From 289432736de7178fb39eb49afa64f161045cf0ca Mon Sep 17 00:00:00 2001 From: David van der Spoel Date: Mon, 11 Feb 2019 20:25:50 +0100 Subject: [PATCH] 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 --- src/gromacs/listed_forces/tests/bonded.cpp | 34 +++++-- .../Restraints_ListedForcesTest_Ifunc_0.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_1.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_10.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_11.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_12.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_13.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_14.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_15.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_16.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_17.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_18.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_19.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_2.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_20.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_21.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_22.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_23.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_24.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_25.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_26.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_27.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_28.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_29.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_3.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_30.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_31.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_32.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_33.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_34.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_35.xml | 38 ++++++++ .../Restraints_ListedForcesTest_Ifunc_4.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_5.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_6.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_7.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_8.xml | 104 +++++++++++++++++++++ .../Restraints_ListedForcesTest_Ifunc_9.xml | 38 ++++++++ 37 files changed, 2580 insertions(+), 10 deletions(-) create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_0.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_1.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_10.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_11.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_12.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_13.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_14.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_15.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_16.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_17.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_18.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_19.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_2.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_20.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_21.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_22.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_23.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_24.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_25.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_26.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_27.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_28.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_29.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_3.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_30.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_31.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_32.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_33.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_34.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_35.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_4.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_5.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_6.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_7.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_8.xml create mode 100644 src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_9.xml 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 + + + 4 + + 5.6317058407766476 + -93.861764012944136 + 1.4210854715202004e-14 + + + -5.6317058407766476 + 93.861764012944136 + -1.4210854715202004e-14 + + + 5.6215869842050772 + -93.69311640341796 + -94.030411622470311 + + + -5.6215869842050772 + 93.69311640341796 + 94.030411622470311 + + + + + 14.973048512677172 + 15.218011645914814 + + 0 + 0 + 0 + + + 4 + + 8.9838291076063044 + -149.73048512677175 + 0 + + + -8.9838291076063044 + 149.73048512677175 + 0 + + + 8.9676872705193684 + -149.46145450865615 + -149.99951574488736 + + + -8.9676872705193684 + 149.46145450865615 + 149.99951574488736 + + + + + 13.125840023487108 + 13.118911268516285 + + 0 + 0 + 0 + + + 4 + + 11.248689435298159 + -187.47815725496935 + 0 + + + -11.248689435298159 + 187.47815725496935 + 0 + + + 11.228478174583909 + -187.14130290973185 + -187.81501160020684 + + + -11.228478174583909 + 187.14130290973185 + 187.81501160020684 + + + + + + diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_1.xml new file mode 100644 index 0000000000..eae508c1a5 --- /dev/null +++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_1.xml @@ -0,0 +1,104 @@ + + + + + + + 13.403311836581157 + 16.685597694433092 + + 0 + 0 + 0 + + + 4 + + 5.6317058407766476 + -93.861764012944136 + 1.4210854715202004e-14 + + + -5.6317058407766476 + 93.861764012944136 + -1.4210854715202004e-14 + + + 5.6215869842050772 + -93.69311640341796 + -94.030411622470311 + + + -5.6215869842050772 + 93.69311640341796 + 94.030411622470311 + + + + + 14.973048512677172 + 15.218011645914814 + + 0 + 0 + 0 + + + 4 + + 8.9838291076063044 + -149.73048512677175 + 0 + + + -8.9838291076063044 + 149.73048512677175 + 0 + + + 8.9676872705193684 + -149.46145450865615 + -149.99951574488736 + + + -8.9676872705193684 + 149.46145450865615 + 149.99951574488736 + + + 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a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_11.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_11.xml new file mode 100644 index 0000000000..f19b507f96 --- /dev/null +++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_11.xml @@ -0,0 +1,38 @@ + + + + + + 22.476647220921073 + 0 + + 0 + 0 + 0 + + + 4 + + 7.7882951620165883 + -129.80491936694315 + 0 + + + -7.7882951620165883 + 129.80491936694315 + 0 + + + 7.7743014194615565 + -129.57169032435928 + -130.03814840952703 + + + -7.7743014194615565 + 129.57169032435928 + 130.03814840952703 + + + + + diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_12.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_12.xml new file mode 100644 index 0000000000..f30217f41a --- /dev/null +++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_12.xml @@ -0,0 +1,38 @@ + + + + + + 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b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_9.xml @@ -0,0 +1,38 @@ + + + + + + 22.476647220921073 + 0 + + 0 + 0 + 0 + + + 4 + + 7.7882951620165883 + -129.80491936694315 + 0 + + + -7.7882951620165883 + 129.80491936694315 + 0 + + + 7.7743014194615565 + -129.57169032435928 + -130.03814840952703 + + + -7.7743014194615565 + 129.57169032435928 + 130.03814840952703 + + + + + -- 2.11.4.GIT