From: David van der Spoel Date: Mon, 11 Feb 2019 19:25:50 +0000 (+0100) Subject: Tests of restrained listed potentials. X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=289432736de7178fb39eb49afa64f161045cf0ca;p=alexxy%2Fgromacs.git Tests of restrained listed potentials. TODO: - Tests of tabulated potentials. - Tests of NMR related potentials. - Tests of restrained angles. Part of #2795 Change-Id: I27ebc7a5a8805cc92a8e00deb83e36ca3cd87a78 --- diff --git a/src/gromacs/listed_forces/tests/bonded.cpp b/src/gromacs/listed_forces/tests/bonded.cpp index fc8a0528d7..a2f0158389 100644 --- a/src/gromacs/listed_forces/tests/bonded.cpp +++ b/src/gromacs/listed_forces/tests/bonded.cpp @@ -350,6 +350,7 @@ struct iListInput * * Free energy perturbation is turned on when A * and B parameters are different. + * \param[in] ft Function type * \param[in] phiA Dihedral angle A * \param[in] cpA Force constant A * \param[in] mult Multiplicity of the angle @@ -357,9 +358,9 @@ struct iListInput * \param[in] cpB Force constant B * \return The structure itself. */ - iListInput setProperDihedrals(real phiA, real cpA, int mult, real phiB, real cpB) + iListInput setPDihedrals(int ft, real phiA, real cpA, int mult, real phiB, real cpB) { - ftype = F_PDIHS; + ftype = ft; iparams.pdihs.phiA = phiA; iparams.pdihs.cpA = cpA; iparams.pdihs.phiB = phiB; @@ -370,14 +371,15 @@ struct iListInput } /*! \brief Set parameters for proper dihedrals potential * + * \param[in] ft Function type * \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) + iListInput setPDihedrals(int ft, real phiA, real cpA, int mult) { - return setProperDihedrals(phiA, cpA, mult, phiA, cpA); + return setPDihedrals(ft, phiA, cpA, mult, phiA, cpA); } /*! \brief Set parameters for Ryckaert-Bellemans dihedrals potential * @@ -528,7 +530,6 @@ class ListedForcesTest : public ::testing::TestWithParam 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(1e-4, 1e-8).setPDihedrals(F_PDIHS, -100.0, 10.0, 2, -80.0, 20.0) }, + { iListInput(1e-4, 1e-8).setPDihedrals(F_PDIHS, -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) } + { iListInput(4e-4, 1e-8).setRbDihedrals(rbcA, rbcB) }, + { iListInput(4e-4, 1e-8).setRbDihedrals(rbc) } }; //! Function types for testing polarization. Add new terms at the end. @@ -652,6 +653,17 @@ std::vector c_InputPols = { iListInput().setWaterPolarization(0.001, 0.0012, 0.0016, 0.095, 0.15, 0.02) }, }; +//! Function types for testing polarization. Add new terms at the end. +std::vector c_InputRestraints = +{ + { iListInput(1e-4, 1e-8).setPDihedrals(F_ANGRES, -100.0, 10.0, 2, -80.0, 20.0) }, + { iListInput(1e-4, 1e-8).setPDihedrals(F_ANGRES, -105.0, 15.0, 2) }, + { iListInput(1e-4, 1e-8).setPDihedrals(F_ANGRESZ, -100.0, 10.0, 2, -80.0, 20.0) }, + { iListInput(1e-4, 1e-8).setPDihedrals(F_ANGRESZ, -105.0, 15.0, 2) }, + //{ iListInput(2e-3, 1e-8).setHarmonic(F_RESTRANGLES, 100.0, 50.0) }, + //{ iListInput(2e-3, 1e-8).setHarmonic(F_RESTRANGLES, 100.0, 50.0, 110.0, 45.0) } +}; + //! Coordinates for testing std::vector > c_coordinatesForTests = { @@ -671,6 +683,8 @@ INSTANTIATE_TEST_CASE_P(Dihedral, ListedForcesTest, ::testing::Combine(::testing INSTANTIATE_TEST_CASE_P(Polarize, ListedForcesTest, ::testing::Combine(::testing::ValuesIn(c_InputPols), ::testing::ValuesIn(c_coordinatesForTests), ::testing::ValuesIn(c_pbcForTests))); +INSTANTIATE_TEST_CASE_P(Restraints, ListedForcesTest, ::testing::Combine(::testing::ValuesIn(c_InputRestraints), ::testing::ValuesIn(c_coordinatesForTests), ::testing::ValuesIn(c_pbcForTests))); + } // namespace } // namespace gmx diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_0.xml new file mode 100644 index 0000000000..eae508c1a5 --- /dev/null +++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_0.xml @@ -0,0 +1,104 @@ + + + + + + + 13.403311836581157 + 16.685597694433092 + + 0 + 0 + 0 + + + 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