Tests for listed force potentials.

Make-over of previous bondedtests and update of code
to test everything.

TODO:
- Tests for restraints and polarization.

Part of #2795

Change-Id: I15e4e5053fb0d1dd5968614bd06f899f0d28dc3a

diff --git a/src/gromacs/listed_forces/tests/bonded.cpp b/src/gromacs/listed_forces/tests/bonded.cpp
index 11541a522bf05206f7eac9225edb752a03f1a31d..55657e698b7f44be014b7733e8af5cf800ec2cc1 100644 (file)
--- a/src/gromacs/listed_forces/tests/bonded.cpp
+++ b/src/gromacs/listed_forces/tests/bonded.cpp
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2016,2017,2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -46,6 +46,7 @@
 #include <cmath>
 
 #include <memory>
+#include <unordered_map>
 
 #include <gtest/gtest.h>
 
@@ -95,166 +96,473 @@ void checkOutput(test::TestReferenceChecker *checker,
     checker->checkReal(output.energy, "Epot ");
     // Should still be zero if not doing FEP, so may as well test it.
     checker->checkReal(output.dvdlambda, "dVdlambda ");
-    // TODO This is pretty inefficient, perhaps we should just check
-    // whether the central box fields have their values.
-    checker->checkSequence(std::begin(output.fshift), std::end(output.fshift), "ShiftForces");
+    checker->checkVector(output.fshift[CENTRAL], "Central shift forces");
     checker->checkSequence(std::begin(output.f), std::end(output.f), "Forces");
 }
 
-class BondedTest : public ::testing::TestWithParam<std::tuple<std::vector<gmx::RVec>, int> >
+/*! \brief Input structure for listed forces tests
+ */
+struct iListInput
+{
+    public:
+        //! Function type
+        int       ftype = -1;
+        //! Tolerance for float evaluation
+        float     ftoler = 1e-6;
+        //! Tolerance for double evaluation
+        double    dtoler = 1e-8;
+        //! Do free energy perturbation?
+        bool      fep = false;
+        //! Interaction parameters
+        t_iparams iparams = {{ 0 }};
+
+        //! Constructor
+        iListInput() {}
+
+        /*! \brief Constructor with tolerance
+         *
+         * \param[in] ftol Single precision tolerance
+         * \param[in] dtol Double precision tolerance
+         */
+        iListInput(float ftol, double dtol)
+        {
+            ftoler = ftol;
+            dtoler = dtol;
+        }
+        /*! \brief Set parameters for harmonic potential
+         *
+         * Free energy perturbation is turned on when A
+         * and B parameters are different.
+         * \param[in] ft  Function type
+         * \param[in] rA  Equilibrium value A
+         * \param[in] krA Force constant A
+         * \param[in] rB  Equilibrium value B
+         * \param[in] krB Force constant B
+         * \return The structure itself.
+         */
+        iListInput setHarmonic(int ft, real rA, real krA, real rB, real krB)
+        {
+            iparams.harmonic.rA  = rA;
+            iparams.harmonic.rB  = rB;
+            iparams.harmonic.krA = krA;
+            iparams.harmonic.krB = krB;
+            ftype                = ft;
+            fep                  = (rA != rB || krA != krB);
+            return *this;
+        }
+        /*! \brief Set parameters for harmonic potential
+         *
+         * \param[in] ft  Function type
+         * \param[in] rA  Equilibrium value
+         * \param[in] krA Force constant
+         * \return The structure itself.
+         */
+        iListInput setHarmonic(int ft, real rA, real krA)
+        {
+            return setHarmonic(ft, rA, krA, rA, krA);
+        }
+        /*! \brief Set parameters for cubic potential
+         *
+         * \param[in] b0   Equilibrium bond length
+         * \param[in] kb   Harmonic force constant
+         * \param[in] kcub Cubic force constant
+         * \return The structure itself.
+         */
+        iListInput setCubic(real b0, real kb, real kcub)
+        {
+            ftype              = F_CUBICBONDS;
+            iparams.cubic.b0   = b0;
+            iparams.cubic.kb   = kb;
+            iparams.cubic.kcub = kcub;
+            return *this;
+        }
+        /*! \brief Set parameters for morse potential
+         *
+         * Free energy perturbation is turned on when A
+         * and B parameters are different.
+         * \param[in] b0A   Equilibrium value A
+         * \param[in] cbA   Force constant A
+         * \param[in] betaA Steepness parameter A
+         * \param[in] b0B   Equilibrium value B
+         * \param[in] cbB   Force constant B
+         * \param[in] betaB Steepness parameter B
+         * \return The structure itself.
+         */
+        iListInput setMorse(real b0A, real cbA, real betaA, real b0B, real cbB, real betaB)
+        {
+            ftype               = F_MORSE;
+            iparams.morse.b0A   = b0A;
+            iparams.morse.cbA   = cbA;
+            iparams.morse.betaA = betaA;
+            iparams.morse.b0B   = b0B;
+            iparams.morse.cbB   = cbB;
+            iparams.morse.betaB = betaB;
+            fep                 = (b0A != b0B || cbA != cbB || betaA != betaB);
+            return *this;
+        }
+        /*! \brief Set parameters for morse potential
+         *
+         * \param[in] b0A   Equilibrium value
+         * \param[in] cbA   Force constant
+         * \param[in] betaA Steepness parameter
+         * \return The structure itself.
+         */
+        iListInput setMorse(real b0A, real cbA, real betaA)
+        {
+            return setMorse(b0A, cbA, betaA, b0A, cbA, betaA);
+        }
+        /*! \brief Set parameters for fene potential
+         *
+         * \param[in] bm Equilibrium bond length
+         * \param[in] kb Force constant
+         * \return The structure itself.
+         */
+        iListInput setFene(real bm, real kb)
+        {
+            ftype           = F_FENEBONDS;
+            iparams.fene.bm = bm;
+            iparams.fene.kb = kb;
+            return *this;
+        }
+        /*! \brief Set parameters for linear angle potential
+         *
+         * Free energy perturbation is turned on when A
+         * and B parameters are different.
+         * \param[in] klinA Force constant A
+         * \param[in] aA    The position of the central atom A
+         * \param[in] klinB Force constant B
+         * \param[in] aB    The position of the central atom B
+         * \return The structure itself.
+         */
+        iListInput setLinearAngle(real klinA, real aA, real klinB, real aB)
+        {
+            ftype                  = F_LINEAR_ANGLES;
+            iparams.linangle.klinA = klinA;
+            iparams.linangle.aA    = aA;
+            iparams.linangle.klinB = klinB;
+            iparams.linangle.aB    = aB;
+            fep                    = (klinA != klinB || aA != aB);
+            return *this;
+        }
+        /*! \brief Set parameters for linear angle potential
+         *
+         * \param[in] klinA Force constant
+         * \param[in] aA    The position of the central atom
+         * \return The structure itself.
+         */
+        iListInput setLinearAngle(real klinA, real aA)
+        {
+            return setLinearAngle(klinA, aA, klinA, aA);
+        }
+        /*! \brief Set parameters for Urey Bradley potential
+         *
+         * Free energy perturbation is turned on when A
+         * and B parameters are different.
+         * \param[in] thetaA  Equilibrium angle A
+         * \param[in] kthetaA Force constant A
+         * \param[in] r13A    The distance between i and k atoms A
+         * \param[in] kUBA    The force constant for 1-3 distance A
+         * \param[in] thetaB  Equilibrium angle B
+         * \param[in] kthetaB Force constant B
+         * \param[in] r13B    The distance between i and k atoms B
+         * \param[in] kUBB    The force constant for 1-3 distance B
+         * \return The structure itself.
+         */
+        iListInput setUreyBradley(real thetaA, real kthetaA, real r13A, real kUBA,
+                                  real thetaB, real kthetaB, real r13B, real kUBB)
+        {
+            ftype               = F_UREY_BRADLEY;
+            iparams.u_b.thetaA  = thetaA;
+            iparams.u_b.kthetaA = kthetaA;
+            iparams.u_b.r13A    = r13A;
+            iparams.u_b.kUBA    = kUBA;
+            iparams.u_b.thetaB  =  thetaB;
+            iparams.u_b.kthetaB = kthetaB;
+            iparams.u_b.r13B    = r13B;
+            iparams.u_b.kUBB    = kUBB;
+            fep                 = (thetaA != thetaB || kthetaA != kthetaB || r13A != r13B || kUBA != kUBB);
+            return *this;
+        }
+        /*! \brief Set parameters for Urey Bradley potential
+         *
+         * \param[in] thetaA  Equilibrium angle
+         * \param[in] kthetaA Force constant
+         * \param[in] r13A    The distance between i and k atoms
+         * \param[in] kUBA    The force constant for 1-3 distance
+         * \return The structure itself.
+         */
+        iListInput setUreyBradley(real thetaA, real kthetaA, real r13A, real kUBA)
+        {
+            return setUreyBradley(thetaA, kthetaA, r13A,  kUBA,
+                                  thetaA, kthetaA, r13A,  kUBA);
+        }
+        /*! \brief Set parameters for Cross Bond Bonds potential
+         *
+         * \param[in] r1e  First bond length i-j
+         * \param[in] r2e  Second bond length i-k
+         * \param[in] krr  The force constant
+         * \return The structure itself.
+         */
+        iListInput setCrossBondBonds(real r1e, real r2e, real krr)
+        {
+            ftype                = F_CROSS_BOND_BONDS;
+            iparams.cross_bb.r1e = r1e;
+            iparams.cross_bb.r2e = r2e;
+            iparams.cross_bb.krr = krr;
+            return *this;
+        }
+        /*! \brief Set parameters for Cross Bond Angles potential
+         *
+         * \param[in] r1e  First bond length i-j
+         * \param[in] r2e  Second bond length j-k
+         * \param[in] r3e  Third bond length i-k
+         * \param[in] krt  The force constant
+         * \return The structure itself.
+         */
+        iListInput setCrossBondAngles(real r1e, real r2e, real r3e, real krt)
+        {
+            ftype                = F_CROSS_BOND_ANGLES;
+            iparams.cross_ba.r1e = r1e;
+            iparams.cross_ba.r2e = r2e;
+            iparams.cross_ba.r3e = r3e;
+            iparams.cross_ba.krt = krt;
+            return *this;
+        }
+        /*! \brief Set parameters for Quartic Angles potential
+         *
+         * \param[in] theta Angle
+         * \param[in] c     Array of parameters
+         * \return The structure itself.
+         */
+        iListInput setQuarticAngles(real theta, const real c[5])
+        {
+            ftype                = F_QUARTIC_ANGLES;
+            iparams.qangle.theta = theta;
+            iparams.qangle.c[0]  = c[0];
+            iparams.qangle.c[1]  = c[1];
+            iparams.qangle.c[2]  = c[2];
+            iparams.qangle.c[3]  = c[3];
+            iparams.qangle.c[4]  = c[4];
+            return *this;
+        }
+        /*! \brief Set parameters for proper dihedrals potential
+         *
+         * Free energy perturbation is turned on when A
+         * and B parameters are different.
+         * \param[in] phiA Dihedral angle A
+         * \param[in] cpA  Force constant A
+         * \param[in] mult Multiplicity of the angle
+         * \param[in] phiB Dihedral angle B
+         * \param[in] cpB  Force constant B
+         * \return The structure itself.
+         */
+        iListInput setProperDihedrals(real phiA, real cpA, int mult, real phiB, real cpB)
+        {
+            ftype              = F_PDIHS;
+            iparams.pdihs.phiA = phiA;
+            iparams.pdihs.cpA  = cpA;
+            iparams.pdihs.phiB = phiB;
+            iparams.pdihs.cpB  = cpB;
+            iparams.pdihs.mult = mult;
+            fep                = (phiA != phiB || cpA != cpB);
+            return *this;
+        }
+        /*! \brief Set parameters for proper dihedrals potential
+         *
+         * \param[in] phiA Dihedral angle
+         * \param[in] cpA  Force constant
+         * \param[in] mult Multiplicity of the angle
+         * \return The structure itself.
+         */
+        iListInput setProperDihedrals(real phiA, real cpA, int mult)
+        {
+            return setProperDihedrals(phiA, cpA, mult, phiA, cpA);
+        }
+        /*! \brief Set parameters for Ryckaert-Bellemans dihedrals potential
+         *
+         * Free energy perturbation is turned on when A
+         * and B parameters are different.
+         * \param[in] rbcA Force constants A
+         * \param[in] rbcB Force constants B
+         * \return The structure itself.
+         */
+        iListInput setRbDihedrals(const real rbcA[NR_RBDIHS], const real rbcB[NR_RBDIHS])
+        {
+            ftype = F_RBDIHS;
+            fep   = false;
+            for (int i = 0; i < NR_RBDIHS; i++)
+            {
+                iparams.rbdihs.rbcA[i] = rbcA[i];
+                iparams.rbdihs.rbcB[i] = rbcB[i];
+                fep                    = fep || (rbcA[i] != rbcB[i]);
+            }
+            return *this;
+        }
+        /*! \brief Set parameters for Ryckaert-Bellemans dihedrals potential
+         *
+         * \param[in] rbc Force constants
+         * \return The structure itself.
+         */
+        iListInput setRbDihedrals(const real rbc[NR_RBDIHS])
+        {
+            return setRbDihedrals(rbc, rbc);
+        }
+};
+
+/*! \brief Utility to fill iatoms struct
+ *
+ * \param[in]  ftype  Function type
+ * \param[out] iatoms Pointer to iatoms struct
+ */
+void fillIatoms(int ftype, std::vector<t_iatom> *iatoms)
+{
+    std::unordered_map<int, std::vector<int> > ia =
+    { { 2, { 0, 0, 1, 0, 1, 2, 0, 2, 3 } },
+      { 3, { 0, 0, 1, 2, 0, 1, 2, 3 } },
+      { 4, { 0, 0, 1, 2, 3 } }};
+    EXPECT_TRUE(ftype >= 0 && ftype < F_NRE);
+    int nral = interaction_function[ftype].nratoms;
+    for (auto &i : ia[nral])
+    {
+        iatoms->push_back(i);
+    }
+}
+
+class ListedForcesTest : public ::testing::TestWithParam<std::tuple<iListInput, std::vector<gmx::RVec>, int> >
 {
     protected:
         matrix                     box_;
         t_pbc                      pbc_;
         std::vector<gmx::RVec>     x_;
         int                        epbc_;
+        iListInput                 input_;
         test::TestReferenceData    refData_;
         test::TestReferenceChecker checker_;
-        BondedTest( ) :
+        ListedForcesTest( ) :
             checker_(refData_.rootChecker())
         {
-            // We need quite specific tolerances here since angle functions
-            // etc. are not very precise and reproducible.
-            test::FloatingPointTolerance tolerance(test::FloatingPointTolerance(1.0e-4, 2.0e-7,
-                                                                                1.0e-6, 1.0e-12,
-                                                                                1000000000, 10000, false));
-            checker_.setDefaultTolerance(tolerance);
-            x_ = std::get<0>(GetParam());
+            input_ = std::get<0>(GetParam());
+            x_     = std::get<1>(GetParam());
+            epbc_  = std::get<2>(GetParam());
             clear_mat(box_);
             box_[0][0] = box_[1][1] = box_[2][2] = 1.5;
-            epbc_      = std::get<1>(GetParam());
             set_pbc(&pbc_, epbc_, box_);
-        }
 
-        void testBondAngle()
-        {
-            rvec  r_ij, r_kj;
-            real  cosine_angle, angle;
-            int   t1, t2;
-
-            angle = bond_angle(x_[0], x_[1], x_[2], &pbc_,
-                               r_ij, r_kj, &cosine_angle,
-                               &t1, &t2);
-            checker_.checkReal(angle, "angle");
-            checker_.checkReal(cosine_angle, "cosine_angle");
-            checker_.checkInteger(t1, "t1");
-            checker_.checkInteger(t2, "t2");
-        }
-
-        void testDihedralAngle()
-        {
-            rvec  r_ij, r_kj, r_kl, m, n;
-            real  angle;
-            int   t1, t2, t3;
-
-            angle = dih_angle(x_[0], x_[1], x_[2], x_[3], &pbc_,
-                              r_ij, r_kj, r_kl, m, n,
-                              &t1, &t2, &t3);
-
-            checker_.checkReal(angle, "angle");
-            checker_.checkInteger(t1, "t1");
-            checker_.checkInteger(t2, "t2");
-            checker_.checkInteger(t3, "t3");
+            // We need quite specific tolerances here since angle functions
+            // etc. are not very precise and reproducible.
+            test::FloatingPointTolerance tolerance(test::FloatingPointTolerance(input_.ftoler, 1.0e-6,
+                                                                                input_.dtoler, 1.0e-12,
+                                                                                10000, 100, false));
+            checker_.setDefaultTolerance(tolerance);
         }
-        void testIfunc(test::TestReferenceChecker *checker,
-                       const int                   ftype,
-                       const std::vector<t_iatom> &iatoms,
-                       const t_iparams            &iparams,
-                       const real                  lambda)
+        void testOneIfunc(test::TestReferenceChecker *checker,
+                          const std::vector<t_iatom> &iatoms,
+                          const real                  lambda)
         {
             SCOPED_TRACE(std::string("Testing PBC ") + epbc_names[epbc_]);
-
-            int                           ddgatindex = 0;
-            OutputQuantities              output;
-            output.energy = bondedFunction(ftype)(iatoms.size(),
-                                                  iatoms.data(),
-                                                  &iparams,
-                                                  as_rvec_array(x_.data()),
-                                                  output.f, output.fshift,
-                                                  &pbc_,
-                                                  /* const struct t_graph *g */ nullptr,
-                                                  lambda, &output.dvdlambda,
-                                                  /* const struct t_mdatoms *md */ nullptr,
-                                                  /* struct t_fcdata *fcd */ nullptr,
-                                                  &ddgatindex);
+            std::vector<int> ddgatindex = { 0, 1, 2, 3 };
+            OutputQuantities output;
+            output.energy = bondedFunction(input_.ftype) (iatoms.size(),
+                                                          iatoms.data(),
+                                                          &input_.iparams,
+                                                          as_rvec_array(x_.data()),
+                                                          output.f, output.fshift,
+                                                          &pbc_,
+                                                          /* const struct t_graph *g */ nullptr,
+                                                          lambda, &output.dvdlambda,
+                                                          /* const struct t_mdatoms *md */ nullptr,
+                                                          /* struct t_fcdata *fcd */ nullptr,
+                                                          ddgatindex.data());
+            // Internal consistency test of both test input
+            // and bonded functions.
+            EXPECT_TRUE((input_.fep || (output.dvdlambda == 0.0)));
             checkOutput(checker, output);
         }
+        void testIfunc()
+        {
+            test::TestReferenceChecker thisChecker =
+                checker_.checkCompound("FunctionType",
+                                       interaction_function[input_.ftype].name).checkCompound("FEP", (input_.fep ? "Yes" : "No"));
+            std::vector<t_iatom> iatoms;
+            fillIatoms(input_.ftype, &iatoms);
+            if (input_.fep)
+            {
+                const int numLambdas = 3;
+                for (int i = 0; i < numLambdas; ++i)
+                {
+                    const real lambda       = i / (numLambdas - 1.0);
+                    auto       valueChecker = thisChecker.checkCompound("Lambda", toString(lambda));
+                    testOneIfunc(&valueChecker, iatoms, lambda);
+                }
+            }
+            else
+            {
+                testOneIfunc(&thisChecker, iatoms, 0.0);
+            }
+        }
 };
 
-TEST_P (BondedTest, BondAngle)
+TEST_P (ListedForcesTest, Ifunc)
 {
-    testBondAngle();
+    testIfunc();
 }
 
-TEST_P (BondedTest, DihedralAngle)
+//! Function types for testing bonds. Add new terms at the end.
+std::vector<iListInput> c_InputBonds =
 {
-    testDihedralAngle();
-}
+    { iListInput().setHarmonic(F_BONDS, 0.15, 500.0) },
+    { iListInput(2e-6f, 1e-8).setHarmonic(F_BONDS, 0.15, 500.0, 0.17, 400.0) },
+    { iListInput(1e-4f, 1e-8).setHarmonic(F_G96BONDS, 0.15, 50.0) },
+    { iListInput().setHarmonic(F_G96BONDS, 0.15, 50.0, 0.17, 40.0) },
+    { iListInput().setCubic(0.16, 50.0, 2.0) },
+    { iListInput(2e-6f, 1e-8).setMorse(0.15, 50.0, 2.0, 0.17, 40.0, 1.6) },
+    { iListInput(2e-6f, 1e-8).setMorse(0.15, 30.0, 2.7) },
+    { iListInput().setFene(0.4, 5.0) }
+};
 
-TEST_P (BondedTest, IfuncBonds)
-{
-    std::vector<t_iatom> iatoms = { 0, 0, 1, 0, 1, 2, 0, 2, 3 };
-    t_iparams            iparams;
-    iparams.harmonic.rA  = iparams.harmonic.rB  = 0.8;
-    iparams.harmonic.krA = iparams.harmonic.krB = 50.0;
-    const real lambda = 0.0;
-    testIfunc(&checker_, F_BONDS, iatoms, iparams, lambda);
-}
+//! Constants for Quartic Angles
+const real cQuarticAngles[5] = { 1.1, 2.3, 4.6, 7.8, 9.2 };
 
-TEST_P (BondedTest, IfuncAngles)
+//! Function types for testing angles. Add new terms at the end.
+std::vector<iListInput> c_InputAngles =
 {
-    std::vector<t_iatom> iatoms = { 0, 0, 1, 2, 0, 1, 2, 3 };
-    t_iparams            iparams;
-    real                 k = 50.0;
-    iparams.harmonic.rA  = iparams.harmonic.rB  = 100.0;
-    iparams.harmonic.krA = iparams.harmonic.krB = k;
-    const real lambda = 0.0;
-    testIfunc(&checker_, F_ANGLES, iatoms, iparams, lambda);
-}
+    { iListInput(1e-3, 1e-8).setHarmonic(F_ANGLES, 100.0, 50.0) },
+    { iListInput(1e-3, 1e-8).setHarmonic(F_ANGLES, 100.15, 50.0, 95.0, 30.0) },
+    { iListInput(8e-3, 1e-8).setHarmonic(F_G96ANGLES, 100.0, 50.0) },
+    { iListInput(8e-3, 1e-8).setHarmonic(F_G96ANGLES, 100.0, 50.0, 95.0, 30.0) },
+    { iListInput().setLinearAngle(50.0, 0.4) },
+    { iListInput().setLinearAngle(50.0, 0.4, 40.0, 0.6) },
+    { iListInput(2e-6, 1e-8).setCrossBondBonds(0.8, 0.7, 45.0) },
+    { iListInput(2e-6, 1e-8).setCrossBondAngles(0.8, 0.7, 0.3, 45.0) },
+    { iListInput(8e-3, 1e-8).setUreyBradley(950.0, 46.0, 0.3, 5.0) },
+    { iListInput(8e-3, 1e-8).setUreyBradley(100.0, 45.0, 0.3, 5.0, 90.0, 47.0, 0.32, 7.0) },
+    { iListInput(7e-4, 1e-8).setQuarticAngles(87.0, cQuarticAngles ) }
+};
 
-TEST_P (BondedTest, IfuncProperDihedrals)
-{
-    std::vector<t_iatom> iatoms = { 0, 0, 1, 2, 3 };
-    t_iparams            iparams;
-    iparams.pdihs.phiA = iparams.pdihs.phiB = -100.0;
-    iparams.pdihs.cpA  = iparams.pdihs.cpB  = 10.0;
-    iparams.pdihs.mult = 1;
-    const real lambda = 0.0;
-    testIfunc(&checker_, F_PDIHS, iatoms, iparams, lambda);
-}
+//! Constants for Ryckaert-Bellemans A
+const real rbcA[NR_RBDIHS] = { -5.35, 13.6, 8.4, -16.7, 0.3, 12.4 };
 
-TEST_P (BondedTest, IfuncImproperDihedrals)
-{
-    std::vector<t_iatom> iatoms = { 0, 0, 1, 2, 3 };
-    t_iparams            iparams;
-    iparams.harmonic.rA  = iparams.harmonic.rB  = 0.0;
-    iparams.harmonic.krA = iparams.harmonic.krB = 5.0;
-    const real lambda = 0.0;
-    testIfunc(&checker_, F_IDIHS, iatoms, iparams, lambda);
-}
+//! Constants for Ryckaert-Bellemans B
+const real rbcB[NR_RBDIHS] = { -6.35, 12.6, 8.1, -10.7, 0.9, 15.4 };
 
-TEST_P (BondedTest, IfuncImproperDihedralsFEP)
-{
-    std::vector<t_iatom> iatoms = { 0, 0, 1, 2, 3 };
-    t_iparams            iparams;
-    iparams.harmonic.rA  = iparams.harmonic.rB  = 0.0;
-    iparams.harmonic.krA = iparams.harmonic.krB = 5.0;
-    iparams.harmonic.rB  = 35.5;
-    iparams.harmonic.krB = 10.0;
+//! Constants for Ryckaert-Bellemans without FEP
+const real rbc[NR_RBDIHS] = { -7.35, 13.6, 8.4, -16.7, 1.3, 12.4 };
 
-    const int numLambdas = 3;
-    for (int i = 0; i < numLambdas; ++i)
-    {
-        const real lambda       = i / (numLambdas - 1.0);
-        auto       valueChecker = checker_.checkCompound("Lambda", toString(lambda));
-        testIfunc(&valueChecker, F_IDIHS, iatoms, iparams, lambda);
-    }
-}
+//! Function types for testing dihedrals. Add new terms at the end.
+std::vector<iListInput> c_InputDihs =
+{
+    { iListInput(1e-4, 1e-8).setProperDihedrals(-100.0, 10.0, 2, -80.0, 20.0) },
+    { iListInput(1e-4, 1e-8).setProperDihedrals(-105.0, 15.0, 2) },
+    { iListInput(2e-4, 1e-8).setHarmonic(F_IDIHS, 100.0, 50.0) },
+    { iListInput(2e-4, 1e-8).setHarmonic(F_IDIHS, 100.15, 50.0, 95.0, 30.0) },
+    { iListInput(3e-4, 1e-8).setRbDihedrals(rbcA, rbcB) },
+    { iListInput(3e-4, 1e-8).setRbDihedrals(rbc) }
+};
 
 //! Coordinates for testing
 std::vector<std::vector<gmx::RVec> > c_coordinatesForTests =
 {
-    {{  0.0, 0.0, 0.0 }, { 0.0, 0.0, 1.0 }, { 0.0, 1.0, 1.0 }, { 1.0, 1.0, 1.0 }},
+    {{  0.0, 0.0, 0.0 }, { 0.0, 0.0, 0.2 }, { 0.005, 0.0, 0.1 }, { -0.001, 0.1, 0.0 }},
     {{  0.5, 0.0, 0.0 }, { 0.5, 0.0, 0.15 }, { 0.5, 0.07, 0.22 }, { 0.5, 0.18, 0.22 }},
     {{ -0.1143, -0.0282, 0.0 }, { 0.0, 0.0434, 0.0 }, { 0.1185, -0.0138, 0.0 }, { -0.0195, 0.1498, 0.0 }}
 };
@@ -262,7 +570,12 @@ std::vector<std::vector<gmx::RVec> > c_coordinatesForTests =
 //! PBC values for testing
 std::vector<int> c_pbcForTests = { epbcNONE, epbcXY, epbcXYZ };
 
-INSTANTIATE_TEST_CASE_P(ForPbcValues, BondedTest, ::testing::Combine(::testing::ValuesIn(c_coordinatesForTests), ::testing::ValuesIn(c_pbcForTests)));
+INSTANTIATE_TEST_CASE_P(Bond, ListedForcesTest, ::testing::Combine(::testing::ValuesIn(c_InputBonds), ::testing::ValuesIn(c_coordinatesForTests), ::testing::ValuesIn(c_pbcForTests)));
+
+INSTANTIATE_TEST_CASE_P(Angle, ListedForcesTest, ::testing::Combine(::testing::ValuesIn(c_InputAngles), ::testing::ValuesIn(c_coordinatesForTests), ::testing::ValuesIn(c_pbcForTests)));
+
+INSTANTIATE_TEST_CASE_P(Dihedral, ListedForcesTest, ::testing::Combine(::testing::ValuesIn(c_InputDihs), ::testing::ValuesIn(c_coordinatesForTests), ::testing::ValuesIn(c_pbcForTests)));
+
 }  // namespace
 
 }  // namespace gmx

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_0.xml
new file mode 100644 (file)
index 0000000..c7aa0c1
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_0.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="ANGLES">
+    <FEP Name="No">
+      <Real Name="Epot ">81.030065901054726</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
+        <Real Name="X">0</Real>
+        <Real Name="Y">2.8421709430404007e-14</Real>
+        <Real Name="Z">0</Real>
+      </Vector>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">-423.84271406807136</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">1.8189894035458565e-12</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">-454.7214008888605</Real>
+          <Real Name="Y">300.68270098347142</Real>
+          <Real Name="Z">-43.928205747858783</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">902.57551052358963</Real>
+          <Real Name="Y">-450.30370960820733</Real>
+          <Real Name="Z">-107.13348661087852</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">-24.011395566657725</Real>
+          <Real Name="Y">149.62100862473594</Real>
+          <Real Name="Z">151.06169235873548</Real>
+        </Vector>
+      </Sequence>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_1.xml
new file mode 100644 (file)
index 0000000..c7aa0c1
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_1.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="ANGLES">
+    <FEP Name="No">
+      <Real Name="Epot ">81.030065901054726</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
+        <Real Name="X">0</Real>
+        <Real Name="Y">2.8421709430404007e-14</Real>
+        <Real Name="Z">0</Real>
+      </Vector>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">-423.84271406807136</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">1.8189894035458565e-12</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">-454.7214008888605</Real>
+          <Real Name="Y">300.68270098347142</Real>
+          <Real Name="Z">-43.928205747858783</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">902.57551052358963</Real>
+          <Real Name="Y">-450.30370960820733</Real>
+          <Real Name="Z">-107.13348661087852</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">-24.011395566657725</Real>
+          <Real Name="Y">149.62100862473594</Real>
+          <Real Name="Z">151.06169235873548</Real>
+        </Vector>
+      </Sequence>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_10.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_10.xml
new file mode 100644 (file)
index 0000000..30e4db1
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_10.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="ANGLES">
+    <FEP Name="Yes">
+      <Lambda Name="0">
+        <Real Name="Epot ">81.173041011634211</Real>
+        <Real Name="dVdlambda ">-37.38979438238858</Real>
+        <Vector Name="Central shift forces">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">-424.49721253756923</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">-1.8189894035458565e-12</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-455.23004160011573</Real>
+            <Real Name="Y">299.38315634446275</Real>
+            <Real Name="Z">-43.98636270688695</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">903.63487293141327</Real>
+            <Real Name="Y">-448.35750595288226</Real>
+            <Real Name="Z">-106.42244402915446</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-23.907618793728311</Real>
+            <Real Name="Y">148.97434960841952</Real>
+            <Real Name="Z">150.40880673604323</Real>
+          </Vector>
+        </Sequence>
+      </Lambda>
+      <Lambda Name="0.5">
+        <Real Name="Epot ">63.050993773376348</Real>
+        <Real Name="dVdlambda ">-35.138790648224372</Real>
+        <Vector Name="Central shift forces">
+          <Real Name="X">0</Real>
+          <Real Name="Y">2.8421709430404007e-14</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">-330.60932438228514</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-357.19870084552383</Real>
+            <Real Name="Y">257.35360478462218</Real>
+            <Real Name="Z">-34.39040126139389</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">708.35932127768899</Real>
+            <Real Name="Y">-385.41386829543683</Real>
+            <Real Name="Z">-94.902940012413609</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-20.551296049879987</Real>
+            <Real Name="Y">128.06026351081468</Real>
+            <Real Name="Z">129.2933412738075</Real>
+          </Vector>
+        </Sequence>
+      </Lambda>
+      <Lambda Name="1">
+        <Real Name="Epot ">45.993854285828377</Real>
+        <Real Name="dVdlambda ">-33.130163379548947</Real>
+        <Vector Name="Central shift forces">
+          <Real Name="X">3.5527136788005009e-15</Real>
+          <Real Name="Y">2.8421709430404007e-14</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">-241.2156590508861</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">-9.0949470177292824e-13</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-262.6600263082164</Real>
+            <Real Name="Y">206.40051337025571</Real>
+            <Real Name="Z">-25.19378426795538</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">520.35805815768549</Real>
+            <Real Name="Y">-309.10629887142602</Real>
+            <Real Name="Z">-78.50094360112908</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-16.482372798583008</Real>
+            <Real Name="Y">102.70578550117034</Real>
+            <Real Name="Z">103.69472786908537</Real>
+          </Vector>
+        </Sequence>
+      </Lambda>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_11.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_11.xml
new file mode 100644 (file)
index 0000000..30e4db1
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_11.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="ANGLES">
+    <FEP Name="Yes">
+      <Lambda Name="0">
+        <Real Name="Epot ">81.173041011634211</Real>
+        <Real Name="dVdlambda ">-37.38979438238858</Real>
+        <Vector Name="Central shift forces">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">-424.49721253756923</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">-1.8189894035458565e-12</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-455.23004160011573</Real>
+            <Real Name="Y">299.38315634446275</Real>
+            <Real Name="Z">-43.98636270688695</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">903.63487293141327</Real>
+            <Real Name="Y">-448.35750595288226</Real>
+            <Real Name="Z">-106.42244402915446</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-23.907618793728311</Real>
+            <Real Name="Y">148.97434960841952</Real>
+            <Real Name="Z">150.40880673604323</Real>
+          </Vector>
+        </Sequence>
+      </Lambda>
+      <Lambda Name="0.5">
+        <Real Name="Epot ">63.050993773376348</Real>
+        <Real Name="dVdlambda ">-35.138790648224372</Real>
+        <Vector Name="Central shift forces">
+          <Real Name="X">0</Real>
+          <Real Name="Y">2.8421709430404007e-14</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">-330.60932438228514</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-357.19870084552383</Real>
+            <Real Name="Y">257.35360478462218</Real>
+            <Real Name="Z">-34.39040126139389</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">708.35932127768899</Real>
+            <Real Name="Y">-385.41386829543683</Real>
+            <Real Name="Z">-94.902940012413609</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-20.551296049879987</Real>
+            <Real Name="Y">128.06026351081468</Real>
+            <Real Name="Z">129.2933412738075</Real>
+          </Vector>
+        </Sequence>
+      </Lambda>
+      <Lambda Name="1">
+        <Real Name="Epot ">45.993854285828377</Real>
+        <Real Name="dVdlambda ">-33.130163379548947</Real>
+        <Vector Name="Central shift forces">
+          <Real Name="X">3.5527136788005009e-15</Real>
+          <Real Name="Y">2.8421709430404007e-14</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">-241.2156590508861</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">-9.0949470177292824e-13</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-262.6600263082164</Real>
+            <Real Name="Y">206.40051337025571</Real>
+            <Real Name="Z">-25.19378426795538</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">520.35805815768549</Real>
+            <Real Name="Y">-309.10629887142602</Real>
+            <Real Name="Z">-78.50094360112908</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-16.482372798583008</Real>
+            <Real Name="Y">102.70578550117034</Real>
+            <Real Name="Z">103.69472786908537</Real>
+          </Vector>
+        </Sequence>
+      </Lambda>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_12.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_12.xml
new file mode 100644 (file)
index 0000000..c42748f
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_12.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="ANGLES">
+    <FEP Name="Yes">
+      <Lambda Name="0">
+        <Real Name="Epot ">18.498235511145133</Real>
+        <Real Name="dVdlambda ">-1.9320969084811583</Real>
+        <Vector Name="Central shift forces">
+          <Real Name="X">0</Real>
+          <Real Name="Y">-2.8421709430404007e-14</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">202.74908144000796</Real>
+            <Real Name="Z">-2.8421709430404007e-14</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">-202.74908144000807</Real>
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+            <Real Name="Y">8.5265128291212022e-14</Real>
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+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
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+          </Vector>
+        </Sequence>
+      </Lambda>
+      <Lambda Name="0.5">
+        <Real Name="Epot ">17.066259482469789</Real>
+        <Real Name="dVdlambda ">-3.8362032838016598</Real>
+        <Vector Name="Central shift forces">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">174.18385934903407</Real>
+            <Real Name="Z">-5.6843418860808015e-14</Real>
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+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">-174.18385934903424</Real>
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+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">1.9895196601282805e-13</Real>
+            <Real Name="Z">237.52344456686464</Real>
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+            <Real Name="X">0</Real>
+            <Real Name="Y">-2.8421709430404007e-14</Real>
+            <Real Name="Z">-237.52344456686458</Real>
+          </Vector>
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+      </Lambda>
+      <Lambda Name="1">
+        <Real Name="Epot ">14.621636149762006</Real>
+        <Real Name="dVdlambda ">-5.9826861246109555</Real>
+        <Vector Name="Central shift forces">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">139.62634015954637</Real>
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+            <Real Name="X">0</Real>
+            <Real Name="Y">-139.62634015954643</Real>
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+            <Real Name="Y">8.5265128291212022e-14</Real>
+            <Real Name="Z">190.39955476301776</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">-2.8421709430404007e-14</Real>
+            <Real Name="Z">-190.39955476301776</Real>
+          </Vector>
+        </Sequence>
+      </Lambda>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_13.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_13.xml
new file mode 100644 (file)
index 0000000..c42748f
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_13.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_14.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_14.xml
new file mode 100644 (file)
index 0000000..c42748f
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_14.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_15.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_15.xml
new file mode 100644 (file)
index 0000000..6cf2b92
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_15.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_16.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_16.xml
new file mode 100644 (file)
index 0000000..6cf2b92
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_16.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_17.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_17.xml
new file mode 100644 (file)
index 0000000..6cf2b92
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_17.xml
@@ -0,0 +1,104 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_18.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_18.xml
new file mode 100644 (file)
index 0000000..96a9a4d
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_18.xml
@@ -0,0 +1,38 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_19.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_19.xml
new file mode 100644 (file)
index 0000000..96a9a4d
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_19.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_2.xml
new file mode 100644 (file)
index 0000000..c7aa0c1
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_2.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_20.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_20.xml
new file mode 100644 (file)
index 0000000..96a9a4d
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_20.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="G96ANGLES">
+    <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_21.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_21.xml
new file mode 100644 (file)
index 0000000..49d9db7
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_21.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_22.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_22.xml
new file mode 100644 (file)
index 0000000..49d9db7
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_22.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_23.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_23.xml
new file mode 100644 (file)
index 0000000..49d9db7
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_23.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_24.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_24.xml
new file mode 100644 (file)
index 0000000..5fd55d1
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_24.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_25.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_25.xml
new file mode 100644 (file)
index 0000000..5fd55d1
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_25.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_26.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_26.xml
new file mode 100644 (file)
index 0000000..5fd55d1
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_26.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_27.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_27.xml
new file mode 100644 (file)
index 0000000..a77655b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_27.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_28.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_28.xml
new file mode 100644 (file)
index 0000000..a77655b
--- /dev/null
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_29.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_29.xml
new file mode 100644 (file)
index 0000000..a77655b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_29.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_3.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_3.xml
new file mode 100644 (file)
index 0000000..8f130f8
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_3.xml
@@ -0,0 +1,38 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_30.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_30.xml
new file mode 100644 (file)
index 0000000..30e1607
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_30.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_31.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_31.xml
new file mode 100644 (file)
index 0000000..30e1607
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_31.xml
@@ -0,0 +1,104 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_32.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_32.xml
new file mode 100644 (file)
index 0000000..30e1607
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_32.xml
@@ -0,0 +1,104 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_33.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_33.xml
new file mode 100644 (file)
index 0000000..ef90f2e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_33.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_34.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_34.xml
new file mode 100644 (file)
index 0000000..ef90f2e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_34.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_35.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_35.xml
new file mode 100644 (file)
index 0000000..ef90f2e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_35.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_36.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_36.xml
new file mode 100644 (file)
index 0000000..590492c
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_36.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_37.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_37.xml
new file mode 100644 (file)
index 0000000..590492c
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_37.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_38.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_38.xml
new file mode 100644 (file)
index 0000000..590492c
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_38.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_39.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_39.xml
new file mode 100644 (file)
index 0000000..7a76f43
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_39.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_4.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_4.xml
new file mode 100644 (file)
index 0000000..8f130f8
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_4.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="ANGLES">
+    <FEP Name="No">
+      <Real Name="Epot ">18.6578169619359</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
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+        <Real Name="Y">2.8421709430404007e-14</Real>
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+      <Sequence Name="Forces">
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+          <Real Name="X">0</Real>
+          <Real Name="Y">203.62174606600516</Real>
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+          <Real Name="Y">8.5265128291212022e-14</Real>
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+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_40.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_40.xml
new file mode 100644 (file)
index 0000000..7a76f43
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_40.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="LINEAR_ANGLES">
+    <FEP Name="No">
+      <Real Name="Epot ">0.10789999999999998</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
+        <Real Name="X">0</Real>
+        <Real Name="Y">-2.2204460492503131e-16</Real>
+        <Real Name="Z">0</Real>
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+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">0</Real>
+          <Real Name="Y">-0.84000000000000008</Real>
+          <Real Name="Z">0.35999999999999988</Real>
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+        </Vector>
+      </Sequence>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_41.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_41.xml
new file mode 100644 (file)
index 0000000..7a76f43
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_41.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="LINEAR_ANGLES">
+    <FEP Name="No">
+      <Real Name="Epot ">0.10789999999999998</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
+        <Real Name="X">0</Real>
+        <Real Name="Y">-2.2204460492503131e-16</Real>
+        <Real Name="Z">0</Real>
+      </Vector>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">0</Real>
+          <Real Name="Y">-0.84000000000000008</Real>
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+        </Vector>
+      </Sequence>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_42.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_42.xml
new file mode 100644 (file)
index 0000000..18cc889
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_42.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="LINEAR_ANGLES">
+    <FEP Name="No">
+      <Real Name="Epot ">0.90527068999999982</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
+        <Real Name="X">-4.4408920985006262e-16</Real>
+        <Real Name="Y">0</Real>
+        <Real Name="Z">0</Real>
+      </Vector>
+      <Sequence Name="Forces">
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+        <Vector>
+          <Real Name="X">-0.50759999999999983</Real>
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+      </Sequence>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_43.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_43.xml
new file mode 100644 (file)
index 0000000..18cc889
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_43.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="LINEAR_ANGLES">
+    <FEP Name="No">
+      <Real Name="Epot ">0.90527068999999982</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
+        <Real Name="X">-4.4408920985006262e-16</Real>
+        <Real Name="Y">0</Real>
+        <Real Name="Z">0</Real>
+      </Vector>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">-0.50759999999999983</Real>
+          <Real Name="Y">1.2591999999999999</Real>
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+        </Vector>
+      </Sequence>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_44.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_44.xml
new file mode 100644 (file)
index 0000000..18cc889
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_44.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="LINEAR_ANGLES">
+    <FEP Name="No">
+      <Real Name="Epot ">0.90527068999999982</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
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+      <Sequence Name="Forces">
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+          <Real Name="X">-0.50759999999999983</Real>
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+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_45.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_45.xml
new file mode 100644 (file)
index 0000000..18ac4c3
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_45.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="LINEAR_ANGLES">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_46.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_46.xml
new file mode 100644 (file)
index 0000000..18ac4c3
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_46.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="LINEAR_ANGLES">
+    <FEP Name="Yes">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_47.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_47.xml
new file mode 100644 (file)
index 0000000..18ac4c3
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_47.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_48.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_48.xml
new file mode 100644 (file)
index 0000000..3c750c1
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_48.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_49.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_49.xml
new file mode 100644 (file)
index 0000000..3c750c1
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_49.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_5.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_5.xml
new file mode 100644 (file)
index 0000000..8f130f8
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_5.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_50.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_50.xml
new file mode 100644 (file)
index 0000000..3c750c1
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_50.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_51.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_51.xml
new file mode 100644 (file)
index 0000000..6b27709
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_51.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_52.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_52.xml
new file mode 100644 (file)
index 0000000..6b27709
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_52.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_53.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_53.xml
new file mode 100644 (file)
index 0000000..6b27709
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_53.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="LINEAR_ANGLES">
+    <FEP Name="Yes">
+      <Lambda Name="0">
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+        <Vector Name="Central shift forces">
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+      <Lambda Name="0.5">
+        <Real Name="Epot ">0.7377298312499998</Real>
+        <Real Name="dVdlambda ">-0.039659367500000015</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_54.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_54.xml
new file mode 100644 (file)
index 0000000..9cab44b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_54.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="CROSS_BOND_BOND">
+    <FEP Name="No">
+      <Real Name="Epot ">33.784707563986871</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
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+        <Real Name="Y">0</Real>
+        <Real Name="Z">0</Real>
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+      <Sequence Name="Forces">
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+          <Real Name="Z">-26.994378511237318</Real>
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+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_55.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_55.xml
new file mode 100644 (file)
index 0000000..9cab44b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_55.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="CROSS_BOND_BOND">
+    <FEP Name="No">
+      <Real Name="Epot ">33.784707563986871</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
+        <Real Name="X">-2.2204460492503131e-16</Real>
+        <Real Name="Y">0</Real>
+        <Real Name="Z">0</Real>
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+      <Sequence Name="Forces">
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+          <Real Name="Z">-26.994378511237318</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_56.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_56.xml
new file mode 100644 (file)
index 0000000..9cab44b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_56.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="CROSS_BOND_BOND">
+    <FEP Name="No">
+      <Real Name="Epot ">33.784707563986871</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
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+        <Real Name="Y">0</Real>
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+      <Sequence Name="Forces">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_57.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_57.xml
new file mode 100644 (file)
index 0000000..24bf314
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_57.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="CROSS_BOND_BOND">
+    <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_58.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_58.xml
new file mode 100644 (file)
index 0000000..24bf314
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_58.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="CROSS_BOND_BOND">
+    <FEP Name="No">
+      <Real Name="Epot ">36.191081825370688</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
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+        <Real Name="Y">0</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_59.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_59.xml
new file mode 100644 (file)
index 0000000..24bf314
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_59.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="CROSS_BOND_BOND">
+    <FEP Name="No">
+      <Real Name="Epot ">36.191081825370688</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_6.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_6.xml
new file mode 100644 (file)
index 0000000..34e3cf5
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_6.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="ANGLES">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_60.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_60.xml
new file mode 100644 (file)
index 0000000..5f739d8
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_60.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_61.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_61.xml
new file mode 100644 (file)
index 0000000..5f739d8
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_61.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="CROSS_BOND_BOND">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_62.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_62.xml
new file mode 100644 (file)
index 0000000..5f739d8
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_62.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_63.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_63.xml
new file mode 100644 (file)
index 0000000..072350e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_63.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_64.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_64.xml
new file mode 100644 (file)
index 0000000..072350e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_64.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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+    <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_65.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_65.xml
new file mode 100644 (file)
index 0000000..072350e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_65.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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+    <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_66.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_66.xml
new file mode 100644 (file)
index 0000000..db0822d
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_66.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_67.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_67.xml
new file mode 100644 (file)
index 0000000..db0822d
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_67.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_68.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_68.xml
new file mode 100644 (file)
index 0000000..db0822d
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_68.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_69.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_69.xml
new file mode 100644 (file)
index 0000000..f399eea
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_69.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_7.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_7.xml
new file mode 100644 (file)
index 0000000..34e3cf5
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_7.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_70.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_70.xml
new file mode 100644 (file)
index 0000000..f399eea
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_70.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_71.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_71.xml
new file mode 100644 (file)
index 0000000..f399eea
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_71.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_72.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_72.xml
new file mode 100644 (file)
index 0000000..cf18e40
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_72.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_73.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_73.xml
new file mode 100644 (file)
index 0000000..cf18e40
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_73.xml
@@ -0,0 +1,38 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_74.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_74.xml
new file mode 100644 (file)
index 0000000..cf18e40
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_74.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_75.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_75.xml
new file mode 100644 (file)
index 0000000..8bb6bdd
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_75.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_76.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_76.xml
new file mode 100644 (file)
index 0000000..8bb6bdd
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_76.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_77.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_77.xml
new file mode 100644 (file)
index 0000000..8bb6bdd
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_77.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_78.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_78.xml
new file mode 100644 (file)
index 0000000..72af88c
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_78.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_79.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_79.xml
new file mode 100644 (file)
index 0000000..72af88c
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_79.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_8.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_8.xml
new file mode 100644 (file)
index 0000000..34e3cf5
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_8.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_80.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_80.xml
new file mode 100644 (file)
index 0000000..72af88c
--- /dev/null
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_81.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_81.xml
new file mode 100644 (file)
index 0000000..961b219
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_81.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_82.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_82.xml
new file mode 100644 (file)
index 0000000..961b219
--- /dev/null
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_83.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_83.xml
new file mode 100644 (file)
index 0000000..961b219
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_83.xml
@@ -0,0 +1,104 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_84.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_84.xml
new file mode 100644 (file)
index 0000000..a7bf5a0
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_84.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_85.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_85.xml
new file mode 100644 (file)
index 0000000..a7bf5a0
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_85.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_86.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_86.xml
new file mode 100644 (file)
index 0000000..a7bf5a0
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_86.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_87.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_87.xml
new file mode 100644 (file)
index 0000000..7da1881
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_87.xml
@@ -0,0 +1,104 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_88.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_88.xml
new file mode 100644 (file)
index 0000000..7da1881
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_88.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_89.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_89.xml
new file mode 100644 (file)
index 0000000..7da1881
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_89.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_9.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_9.xml
new file mode 100644 (file)
index 0000000..30e4db1
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_9.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_90.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_90.xml
new file mode 100644 (file)
index 0000000..43b074f
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_90.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_91.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_91.xml
new file mode 100644 (file)
index 0000000..43b074f
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_91.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_92.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_92.xml
new file mode 100644 (file)
index 0000000..43b074f
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_92.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_93.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_93.xml
new file mode 100644 (file)
index 0000000..009a345
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_93.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_94.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_94.xml
new file mode 100644 (file)
index 0000000..009a345
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_94.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="QANGLES">
+    <FEP Name="No">
+      <Real Name="Epot ">30.746370044893649</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
+        <Real Name="X">0</Real>
+        <Real Name="Y">0</Real>
+        <Real Name="Z">0</Real>
+      </Vector>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">0</Real>
+          <Real Name="Y">320.45149298900452</Real>
+          <Real Name="Z">5.6843418860808015e-14</Real>
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+        <Vector>
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+          <Real Name="Y">1.7053025658242404e-13</Real>
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+        <Vector>
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+        </Vector>
+      </Sequence>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_95.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_95.xml
new file mode 100644 (file)
index 0000000..009a345
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_95.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="QANGLES">
+    <FEP Name="No">
+      <Real Name="Epot ">30.746370044893649</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
+        <Real Name="X">0</Real>
+        <Real Name="Y">0</Real>
+        <Real Name="Z">0</Real>
+      </Vector>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">0</Real>
+          <Real Name="Y">320.45149298900452</Real>
+          <Real Name="Z">5.6843418860808015e-14</Real>
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+        </Vector>
+      </Sequence>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_96.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_96.xml
new file mode 100644 (file)
index 0000000..c697d45
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_96.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="QANGLES">
+    <FEP Name="No">
+      <Real Name="Epot ">14.524165740903101</Real>
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+      <Vector Name="Central shift forces">
+        <Real Name="X">0</Real>
+        <Real Name="Y">0</Real>
+        <Real Name="Z">0</Real>
+      </Vector>
+      <Sequence Name="Forces">
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+      </Sequence>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_97.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_97.xml
new file mode 100644 (file)
index 0000000..c697d45
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_97.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="QANGLES">
+    <FEP Name="No">
+      <Real Name="Epot ">14.524165740903101</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
+        <Real Name="X">0</Real>
+        <Real Name="Y">0</Real>
+        <Real Name="Z">0</Real>
+      </Vector>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">99.48129963549944</Real>
+          <Real Name="Y">-158.80883447398864</Real>
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+        </Vector>
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+    </FEP>
+  </FunctionType>
+</ReferenceData>

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

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_0.xml
new file mode 100644 (file)
index 0000000..cb6b265
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_0.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="BONDS">
+    <FEP Name="No">
+      <Real Name="Epot ">1.2647374845299071</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
+        <Real Name="X">0</Real>
+        <Real Name="Y">0</Real>
+        <Real Name="Z">0</Real>
+      </Vector>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
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+          <Real Name="Y">0</Real>
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+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_1.xml
new file mode 100644 (file)
index 0000000..cb6b265
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_1.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="BONDS">
+    <FEP Name="No">
+      <Real Name="Epot ">1.2647374845299071</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
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+        <Real Name="Y">0</Real>
+        <Real Name="Z">0</Real>
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+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
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+      </Sequence>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_10.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_10.xml
new file mode 100644 (file)
index 0000000..7fb15b3
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_10.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="BONDS">
+    <FEP Name="Yes">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_11.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_11.xml
new file mode 100644 (file)
index 0000000..7fb15b3
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_11.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_12.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_12.xml
new file mode 100644 (file)
index 0000000..eba615b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_12.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_13.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_13.xml
new file mode 100644 (file)
index 0000000..eba615b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_13.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_14.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_14.xml
new file mode 100644 (file)
index 0000000..eba615b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_14.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_15.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_15.xml
new file mode 100644 (file)
index 0000000..9f9e6a6
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_15.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_16.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_16.xml
new file mode 100644 (file)
index 0000000..9f9e6a6
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_16.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_17.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_17.xml
new file mode 100644 (file)
index 0000000..9f9e6a6
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_17.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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+      <Lambda Name="1">
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+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_18.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_18.xml
new file mode 100644 (file)
index 0000000..754e7bd
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_18.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="G96BONDS">
+    <FEP Name="No">
+      <Real Name="Epot ">0.60729552401249998</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
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+        <Real Name="Y">0</Real>
+        <Real Name="Z">0</Real>
+      </Vector>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
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+          <Real Name="Y">0</Real>
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+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_19.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_19.xml
new file mode 100644 (file)
index 0000000..754e7bd
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_19.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="G96BONDS">
+    <FEP Name="No">
+      <Real Name="Epot ">0.60729552401249998</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
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+        <Real Name="Y">0</Real>
+        <Real Name="Z">0</Real>
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+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">-1.0999999999999999</Real>
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+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_2.xml
new file mode 100644 (file)
index 0000000..cb6b265
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_2.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="BONDS">
+    <FEP Name="No">
+      <Real Name="Epot ">1.2647374845299071</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
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+        <Real Name="Y">0</Real>
+        <Real Name="Z">0</Real>
+      </Vector>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
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+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_20.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_20.xml
new file mode 100644 (file)
index 0000000..754e7bd
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_20.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="G96BONDS">
+    <FEP Name="No">
+      <Real Name="Epot ">0.60729552401249998</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
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+        <Real Name="Y">0</Real>
+        <Real Name="Z">0</Real>
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+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
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+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_21.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_21.xml
new file mode 100644 (file)
index 0000000..2c0a671
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_21.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="G96BONDS">
+    <FEP Name="No">
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+        <Real Name="Y">0</Real>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_22.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_22.xml
new file mode 100644 (file)
index 0000000..2c0a671
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_22.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="G96BONDS">
+    <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_23.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_23.xml
new file mode 100644 (file)
index 0000000..2c0a671
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_23.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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+    <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_24.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_24.xml
new file mode 100644 (file)
index 0000000..09f5fe5
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_24.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_25.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_25.xml
new file mode 100644 (file)
index 0000000..09f5fe5
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_25.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="G96BONDS">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_26.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_26.xml
new file mode 100644 (file)
index 0000000..09f5fe5
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_26.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_27.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_27.xml
new file mode 100644 (file)
index 0000000..05c1156
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_27.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_28.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_28.xml
new file mode 100644 (file)
index 0000000..05c1156
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_28.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_29.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_29.xml
new file mode 100644 (file)
index 0000000..05c1156
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_29.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_3.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_3.xml
new file mode 100644 (file)
index 0000000..ce1c755
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_3.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_30.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_30.xml
new file mode 100644 (file)
index 0000000..502c17e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_30.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_31.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_31.xml
new file mode 100644 (file)
index 0000000..502c17e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_31.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_32.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_32.xml
new file mode 100644 (file)
index 0000000..502c17e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_32.xml
@@ -0,0 +1,104 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_33.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_33.xml
new file mode 100644 (file)
index 0000000..75c2d3e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_33.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_34.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_34.xml
new file mode 100644 (file)
index 0000000..75c2d3e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_34.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_35.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_35.xml
new file mode 100644 (file)
index 0000000..75c2d3e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_35.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_36.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_36.xml
new file mode 100644 (file)
index 0000000..3b8cb16
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_36.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_37.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_37.xml
new file mode 100644 (file)
index 0000000..3b8cb16
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_37.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_38.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_38.xml
new file mode 100644 (file)
index 0000000..3b8cb16
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_38.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_39.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_39.xml
new file mode 100644 (file)
index 0000000..9bbbb5b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_39.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_4.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_4.xml
new file mode 100644 (file)
index 0000000..ce1c755
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_4.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_40.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_40.xml
new file mode 100644 (file)
index 0000000..9bbbb5b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_40.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_41.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_41.xml
new file mode 100644 (file)
index 0000000..9bbbb5b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_41.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_42.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_42.xml
new file mode 100644 (file)
index 0000000..1f3878b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_42.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_43.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_43.xml
new file mode 100644 (file)
index 0000000..1f3878b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_43.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_44.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_44.xml
new file mode 100644 (file)
index 0000000..1f3878b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_44.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_45.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_45.xml
new file mode 100644 (file)
index 0000000..04a1842
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_45.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_46.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_46.xml
new file mode 100644 (file)
index 0000000..04a1842
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_46.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_47.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_47.xml
new file mode 100644 (file)
index 0000000..04a1842
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_47.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_48.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_48.xml
new file mode 100644 (file)
index 0000000..2e1d446
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_48.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_49.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_49.xml
new file mode 100644 (file)
index 0000000..2e1d446
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_49.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_5.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_5.xml
new file mode 100644 (file)
index 0000000..ce1c755
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_5.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_50.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_50.xml
new file mode 100644 (file)
index 0000000..2e1d446
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_50.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_51.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_51.xml
new file mode 100644 (file)
index 0000000..fa934df
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_51.xml
@@ -0,0 +1,104 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_52.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_52.xml
new file mode 100644 (file)
index 0000000..fa934df
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_52.xml
@@ -0,0 +1,104 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_53.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_53.xml
new file mode 100644 (file)
index 0000000..fa934df
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_53.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="MORSE">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_54.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_54.xml
new file mode 100644 (file)
index 0000000..2826e88
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_54.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="MORSE">
+    <FEP Name="No">
+      <Real Name="Epot ">1.117796030667102</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
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+        <Real Name="Y">0</Real>
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+      <Sequence Name="Forces">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_55.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_55.xml
new file mode 100644 (file)
index 0000000..2826e88
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_55.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="MORSE">
+    <FEP Name="No">
+      <Real Name="Epot ">1.117796030667102</Real>
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+      <Vector Name="Central shift forces">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_56.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_56.xml
new file mode 100644 (file)
index 0000000..2826e88
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_56.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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+    <FEP Name="No">
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+      <Sequence Name="Forces">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_57.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_57.xml
new file mode 100644 (file)
index 0000000..da84a49
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_57.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="MORSE">
+    <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_58.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_58.xml
new file mode 100644 (file)
index 0000000..da84a49
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_58.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="MORSE">
+    <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_59.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_59.xml
new file mode 100644 (file)
index 0000000..da84a49
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_59.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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+    <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_6.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_6.xml
new file mode 100644 (file)
index 0000000..8db953e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_6.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_60.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_60.xml
new file mode 100644 (file)
index 0000000..0ff13ae
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_60.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_61.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_61.xml
new file mode 100644 (file)
index 0000000..0ff13ae
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_61.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_62.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_62.xml
new file mode 100644 (file)
index 0000000..0ff13ae
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_62.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_63.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_63.xml
new file mode 100644 (file)
index 0000000..3ce87fe
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_63.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_64.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_64.xml
new file mode 100644 (file)
index 0000000..3ce87fe
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_64.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="FENEBONDS">
+    <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_65.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_65.xml
new file mode 100644 (file)
index 0000000..3ce87fe
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_65.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="FENEBONDS">
+    <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_66.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_66.xml
new file mode 100644 (file)
index 0000000..50e098a
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_66.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="FENEBONDS">
+    <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_67.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_67.xml
new file mode 100644 (file)
index 0000000..50e098a
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_67.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_68.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_68.xml
new file mode 100644 (file)
index 0000000..50e098a
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_68.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_69.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_69.xml
new file mode 100644 (file)
index 0000000..5bc445e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_69.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_7.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_7.xml
new file mode 100644 (file)
index 0000000..8db953e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_7.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_70.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_70.xml
new file mode 100644 (file)
index 0000000..5bc445e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_70.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_71.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_71.xml
new file mode 100644 (file)
index 0000000..5bc445e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_71.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_8.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_8.xml
new file mode 100644 (file)
index 0000000..8db953e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_8.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_9.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_9.xml
new file mode 100644 (file)
index 0000000..7fb15b3
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_9.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_0.xml
new file mode 100644 (file)
index 0000000..57b6c37
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_0.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_1.xml
new file mode 100644 (file)
index 0000000..57b6c37
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_1.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_10.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_10.xml
new file mode 100644 (file)
index 0000000..755fec2
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_10.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_11.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_11.xml
new file mode 100644 (file)
index 0000000..755fec2
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_11.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_12.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_12.xml
new file mode 100644 (file)
index 0000000..0d9e349
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_12.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_13.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_13.xml
new file mode 100644 (file)
index 0000000..0d9e349
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_13.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_14.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_14.xml
new file mode 100644 (file)
index 0000000..0d9e349
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_14.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_15.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_15.xml
new file mode 100644 (file)
index 0000000..fc7606d
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_15.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_16.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_16.xml
new file mode 100644 (file)
index 0000000..fc7606d
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_16.xml
@@ -0,0 +1,38 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_17.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_17.xml
new file mode 100644 (file)
index 0000000..fc7606d
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_17.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_18.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_18.xml
new file mode 100644 (file)
index 0000000..adf661e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_18.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_19.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_19.xml
new file mode 100644 (file)
index 0000000..adf661e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_19.xml
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+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_2.xml
new file mode 100644 (file)
index 0000000..57b6c37
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+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_2.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_20.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_20.xml
new file mode 100644 (file)
index 0000000..adf661e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_20.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_21.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_21.xml
new file mode 100644 (file)
index 0000000..576b2cb
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+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_21.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_22.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_22.xml
new file mode 100644 (file)
index 0000000..576b2cb
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_22.xml
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new file mode 100644 (file)
index 0000000..576b2cb
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_23.xml
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new file mode 100644 (file)
index 0000000..705264e
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+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_24.xml
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new file mode 100644 (file)
index 0000000..705264e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_25.xml
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new file mode 100644 (file)
index 0000000..705264e
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_26.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_27.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_27.xml
new file mode 100644 (file)
index 0000000..eb58f8f
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_27.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_28.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_28.xml
new file mode 100644 (file)
index 0000000..eb58f8f
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_28.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_29.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_29.xml
new file mode 100644 (file)
index 0000000..eb58f8f
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_29.xml
@@ -0,0 +1,104 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_3.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_3.xml
new file mode 100644 (file)
index 0000000..ec3c1d1
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_3.xml
@@ -0,0 +1,104 @@
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_30.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_30.xml
new file mode 100644 (file)
index 0000000..8b5f14a
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_30.xml
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new file mode 100644 (file)
index 0000000..8b5f14a
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_31.xml
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new file mode 100644 (file)
index 0000000..8b5f14a
--- /dev/null
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new file mode 100644 (file)
index 0000000..c68e20e
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new file mode 100644 (file)
index 0000000..c68e20e
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new file mode 100644 (file)
index 0000000..c68e20e
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new file mode 100644 (file)
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_37.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_37.xml
new file mode 100644 (file)
index 0000000..741066b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_37.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_38.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_38.xml
new file mode 100644 (file)
index 0000000..741066b
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_38.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_39.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_39.xml
new file mode 100644 (file)
index 0000000..1a29048
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_39.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_4.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_4.xml
new file mode 100644 (file)
index 0000000..ec3c1d1
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_4.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_40.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_40.xml
new file mode 100644 (file)
index 0000000..1a29048
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_40.xml
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new file mode 100644 (file)
index 0000000..1a29048
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_41.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_42.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_42.xml
new file mode 100644 (file)
index 0000000..62cfd51
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_42.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_43.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_43.xml
new file mode 100644 (file)
index 0000000..62cfd51
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_43.xml
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_44.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_44.xml
new file mode 100644 (file)
index 0000000..62cfd51
--- /dev/null
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new file mode 100644 (file)
index 0000000..dc7eddd
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new file mode 100644 (file)
index 0000000..dc7eddd
--- /dev/null
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_47.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_47.xml
new file mode 100644 (file)
index 0000000..dc7eddd
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_47.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="RBDIHS">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_48.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_48.xml
new file mode 100644 (file)
index 0000000..cbb2bcb
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_48.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="RBDIHS">
+    <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_49.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_49.xml
new file mode 100644 (file)
index 0000000..cbb2bcb
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_49.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="RBDIHS">
+    <FEP Name="No">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_5.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_5.xml
new file mode 100644 (file)
index 0000000..ec3c1d1
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_5.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="PDIHS">
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_50.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_50.xml
new file mode 100644 (file)
index 0000000..cbb2bcb
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_50.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_51.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_51.xml
new file mode 100644 (file)
index 0000000..625988d
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_51.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_52.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_52.xml
new file mode 100644 (file)
index 0000000..625988d
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_52.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_53.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_53.xml
new file mode 100644 (file)
index 0000000..625988d
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_53.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_6.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_6.xml
new file mode 100644 (file)
index 0000000..3a116ba
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_6.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_7.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_7.xml
new file mode 100644 (file)
index 0000000..3a116ba
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_7.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
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+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">262.77082392345505</Real>
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+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">-916.21759357133146</Real>
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+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">309.9776607433659</Real>
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+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">343.46910890451051</Real>
+          </Vector>
+        </Sequence>
+      </Lambda>
+      <Lambda Name="1">
+        <Real Name="Epot ">23.472963553338609</Real>
+        <Real Name="dVdlambda ">18.611736892361357</Real>
+        <Vector Name="Central shift forces">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">345.03832622029904</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">-1203.064252793647</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">407.02453808087284</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">451.00138849247514</Real>
+          </Vector>
+        </Sequence>
+      </Lambda>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_8.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_8.xml
new file mode 100644 (file)
index 0000000..3a116ba
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_8.xml
@@ -0,0 +1,104 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="PDIHS">
+    <FEP Name="Yes">
+      <Lambda Name="0">
+        <Real Name="Epot ">8.263518223330701</Real>
+        <Real Name="dVdlambda ">11.701145781176727</Real>
+        <Vector Name="Central shift forces">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">172.51916311014955</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">-601.53212639682351</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">203.51226904043642</Real>
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+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">225.50069424623757</Real>
+          </Vector>
+        </Sequence>
+      </Lambda>
+      <Lambda Name="0.5">
+        <Real Name="Epot ">15.000000000000004</Real>
+        <Real Name="dVdlambda ">15.23598775598299</Real>
+        <Vector Name="Central shift forces">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">262.77082392345505</Real>
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+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">-916.21759357133146</Real>
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+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">309.9776607433659</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">343.46910890451051</Real>
+          </Vector>
+        </Sequence>
+      </Lambda>
+      <Lambda Name="1">
+        <Real Name="Epot ">23.472963553338609</Real>
+        <Real Name="dVdlambda ">18.611736892361357</Real>
+        <Vector Name="Central shift forces">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">345.03832622029904</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">-1203.064252793647</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">407.02453808087284</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">451.00138849247514</Real>
+          </Vector>
+        </Sequence>
+      </Lambda>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_9.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_9.xml
new file mode 100644 (file)
index 0000000..755fec2
--- /dev/null
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_9.xml
@@ -0,0 +1,38 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <FunctionType Name="PDIHS">
+    <FEP Name="No">
+      <Real Name="Epot ">15.644075054627638</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Vector Name="Central shift forces">
+        <Real Name="X">5.6843418860808015e-14</Real>
+        <Real Name="Y">1.7053025658242404e-13</Real>
+        <Real Name="Z">0</Real>
+      </Vector>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">0</Real>
+          <Real Name="Y">3000.9773757382213</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">-294.15662928338577</Real>
+          <Real Name="Y">2953.652678308878</Real>
+          <Real Name="Z">-14.707831464169288</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">589.93598821678029</Real>
+          <Real Name="Y">-5922.0943245644257</Real>
+          <Real Name="Z">29.49679941083901</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">-295.77935893339446</Real>
+          <Real Name="Y">-32.535729482673389</Real>
+          <Real Name="Z">-14.788967946669722</Real>
+        </Vector>
+      </Sequence>
+    </FEP>
+  </FunctionType>
+</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_0.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_0.xml
deleted file mode 100644 (file)
index 6926f30..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_0.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">1.5707963267948966</Real>
-  <Real Name="cosine_angle">0</Real>
-  <Int Name="t1">22</Int>
-  <Int Name="t2">22</Int>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_1.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_1.xml
deleted file mode 100644 (file)
index ef3714b..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_1.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">1.5707963267948966</Real>
-  <Real Name="cosine_angle">0</Real>
-  <Int Name="t1">22</Int>
-  <Int Name="t2">17</Int>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_2.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_2.xml
deleted file mode 100644 (file)
index 78c0cb2..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_2.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">1.5707963267948966</Real>
-  <Real Name="cosine_angle">0</Real>
-  <Int Name="t1">37</Int>
-  <Int Name="t2">17</Int>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_3.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_3.xml
deleted file mode 100644 (file)
index c44bc42..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_3.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">2.3561944901923448</Real>
-  <Real Name="cosine_angle">-0.70710678118654757</Real>
-  <Int Name="t1">22</Int>
-  <Int Name="t2">22</Int>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_4.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_4.xml
deleted file mode 100644 (file)
index c44bc42..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_4.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">2.3561944901923448</Real>
-  <Real Name="cosine_angle">-0.70710678118654757</Real>
-  <Int Name="t1">22</Int>
-  <Int Name="t2">22</Int>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_5.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_5.xml
deleted file mode 100644 (file)
index c44bc42..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_5.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">2.3561944901923448</Real>
-  <Real Name="cosine_angle">-0.70710678118654757</Real>
-  <Int Name="t1">22</Int>
-  <Int Name="t2">22</Int>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_6.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_6.xml
deleted file mode 100644 (file)
index 44b90ba..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_6.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">2.1322592341076487</Real>
-  <Real Name="cosine_angle">-0.53242508478135198</Real>
-  <Int Name="t1">22</Int>
-  <Int Name="t2">22</Int>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_7.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_7.xml
deleted file mode 100644 (file)
index 44b90ba..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_7.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">2.1322592341076487</Real>
-  <Real Name="cosine_angle">-0.53242508478135198</Real>
-  <Int Name="t1">22</Int>
-  <Int Name="t2">22</Int>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_8.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_8.xml
deleted file mode 100644 (file)
index 44b90ba..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_8.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">2.1322592341076487</Real>
-  <Real Name="cosine_angle">-0.53242508478135198</Real>
-  <Int Name="t1">22</Int>
-  <Int Name="t2">22</Int>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_0.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_0.xml
deleted file mode 100644 (file)
index aa82202..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_0.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">-1.5707963267948966</Real>
-  <Int Name="t1">22</Int>
-  <Int Name="t2">22</Int>
-  <Int Name="t3">22</Int>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_1.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_1.xml
deleted file mode 100644 (file)
index baf5fad..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_1.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">-1.5707963267948966</Real>
-  <Int Name="t1">22</Int>
-  <Int Name="t2">17</Int>
-  <Int Name="t3">23</Int>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_2.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_2.xml
deleted file mode 100644 (file)
index ac28a1a..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_2.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">1.5707963267948966</Real>
-  <Int Name="t1">37</Int>
-  <Int Name="t2">17</Int>
-  <Int Name="t3">23</Int>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_3.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_3.xml
deleted file mode 100644 (file)
index 3739305..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_3.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">0</Real>
-  <Int Name="t1">22</Int>
-  <Int Name="t2">22</Int>
-  <Int Name="t3">22</Int>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_4.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_4.xml
deleted file mode 100644 (file)
index 3739305..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_4.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">0</Real>
-  <Int Name="t1">22</Int>
-  <Int Name="t2">22</Int>
-  <Int Name="t3">22</Int>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_5.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_5.xml
deleted file mode 100644 (file)
index 3739305..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_5.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">0</Real>
-  <Int Name="t1">22</Int>
-  <Int Name="t2">22</Int>
-  <Int Name="t3">22</Int>
-</ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_6.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_6.xml
deleted file mode 100644 (file)
index 5532eb3..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_6.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">3.1415926535897931</Real>
-  <Int Name="t1">22</Int>
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-  <Int Name="t3">22</Int>
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diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_7.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_7.xml
deleted file mode 100644 (file)
index 5532eb3..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_7.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">3.1415926535897931</Real>
-  <Int Name="t1">22</Int>
-  <Int Name="t2">22</Int>
-  <Int Name="t3">22</Int>
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diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_8.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_8.xml
deleted file mode 100644 (file)
index 5532eb3..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_8.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="angle">3.1415926535897931</Real>
-  <Int Name="t1">22</Int>
-  <Int Name="t2">22</Int>
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diff --git a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_IfuncAngles_0.xml b/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_IfuncAngles_0.xml
deleted file mode 100644 (file)
index 2a5ac08..0000000
--- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_IfuncAngles_0.xml
+++ /dev/null
@@ -1,257 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="Epot ">1.5230870989335434</Real>
-  <Real Name="dVdlambda ">0</Real>
-  <Sequence Name="ShiftForces">
-    <Int Name="Length">45</Int>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
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