0.79539132295421022</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">0.80444798369610893</Real>
+              <Real Name="Y">1.6088959673922161</Real>
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+            </Vector>
+            <Vector>
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+            </Vector>
+          </Sequence>
+          <Shift-Forces Name="Shift-forces">
+            <Vector Name="Central">
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+              <Real Name="Y">-1.6088959673922161</Real>
+              <Real Name="Z">-2.4133439510883252</Real>
+            </Vector>
+          </Shift-Forces>
+        </Sofcore>
        </Lambda>
        <Lambda Name="1">
-        <Real Name="Epot Coulomb14">0</Real>
-        <Real Name="Epot LJ14">0</Real>
-        <Real Name="dVdlCoul ">0.32983398364534788</Real>
-        <Real Name="dVdlVdw ">0.75495162409282812</Real>
-        <Sequence Name="Forces">
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-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-        </Shift-Forces>
+        <Sofcore Name="beutler">
+          <Real Name="Epot Coulomb14">0</Real>
+          <Real Name="Epot LJ14">0</Real>
+          <Real Name="dVdlCoul ">0.32983398364534788</Real>
+          <Real Name="dVdlVdw ">0.75495162409282812</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
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+              <Real Name="Y">0</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>
+        </Sofcore>
+        <Sofcore Name="gapsys">
+          <Real Name="Epot Coulomb14">0</Real>
+          <Real Name="Epot LJ14">0</Real>
+          <Real Name="dVdlCoul ">0.33407654503379003</Real>
+          <Real Name="dVdlVdw ">0.79539132295421022</Real>
+          <Sequence Name="Forces">
+            <Int Name="Length">3</Int>
+            <Vector>
+              <Real Name="X">0</Real>
+              <Real Name="Y">0</Real>
+              <Real Name="Z">0</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0</Real>
+              <Real Name="Y">0</Real>
+              <Real Name="Z">0</Real>
+            </Vector>
+            <Vector>
+              <Real Name="X">0</Real>
+              <Real Name="Y">0</Real>
+              <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>
+        </Sofcore>
        </Lambda>
      </FEP>
    </FunctionType>
author	Sebastian Kehl <sebastian.kehl@mpcdf.mpg.de>
	Fri, 8 Oct 2021 15:26:07 +0000 (15:26 +0000)
committer	Joe Jordan <ejjordan12@gmail.com>
	Fri, 8 Oct 2021 15:26:07 +0000 (15:26 +0000)
src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp		patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_36.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_37.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_38.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_39.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_40.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_41.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_42.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_43.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_44.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_45.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_46.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_47.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_48.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_49.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_50.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_51.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_52.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_53.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_54.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_55.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_56.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_57.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_58.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_59.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_60.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_61.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_62.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_63.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_64.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_65.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_66.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_67.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_68.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_69.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_70.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_71.xml	[new file with mode: 0644]	patch \| blob
src/gromacs/listed_forces/tests/pairs.cpp		patch \| blob \| history
src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_0.xml		patch \| blob \| history
src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_1.xml		patch \| blob \| history
src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.xml		patch \| blob \| history