From f117e4eee515dc781efccef5b039ea53002b1d9f Mon Sep 17 00:00:00 2001 From: Sebastian Kehl Date: Fri, 8 Oct 2021 15:26:07 +0000 Subject: [PATCH] Adapt testcases for gapsys softcore --- .../gmxlib/nonbonded/tests/nb_free_energy.cpp | 41 ++- ...raction_NonbondedFepTest_testKernel_36.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_37.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_38.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_39.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_40.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_41.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_42.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_43.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_44.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_45.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_46.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_47.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_48.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_49.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_50.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_51.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_52.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_53.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_54.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_55.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_56.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_57.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_58.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_59.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_60.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_61.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_62.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_63.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_64.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_65.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_66.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_67.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_68.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_69.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_70.xml | 38 +++ ...raction_NonbondedFepTest_testKernel_71.xml | 38 +++ src/gromacs/listed_forces/tests/pairs.cpp | 17 +- ...eraction_ListedForcesPairsTest_Ifunc_0.xml | 273 ++++++++++++------ ...eraction_ListedForcesPairsTest_Ifunc_1.xml | 273 ++++++++++++------ ...eraction_ListedForcesPairsTest_Ifunc_2.xml | 273 ++++++++++++------ 41 files changed, 1965 insertions(+), 280 deletions(-) create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_36.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_37.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_38.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_39.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_40.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_41.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_42.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_43.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_44.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_45.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_46.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_47.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_48.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_49.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_50.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_51.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_52.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_53.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_54.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_55.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_56.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_57.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_58.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_59.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_60.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_61.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_62.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_63.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_64.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_65.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_66.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_67.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_68.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_69.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_70.xml create mode 100644 src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_71.xml diff --git a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp index 01af68c471..e6d42eaab0 100644 --- a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp +++ b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp @@ -235,7 +235,7 @@ public: fepVals_.sc_sigma = 0.3; fepVals_.sc_sigma_min = 0.3; fepVals_.bScCoul = true; - fepVals_.scGapsysScaleLinpointLJ = 0.3; + fepVals_.scGapsysScaleLinpointLJ = 0.85; fepVals_.scGapsysScaleLinpointQ = 0.3; fepVals_.scGapsysSigmaLJ = 0.3; fepVals_.softcoreFunction = SoftcoreType::Beutler; @@ -252,8 +252,18 @@ public: ljPmeC6Grid_ = makeLJPmeC6GridCorrectionParameters(idef.atnr, idef.iparams, LongRangeVdW::Geom); } - void setSoftcoreAlpha(const real scAlpha) { fepVals_.sc_alpha = scAlpha; } + void setSoftcoreAlpha(const real scBeutlerAlphaOrGapsysLinpointScaling) + { + fepVals_.sc_alpha = scBeutlerAlphaOrGapsysLinpointScaling; + fepVals_.scGapsysScaleLinpointLJ = scBeutlerAlphaOrGapsysLinpointScaling; + fepVals_.scGapsysScaleLinpointQ = scBeutlerAlphaOrGapsysLinpointScaling; + } void setSoftcoreCoulomb(const bool scCoulomb) { fepVals_.bScCoul = scCoulomb; } + void setSoftcoreType(const SoftcoreType softcoreType) + { + fepVals_.softcoreFunction = softcoreType; + } + //! get forcerec data as wanted by the nonbonded kernel void getForcerec(t_forcerec* fr) @@ -396,7 +406,7 @@ public: }; class NonbondedFepTest : - public ::testing::TestWithParam, real, real, bool>> + public ::testing::TestWithParam, real, real, bool>> { protected: PaddedVector x_; @@ -404,16 +414,18 @@ protected: real lambda_; real softcoreAlpha_; bool softcoreCoulomb_; + SoftcoreType softcoreType_; TestReferenceData refData_; TestReferenceChecker checker_; NonbondedFepTest() : checker_(refData_.rootChecker()) { - input_ = std::get<0>(GetParam()); - x_ = std::get<1>(GetParam()); - lambda_ = std::get<2>(GetParam()); - softcoreAlpha_ = std::get<3>(GetParam()); - softcoreCoulomb_ = std::get<4>(GetParam()); + softcoreType_ = std::get<0>(GetParam()); + input_ = std::get<1>(GetParam()); + x_ = std::get<2>(GetParam()); + lambda_ = std::get<3>(GetParam()); + softcoreAlpha_ = std::get<4>(GetParam()); + softcoreCoulomb_ = std::get<5>(GetParam()); // Note that the reference data for Ewald type interactions has been generated // with accurate analytical approximations for the long-range corrections. @@ -428,6 +440,7 @@ protected: { input_.frHelper.setSoftcoreAlpha(softcoreAlpha_); input_.frHelper.setSoftcoreCoulomb(softcoreCoulomb_); + input_.frHelper.setSoftcoreType(softcoreType_); // get forcerec and interaction_const t_forcerec fr; @@ -496,9 +509,10 @@ std::vector c_interaction = { }; //! test parameters -std::vector c_fepLambdas = { 0.0, 0.5, 1.0 }; -std::vector c_softcoreAlphas = { 0.0, 0.3 }; -std::vector c_softcoreCoulomb = { true, false }; +std::vector c_fepLambdas = { 0.0, 0.5, 1.0 }; +std::vector c_softcoreBeutlerAlphaOrGapsysLinpointScaling = { 0.0, 0.3 }; +std::vector c_softcoreCoulomb = { true, false }; +std::vector c_softcoreType = { SoftcoreType::Beutler, SoftcoreType::Gapsys }; //! Coordinates for testing std::vector> c_coordinates = { @@ -507,10 +521,11 @@ std::vector> c_coordinates = { INSTANTIATE_TEST_SUITE_P(NBInteraction, NonbondedFepTest, - ::testing::Combine(::testing::ValuesIn(c_interaction), + ::testing::Combine(::testing::ValuesIn(c_softcoreType), + ::testing::ValuesIn(c_interaction), ::testing::ValuesIn(c_coordinates), ::testing::ValuesIn(c_fepLambdas), - ::testing::ValuesIn(c_softcoreAlphas), + ::testing::ValuesIn(c_softcoreBeutlerAlphaOrGapsysLinpointScaling), ::testing::ValuesIn(c_softcoreCoulomb))); } // namespace diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_36.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_36.xml new file mode 100644 index 0000000000..0f008000b9 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_36.xml @@ -0,0 +1,38 @@ + + + + 9.3145478052213058 + -111.63140175473714 + 188.52893909837877 + -6.2096985368142033 + + 4 + + -260.95857104646757 + -391.43785656970101 + 521.9171420929348 + + + -94.898901947422004 + -142.3483529211328 + -189.79780389484378 + + + 94.898901947421891 + 142.34835292113289 + 189.79780389484378 + + + 260.95857104646768 + 391.4378565697009 + -521.9171420929348 + + + + + -260.95857104646757 + -391.43785656970101 + 521.9171420929348 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_37.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_37.xml new file mode 100644 index 0000000000..0f008000b9 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_37.xml @@ -0,0 +1,38 @@ + + + + 9.3145478052213058 + -111.63140175473714 + 188.52893909837877 + -6.2096985368142033 + + 4 + + -260.95857104646757 + -391.43785656970101 + 521.9171420929348 + + + -94.898901947422004 + -142.3483529211328 + -189.79780389484378 + + + 94.898901947421891 + 142.34835292113289 + 189.79780389484378 + + + 260.95857104646768 + 391.4378565697009 + -521.9171420929348 + + + + + -260.95857104646757 + -391.43785656970101 + 521.9171420929348 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_38.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_38.xml new file mode 100644 index 0000000000..3956ccab6b --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_38.xml @@ -0,0 +1,38 @@ + + + + 9.3145478052213058 + -111.63140175473714 + 166.92179102684565 + -6.2096985368142033 + + 4 + + -260.95857104646757 + -391.43785656970101 + 521.9171420929348 + + + -94.898901947422004 + -142.3483529211328 + -189.79780389484378 + + + 94.898901947421891 + 142.34835292113289 + 189.79780389484378 + + + 260.95857104646768 + 391.4378565697009 + -521.9171420929348 + + + + + -260.95857104646757 + -391.43785656970101 + 521.9171420929348 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_39.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_39.xml new file mode 100644 index 0000000000..3956ccab6b --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_39.xml @@ -0,0 +1,38 @@ + + + + 9.3145478052213058 + -111.63140175473714 + 166.92179102684565 + -6.2096985368142033 + + 4 + + -260.95857104646757 + -391.43785656970101 + 521.9171420929348 + + + -94.898901947422004 + -142.3483529211328 + -189.79780389484378 + + + 94.898901947421891 + 142.34835292113289 + 189.79780389484378 + + + 260.95857104646768 + 391.4378565697009 + -521.9171420929348 + + + + + -260.95857104646757 + -391.43785656970101 + 521.9171420929348 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_40.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_40.xml new file mode 100644 index 0000000000..8ff39ee288 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_40.xml @@ -0,0 +1,38 @@ + + + + 6.2096985368142033 + -17.366932205547741 + 188.52893909837877 + -6.2096985368142033 + + 4 + + -177.92873649694485 + -266.89310474541691 + 521.9171420929348 + + + -47.449450973711002 + -71.1741764605664 + -94.898901947421891 + + + 5.9345336989495747 + 8.9018005484243652 + 11.869067397899149 + + + 219.44365377170627 + 329.16548065755893 + -438.88730754341202 + + + + + -177.92873649694485 + -266.89310474541691 + 521.9171420929348 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_41.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_41.xml new file mode 100644 index 0000000000..8ff39ee288 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_41.xml @@ -0,0 +1,38 @@ + + + + 6.2096985368142033 + -17.366932205547741 + 188.52893909837877 + -6.2096985368142033 + + 4 + + -177.92873649694485 + -266.89310474541691 + 521.9171420929348 + + + -47.449450973711002 + -71.1741764605664 + -94.898901947421891 + + + 5.9345336989495747 + 8.9018005484243652 + 11.869067397899149 + + + 219.44365377170627 + 329.16548065755893 + -438.88730754341202 + + + + + -177.92873649694485 + -266.89310474541691 + 521.9171420929348 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_42.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_42.xml new file mode 100644 index 0000000000..59cb56a152 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_42.xml @@ -0,0 +1,38 @@ + + + + 6.2096985368142033 + -25.250698539278318 + 180.76337086185185 + -6.2096985368142033 + + 4 + + -133.94299908103679 + -200.91449862155494 + 258.00271759748694 + + + -3.4637135578029787 + -5.1955703367044608 + -6.9274271156059495 + + + 5.9345336989495747 + 8.9018005484243652 + 11.869067397899149 + + + 131.4721789398902 + 197.20826840983503 + -262.94435787978011 + + + + + -133.94299908103679 + -200.91449862155494 + 258.00271759748694 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_43.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_43.xml new file mode 100644 index 0000000000..59cb56a152 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_43.xml @@ -0,0 +1,38 @@ + + + + 6.2096985368142033 + -25.250698539278318 + 180.76337086185185 + -6.2096985368142033 + + 4 + + -133.94299908103679 + -200.91449862155494 + 258.00271759748694 + + + -3.4637135578029787 + -5.1955703367044608 + -6.9274271156059495 + + + 5.9345336989495747 + 8.9018005484243652 + 11.869067397899149 + + + 131.4721789398902 + 197.20826840983503 + -262.94435787978011 + + + + + -133.94299908103679 + -200.91449862155494 + 258.00271759748694 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_44.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_44.xml new file mode 100644 index 0000000000..b88870b03d --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_44.xml @@ -0,0 +1,38 @@ + + + + 3.1048492684071016 + 76.897537343641645 + 188.52893909837877 + -6.2096985368142033 + + 4 + + -94.898901947422104 + -142.34835292113269 + 521.9171420929348 + + + 0 + 0 + 0 + + + -83.029834549522747 + -124.54475182428416 + -166.05966909904549 + + + 177.92873649694485 + 266.89310474541685 + -355.8574729938893 + + + + + -94.898901947422104 + -142.34835292113269 + 521.9171420929348 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_45.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_45.xml new file mode 100644 index 0000000000..b88870b03d --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_45.xml @@ -0,0 +1,38 @@ + + + + 3.1048492684071016 + 76.897537343641645 + 188.52893909837877 + -6.2096985368142033 + + 4 + + -94.898901947422104 + -142.34835292113269 + 521.9171420929348 + + + 0 + 0 + 0 + + + -83.029834549522747 + -124.54475182428416 + -166.05966909904549 + + + 177.92873649694485 + 266.89310474541685 + -355.8574729938893 + + + + + -94.898901947422104 + -142.34835292113269 + 521.9171420929348 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_46.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_46.xml new file mode 100644 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b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_69.xml new file mode 100644 index 0000000000..983d3dfab3 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_69.xml @@ -0,0 +1,38 @@ + + + + 4.1157029519625441 + -30.9842283945178 + 60.447382846936193 + -7.1291612299081022 + + 4 + + -40.828096562321818 + -61.242144843482407 + 418.05392210960548 + + + 0 + 0 + 0 + + + -84.099432246240525 + -126.14914836936083 + -168.19886449248105 + + + 124.92752880856234 + 187.39129321284324 + -249.85505761712443 + + + + + -40.828096562321818 + -61.242144843482407 + 418.05392210960548 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_70.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_70.xml new file mode 100644 index 0000000000..983d3dfab3 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_70.xml @@ -0,0 +1,38 @@ + + + + 4.1157029519625441 + -30.9842283945178 + 60.447382846936193 + -7.1291612299081022 + + 4 + + -40.828096562321818 + -61.242144843482407 + 418.05392210960548 + + + 0 + 0 + 0 + + + -84.099432246240525 + -126.14914836936083 + -168.19886449248105 + + + 124.92752880856234 + 187.39129321284324 + -249.85505761712443 + + + + + -40.828096562321818 + -61.242144843482407 + 418.05392210960548 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_71.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_71.xml new file mode 100644 index 0000000000..983d3dfab3 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_71.xml @@ -0,0 +1,38 @@ + + + + 4.1157029519625441 + -30.9842283945178 + 60.447382846936193 + -7.1291612299081022 + + 4 + + -40.828096562321818 + -61.242144843482407 + 418.05392210960548 + + + 0 + 0 + 0 + + + -84.099432246240525 + -126.14914836936083 + -168.19886449248105 + + + 124.92752880856234 + 187.39129321284324 + -249.85505761712443 + + + + + -40.828096562321818 + -61.242144843482407 + 418.05392210960548 + + + diff --git a/src/gromacs/listed_forces/tests/pairs.cpp b/src/gromacs/listed_forces/tests/pairs.cpp index 196af1d57c..f35e98d17a 100644 --- a/src/gromacs/listed_forces/tests/pairs.cpp +++ b/src/gromacs/listed_forces/tests/pairs.cpp @@ -169,7 +169,7 @@ public: fepVals_.sc_sigma = 0.3; fepVals_.sc_sigma_min = 0.3; fepVals_.bScCoul = true; - fepVals_.scGapsysScaleLinpointLJ = 0.3; + fepVals_.scGapsysScaleLinpointLJ = 0.85; fepVals_.scGapsysScaleLinpointQ = 0.3; fepVals_.scGapsysSigmaLJ = 0.3; fepVals_.softcoreFunction = SoftcoreType::Beutler; @@ -318,7 +318,7 @@ protected: checker_.setDefaultTolerance(tolerance); } - void testOneIfunc(TestReferenceChecker* checker, const real lambda) + void testOneIfunc(TestReferenceChecker* checker, const real lambda, const SoftcoreType softcoreType) { SCOPED_TRACE(std::string("Testing PBC type: ") + c_pbcTypeNames[pbcType_]); @@ -342,6 +342,7 @@ protected: t_forcerec* fr = frHelper.get(); fr->efep = input_.fep ? FreeEnergyPerturbationType::Yes : FreeEnergyPerturbationType::No; + fr->ic->softCoreParameters->softcoreType = softcoreType; if (pbcType_ != PbcType::No) { fr->bMolPBC = true; @@ -422,14 +423,18 @@ protected: const int numLambdas = 3; for (int i = 0; i < numLambdas; ++i) { - const real lambda = i / (numLambdas - 1.0); - auto lambdaChecker = thisChecker.checkCompound("Lambda", toString(lambda)); - testOneIfunc(&lambdaChecker, lambda); + const real lambda = i / (numLambdas - 1.0); + for (SoftcoreType c : EnumerationWrapper{}) + { + auto lambdaChecker = thisChecker.checkCompound("Lambda", toString(lambda)); + auto softcoreChecker = lambdaChecker.checkCompound("Sofcore", enumValueToString(c)); + testOneIfunc(&softcoreChecker, lambda, c); + } } } else { - testOneIfunc(&thisChecker, 0.0); + testOneIfunc(&thisChecker, 0.0, SoftcoreType::Beutler); } } }; diff --git a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_0.xml index 9e4ad67034..4d805e5fa7 100644 --- a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_0.xml +++ b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_0.xml @@ -4,97 +4,196 @@ - 0.21407271220614837 - -0.39771349695163671 - -0.21851037383566912 - 0.41875860652489377 - - 3 - - 0.030442842705220918 - 0.033210373860240998 - 0.035977905015261082 - - - 0.89301764058624677 - 1.7860352811724916 - 2.6790529217587382 - - - -0.92346048329146768 - -1.8192456550327325 - -2.7150308267739991 - - - - - 0 - 0 - 0 - - + + 0.21407271220614837 + -0.39771349695163671 + -0.21851037383566912 + 0.41875860652489377 + + 3 + + 0.030442842705220918 + 0.033210373860240998 + 0.035977905015261082 + + + 0.89301764058624677 + 1.7860352811724916 + 2.6790529217587382 + + + -0.92346048329146768 + -1.8192456550327325 + -2.7150308267739991 + + + + + 0 + 0 + 0 + + + + + 0.21407271220614837 + -0.39771349695163671 + -0.21407271220614837 + 0.39771349695163671 + + 3 + + 0.030442842705220918 + 0.033210373860240998 + 0.035977905015261082 + + + 0.89301764058624677 + 1.7860352811724916 + 2.6790529217587382 + + + -0.92346048329146768 + -1.8192456550327325 + -2.7150308267739991 + + + + + 0 + 0 + 0 + + + - 0.10595201107466379 - -0.19369895958475428 - -0.21402396676422034 - 0.39750692921973912 - - 3 - - 0.015221397582715825 - 0.016605160999326352 - 0.017988924415936882 - - - 0.42958890996342458 - 0.85917781992684816 - 1.2887667298902727 - - - -0.44481030754614043 - -0.87578298092617457 - -1.3067556543062095 - - - - - 0 - 0 - 0 - - + + 0.10595201107466379 + -0.19369895958475428 + -0.21402396676422034 + 0.39750692921973912 + + 3 + + 0.015221397582715825 + 0.016605160999326352 + 0.017988924415936882 + + + 0.42958890996342458 + 0.85917781992684816 + 1.2887667298902727 + + + -0.44481030754614043 + -0.87578298092617457 + -1.3067556543062095 + + + + + 0 + 0 + 0 + + + + + 0.10703635610307419 + -0.19885674847581836 + -0.21407271220614837 + 0.39771349695163671 + + 3 + + 0.015221421352610459 + 0.016605186930120499 + 0.017988952507630541 + + + 0.44650882029312339 + 0.89301764058624578 + 1.3395264608793691 + + + -0.46173024164573384 + -0.90962282751636625 + -1.3575154133869995 + + + + + 0 + 0 + 0 + + + - 0 - 0 - -0.20983019696952224 - 0.37749364747323017 - - 3 - - 0 - 0 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - - - - 0 - 0 - 0 - - + + 0 + 0 + -0.20983019696952224 + 0.37749364747323017 + + 3 + + 0 + 0 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + + + + 0 + 0 + 0 + + + + + 0 + 0 + -0.21407271220614837 + 0.39771349695163671 + + 3 + + 0 + 0 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + + + + 0 + 0 + 0 + + + diff --git a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_1.xml index 1af29241e3..98f2a224cd 100644 --- a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_1.xml +++ b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_1.xml @@ -4,97 +4,196 @@ - 0.1445520414957524 - -0.3979723893321509 - -0.14898844529427274 - 0.41901751034443802 - - 3 - - 0.010987624164811038 - 0.021975248329622051 - 0.14283911414254338 - - - 0.89301764058624677 - 1.7860352811724916 - 2.6790529217587382 - - - -0.9040052647510578 - -1.8080105295021136 - -2.8218920359012816 - - - - - -0.010987624164811038 - -0.021975248329622051 - -0.14283911414254338 - - + + 0.1445520414957524 + -0.3979723893321509 + -0.14898844529427274 + 0.41901751034443802 + + 3 + + 0.010987624164811038 + 0.021975248329622051 + 0.14283911414254338 + + + 0.89301764058624677 + 1.7860352811724916 + 2.6790529217587382 + + + -0.9040052647510578 + -1.8080105295021136 + -2.8218920359012816 + + + + + -0.010987624164811038 + -0.021975248329622051 + -0.14283911414254338 + + + + + 0.1445520414957524 + -0.3979723893321509 + -0.1445520414957524 + 0.3979723893321509 + + 3 + + 0.010987624164811038 + 0.021975248329622051 + 0.14283911414254338 + + + 0.89301764058624677 + 1.7860352811724916 + 2.6790529217587382 + + + -0.9040052647510578 + -1.8080105295021136 + -2.8218920359012816 + + + + + -0.010987624164811038 + -0.021975248329622051 + -0.14283911414254338 + + + - 0.071191990173256878 - -0.19382840291531345 - -0.14450329606174245 - 0.39776582160013413 - - 3 - - 0.0054936782176173184 - 0.010987356435234625 - 0.07141781682902508 - - - 0.42958890996342458 - 0.85917781992684816 - 1.2887667298902727 - - - -0.4350825881810419 - -0.87016517636208279 - -1.3601845467192979 - - - - - -0.0054936782176173184 - -0.010987356435234625 - -0.07141781682902508 - - + + 0.071191990173256878 + -0.19382840291531345 + -0.14450329606174245 + 0.39776582160013413 + + 3 + + 0.0054936782176173184 + 0.010987356435234625 + 0.07141781682902508 + + + 0.42958890996342458 + 0.85917781992684816 + 1.2887667298902727 + + + -0.4350825881810419 + -0.87016517636208279 + -1.3601845467192979 + + + + + -0.0054936782176173184 + -0.010987356435234625 + -0.07141781682902508 + + + + + 0.072276020747876202 + -0.19898619466607545 + -0.1445520414957524 + 0.3979723893321509 + + 3 + + 0.0054938120824055189 + 0.010987624164811026 + 0.071419557071271692 + + + 0.44650882029312339 + 0.89301764058624578 + 1.3395264608793691 + + + -0.4520026323755289 + -0.9040052647510568 + -1.4109460179506408 + + + + + -0.0054938120824055189 + -0.010987624164811026 + -0.071419557071271692 + + + - 0 - 0 - -0.14031078405845462 - 0.37775252841519097 - - 3 - - 0 - 0 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - - - - 0 - 0 - 0 - - + + 0 + 0 + -0.14031078405845462 + 0.37775252841519097 + + 3 + + 0 + 0 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + + + + 0 + 0 + 0 + + + + + 0 + 0 + -0.1445520414957524 + 0.3979723893321509 + + 3 + + 0 + 0 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + + + + 0 + 0 + 0 + + + diff --git a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.xml index c55987fc81..8501023b96 100644 --- a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.xml +++ b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.xml @@ -4,97 +4,196 @@ - -0.33407655239047818 - -0.79539132295421022 - 0.3385142675285866 - 0.83748154200529312 - - 3 - - 1.6088959673922179 - 3.2177919347844322 - 4.8266879021766504 - - - 0.89301764058624677 - 1.7860352811724916 - 2.6790529217587382 - - - -2.5019136079784645 - -5.0038272159569237 - -7.5057408239353887 - - - - - -1.6088959673922179 - -3.2177919347844322 - -4.8266879021766504 - - + + -0.33407655239047818 + -0.79539132295421022 + 0.3385142675285866 + 0.83748154200529312 + + 3 + + 1.6088959673922179 + 3.2177919347844322 + 4.8266879021766504 + + + 0.89301764058624677 + 1.7860352811724916 + 2.6790529217587382 + + + -2.5019136079784645 + -5.0038272159569237 + -7.5057408239353887 + + + + + -1.6088959673922179 + -3.2177919347844322 + -4.8266879021766504 + + + + + -0.33407655239047818 + -0.79539132295421022 + 0.33407655239047818 + 0.79539132295421022 + + 3 + + 1.6088959673922179 + 3.2177919347844322 + 4.8266879021766504 + + + 0.89301764058624677 + 1.7860352811724916 + 2.6790529217587382 + + + -2.5019136079784645 + -5.0038272159569237 + -7.5057408239353887 + + + + + -1.6088959673922179 + -3.2177919347844322 + -4.8266879021766504 + + + - -0.16595391778969223 - -0.38738008371883476 - 0.33402780694852929 - 0.79497818749041516 - - 3 - - 0.77157606087074149 - 1.5431521217414814 - 2.3147281826122228 - - - 0.42958890996342458 - 0.85917781992684816 - 1.2887667298902727 - - - -1.2011649708341661 - -2.4023299416683295 - -3.6034949125024953 - - - - - -0.77157606087074149 - -1.5431521217414814 - -2.3147281826122228 - - + + -0.16595391778969223 + -0.38738008371883476 + 0.33402780694852929 + 0.79497818749041516 + + 3 + + 0.77157606087074149 + 1.5431521217414814 + 2.3147281826122228 + + + 0.42958890996342458 + 0.85917781992684816 + 1.2887667298902727 + + + -1.2011649708341661 + -2.4023299416683295 + -3.6034949125024953 + + + + + -0.77157606087074149 + -1.5431521217414814 + -2.3147281826122228 + + + + + -0.16703827619523909 + -0.39769566147710511 + 0.33407655239047818 + 0.79539132295421022 + + 3 + + 0.80444798369610893 + 1.6088959673922161 + 2.4133439510883252 + + + 0.44650882029312339 + 0.89301764058624578 + 1.3395264608793691 + + + -1.2509568039892323 + -2.5019136079784619 + -3.7528704119676943 + + + + + -0.80444798369610893 + -1.6088959673922161 + -2.4133439510883252 + + + - 0 - 0 - 0.32983398364534788 - 0.75495162409282812 - - 3 - - 0 - 0 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - - - - 0 - 0 - 0 - - + + 0 + 0 + 0.32983398364534788 + 0.75495162409282812 + + 3 + + 0 + 0 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + + + + 0 + 0 + 0 + + + + + 0 + 0 + 0.33407654503379003 + 0.79539132295421022 + + 3 + + 0 + 0 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + + + + 0 + 0 + 0 + + + -- 2.22.0