From: David van der Spoel Date: Sat, 2 Feb 2019 17:35:19 +0000 (+0100) Subject: Tests for listed force potentials. X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=e94fb3511b76b4ec2a86abe990d6a0b08e6efc17;p=alexxy%2Fgromacs.git 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 11541a522b..55657e698b 100644 --- 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 #include +#include #include @@ -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, 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 *iatoms) +{ + std::unordered_map > 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, int> > { protected: matrix box_; t_pbc pbc_; std::vector 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 &iatoms, - const t_iparams &iparams, - const real lambda) + void testOneIfunc(test::TestReferenceChecker *checker, + const std::vector &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 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 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 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 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 c_InputAngles = { - std::vector 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 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 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 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 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 > 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 > c_coordinatesForTests = //! PBC values for testing std::vector 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 index 0000000000..c7aa0c1577 --- /dev/null +++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_0.xml @@ -0,0 +1,38 @@ + + + + + + 81.030065901054726 + 0 + + 0 + 2.8421709430404007e-14 + 0 + + + 4 + + -423.84271406807136 + 0 + 1.8189894035458565e-12 + + + -454.7214008888605 + 300.68270098347142 + -43.928205747858783 + + + 902.57551052358963 + -450.30370960820733 + -107.13348661087852 + + + -24.011395566657725 + 149.62100862473594 + 151.06169235873548 + + + + + 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 index 0000000000..c7aa0c1577 --- /dev/null +++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_1.xml @@ -0,0 +1,38 @@ + + + + + + 81.030065901054726 + 0 + + 0 + 2.8421709430404007e-14 + 0 + + + 4 + + -423.84271406807136 + 0 + 1.8189894035458565e-12 + + + -454.7214008888605 + 300.68270098347142 + -43.928205747858783 + + + 902.57551052358963 + -450.30370960820733 + -107.13348661087852 + + + -24.011395566657725 + 149.62100862473594 + 151.06169235873548 + + + + + 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 index 0000000000..30e4db134c --- /dev/null +++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_10.xml @@ -0,0 +1,104 @@ + + + + + + + 81.173041011634211 + -37.38979438238858 + + 0 + 0 + 0 + + + 4 + + -424.49721253756923 + 0 + -1.8189894035458565e-12 + + + -455.23004160011573 + 299.38315634446275 + -43.98636270688695 + + + 903.63487293141327 + -448.35750595288226 + -106.42244402915446 + + + -23.907618793728311 + 148.97434960841952 + 150.40880673604323 + + + + + 63.050993773376348 + -35.138790648224372 + + 0 + 2.8421709430404007e-14 + 0 + + + 4 + + -330.60932438228514 + 0 + 0 + + + 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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 index 0000000000..c42748f94e --- /dev/null +++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_12.xml @@ -0,0 +1,104 @@ + + + + + + + 18.498235511145133 + -1.9320969084811583 + + 0 + -2.8421709430404007e-14 + 0 + + + 4 + + 0 + 202.74908144000796 + -2.8421709430404007e-14 + + + 0 + -202.74908144000807 + 0 + + + 0 + 8.5265128291212022e-14 + 276.47602014546533 + + + 0 + 0 + -276.47602014546533 + + + + + 17.066259482469789 + -3.8362032838016598 + + 0 + 0 + 0 + + + 4 + + 0 + 174.18385934903407 + -5.6843418860808015e-14 + + + 0 + -174.18385934903424 + 0 + + + 0 + 1.9895196601282805e-13 + 237.52344456686464 + + + 0 + -2.8421709430404007e-14 + -237.52344456686458 + + + + + 14.621636149762006 + -5.9826861246109555 + + 0 + 0 + 0 + + + 4 + + 0 + 139.62634015954637 + 0 + + + 0 + -139.62634015954643 + 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b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_17.xml @@ -0,0 +1,104 @@ + + + + + + + 47.754363218123274 + -23.341019125514077 + + 0 + 0 + 0 + + + 4 + + 75.63262801666059 + -120.73756120536734 + 0 + + + -231.44546404190362 + -202.05651342734745 + 0 + + + -81.250736811532079 + 122.82602419582639 + 0 + + + 237.06357283677511 + 199.9680504368884 + 0 + + + + + 36.588573194355654 + -21.36253704713792 + + 0 + 0 + 0 + + + 4 + + 67.581809515231726 + -107.88548641886848 + 0 + + + -180.3541432882482 + -125.74251274376144 + 0 + + + -70.458340724603119 + 79.069117251435074 + 0 + + + 183.23067449761959 + 154.55888191119485 + 0 + + + + + 26.351430093403899 + -19.626431434250549 + + 0 + 0 + 0 + + + 4 + + 55.993137462851266 + -89.385692905082365 + 0 + + + -131.66393650722983 + -67.379861059233576 + 0 + + + -56.937068999985705 + 44.908061359656728 + 0 + + + 132.60786804436427 + 111.85749260465923 + 0 + + + + + + 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 index 0000000000..96a9a4d5b8 --- /dev/null +++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_18.xml @@ -0,0 +1,38 @@ + + + + + + 498560.91300335468 + 0 + + 4.5474735088646412e-13 + -3.637978807091713e-12 + 0 + + + 4 + + 1235.9715956671309 + 0 + 0 + + + -2668.4910272120733 + 35527.672013255149 + -71.625971577244513 + + + 4269.6264000620249 + -53206.394810827216 + -17777.323244105839 + + + -2837.1069685170814 + 17678.722797572063 + 17848.949215683086 + + + + + 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 index 0000000000..96a9a4d5b8 --- /dev/null +++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_19.xml @@ -0,0 +1,38 @@ + + + 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b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_21.xml @@ -0,0 +1,38 @@ + + + + + + 507096.06781186559 + 0 + + 0 + -4.4722939476743021e-12 + 0 + + + 4 + + 0 + 23736.892706218256 + 0 + + + 0 + -23736.892706218263 + -7.2759576141834259e-12 + + + 0 + 7.2759576141834259e-12 + 32368.490053933994 + + + 0 + -4.4722939476743021e-12 + -32368.490053933987 + + + + + 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 index 0000000000..49d9db7716 --- /dev/null +++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_22.xml @@ -0,0 +1,38 @@ + + + + + + 507096.06781186559 + 0 + + 0 + -4.4722939476743021e-12 + 0 + + + 4 + + 0 + 23736.892706218256 + 0 + + + 0 + -23736.892706218263 + -7.2759576141834259e-12 + + + 0 + 7.2759576141834259e-12 + 32368.490053933994 + + + 0 + -4.4722939476743021e-12 + -32368.490053933987 + + + + + 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 index 0000000000..49d9db7716 --- /dev/null +++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_23.xml @@ -0,0 +1,38 @@ + + + + + + 507096.06781186559 + 0 + + 0 + -4.4722939476743021e-12 + 0 + + + 4 + + 0 + 23736.892706218256 + 0 + + + 0 + -23736.892706218263 + -7.2759576141834259e-12 + + + 0 + 7.2759576141834259e-12 + 32368.490053933994 + + + 0 + -4.4722939476743021e-12 + -32368.490053933987 + + + + + 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 index 0000000000..5fd55d1103 --- /dev/null +++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_24.xml @@ -0,0 +1,38 @@ + + + + + + 498125.34538738325 + 0 + + 0 + 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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 index 0000000000..3a116bacce --- /dev/null +++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_8.xml @@ -0,0 +1,104 @@ + + + + + + + 8.263518223330701 + 11.701145781176727 + + 0 + 0 + 0 + + + 4 + + 0 + 0 + 172.51916311014955 + + + 0 + 0 + -601.53212639682351 + + + 0 + 0 + 203.51226904043642 + + + 0 + 0 + 225.50069424623757 + + + + + 15.000000000000004 + 15.23598775598299 + + 0 + 0 + 0 + + + 4 + + 0 + 0 + 262.77082392345505 + + + 0 + 0 + -916.21759357133146 + + + 0 + 0 + 309.9776607433659 + + + 0 + 0 + 343.46910890451051 + + + + + 23.472963553338609 + 18.611736892361357 + + 0 + 0 + 0 + + + 4 + + 0 + 0 + 345.03832622029904 + + + 0 + 0 + -1203.064252793647 + + + 0 + 0 + 407.02453808087284 + + + 0 + 0 + 451.00138849247514 + + + + + + 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 index 0000000000..755fec2aa8 --- /dev/null +++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_9.xml @@ -0,0 +1,38 @@ + + + + + + 15.644075054627638 + 0 + + 5.6843418860808015e-14 + 1.7053025658242404e-13 + 0 + + + 4 + + 0 + 3000.9773757382213 + 0 + + + -294.15662928338577 + 2953.652678308878 + -14.707831464169288 + + + 589.93598821678029 + -5922.0943245644257 + 29.49679941083901 + + + -295.77935893339446 + -32.535729482673389 + -14.788967946669722 + + + + + 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 index 6926f30519..0000000000 --- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_0.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - 1.5707963267948966 - 0 - 22 - 22 - 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 index ef3714bba1..0000000000 --- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_1.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - 1.5707963267948966 - 0 - 22 - 17 - 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 index 78c0cb2d2e..0000000000 --- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_2.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - 1.5707963267948966 - 0 - 37 - 17 - 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 index c44bc42e45..0000000000 --- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_3.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - 2.3561944901923448 - -0.70710678118654757 - 22 - 22 - 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 index c44bc42e45..0000000000 --- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_4.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - 2.3561944901923448 - -0.70710678118654757 - 22 - 22 - 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 index c44bc42e45..0000000000 --- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_5.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - 2.3561944901923448 - -0.70710678118654757 - 22 - 22 - 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 index 44b90bae90..0000000000 --- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_6.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - 2.1322592341076487 - -0.53242508478135198 - 22 - 22 - 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 index 44b90bae90..0000000000 --- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_7.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - 2.1322592341076487 - -0.53242508478135198 - 22 - 22 - 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 index 44b90bae90..0000000000 --- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_8.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - 2.1322592341076487 - -0.53242508478135198 - 22 - 22 - 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 index aa82202af7..0000000000 --- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_0.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - -1.5707963267948966 - 22 - 22 - 22 - 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 index baf5fadd13..0000000000 --- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_1.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - -1.5707963267948966 - 22 - 17 - 23 - 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 index ac28a1a59a..0000000000 --- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_2.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - 1.5707963267948966 - 37 - 17 - 23 - 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 index 3739305132..0000000000 --- a/src/gromacs/listed_forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_3.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - 0 - 22 - 22 - 22 - diff --git 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