From 7f52a6fe1e7eb9d904120a903b73bc1aa35f2330 Mon Sep 17 00:00:00 2001 From: Sebastian Kehl Date: Wed, 29 Sep 2021 10:49:41 +0200 Subject: [PATCH] Rename sc-scale-X-gapsys to sc-gapsys-scale-X. --- src/gromacs/fileio/tpxio.cpp | 8 ++-- .../gmxlib/nonbonded/nb_free_energy.cpp | 40 +++++++++---------- .../gmxlib/nonbonded/tests/nb_free_energy.cpp | 4 +- src/gromacs/gmxpreprocess/readir.cpp | 12 +++--- ...arametersWithValuesIncludingAssignment.xml | 4 +- .../GetIrTest_AcceptsElectricField.xml | 4 +- ...IrTest_AcceptsElectricFieldOscillating.xml | 4 +- .../GetIrTest_AcceptsElectricFieldPulsed.xml | 4 +- .../refdata/GetIrTest_AcceptsEmptyLines.xml | 4 +- .../GetIrTest_AcceptsImplicitSolventNo.xml | 4 +- .../GetIrTest_AcceptsKeyWithoutValue.xml | 4 +- .../tests/refdata/GetIrTest_AcceptsMimic.xml | 4 +- ...IrTest_HandlesDifferentKindsOfMdpLines.xml | 4 +- src/gromacs/listed_forces/pairs.cpp | 16 ++++---- src/gromacs/listed_forces/tests/pairs.cpp | 4 +- src/gromacs/mdtypes/inputrec.cpp | 16 ++++---- src/gromacs/mdtypes/inputrec.h | 4 +- src/gromacs/mdtypes/interaction_const.cpp | 4 +- src/gromacs/mdtypes/interaction_const.h | 4 +- 19 files changed, 74 insertions(+), 74 deletions(-) diff --git a/src/gromacs/fileio/tpxio.cpp b/src/gromacs/fileio/tpxio.cpp index 39943911fa..4694c7a3ea 100644 --- a/src/gromacs/fileio/tpxio.cpp +++ b/src/gromacs/fileio/tpxio.cpp @@ -626,15 +626,15 @@ static void do_fepvals(gmx::ISerializer* serializer, t_lambda* fepvals, int file if (file_version >= tpxv_SoftcoreGapsys) { serializer->doInt(reinterpret_cast(&fepvals->softcoreFunction)); - serializer->doReal(&fepvals->scScaleLinpointLJGapsys); - serializer->doReal(&fepvals->scScaleLinpointQGapsys); + serializer->doReal(&fepvals->scGapsysScaleLinpointLJ); + serializer->doReal(&fepvals->scGapsysScaleLinpointQ); serializer->doReal(&fepvals->scSigmaLJGapsys); } else { fepvals->softcoreFunction = SoftcoreType::Beutler; - fepvals->scScaleLinpointLJGapsys = 0.85; - fepvals->scScaleLinpointQGapsys = 0.3; + fepvals->scGapsysScaleLinpointLJ = 0.85; + fepvals->scGapsysScaleLinpointQ = 0.3; fepvals->scSigmaLJGapsys = 0.3; } diff --git a/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp index e9f138e572..ab1c251853 100644 --- a/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp +++ b/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp @@ -315,8 +315,8 @@ static void nb_free_energy_kernel(const t_nblist& const real gmx_unused sigma6_def = scParams.sigma6WithInvalidSigma; const real gmx_unused sigma6_min = scParams.sigma6Minimum; - const real gmx_unused scaleLinpointCoulGapsys = scParams.scaleLinpointCoulGapsys; - const real gmx_unused scaleLinpointVdWGapsys = scParams.scaleLinpointVdWGapsys; + const real gmx_unused gapsysScaleLinpointCoul = scParams.gapsysScaleLinpointCoul; + const real gmx_unused gapsysScaleLinpointVdW = scParams.gapsysScaleLinpointVdW; const real gmx_unused sigma6VdWGapsys = scParams.sigma6VdWGapsys; const bool gmx_unused doShiftForces = ((flags & GMX_NONBONDED_DO_SHIFTFORCE) != 0); @@ -500,9 +500,9 @@ static void nb_free_energy_kernel(const t_nblist& alignas(GMX_SIMD_ALIGNMENT) real gmx_unused preloadAlphaVdwEff[DataTypes::simdRealWidth]; alignas(GMX_SIMD_ALIGNMENT) real gmx_unused preloadAlphaCoulEff[DataTypes::simdRealWidth]; alignas(GMX_SIMD_ALIGNMENT) - real gmx_unused preloadScaleLinpointVdWGapsys[DataTypes::simdRealWidth]; + real gmx_unused preloadGapsysScaleLinpointVdW[DataTypes::simdRealWidth]; alignas(GMX_SIMD_ALIGNMENT) - real gmx_unused preloadScaleLinpointCoulGapsys[DataTypes::simdRealWidth]; + real gmx_unused preloadGapsysScaleLinpointCoul[DataTypes::simdRealWidth]; alignas(GMX_SIMD_ALIGNMENT) real gmx_unused preloadSigma6VdWGapsys[NSTATES][DataTypes::simdRealWidth]; alignas(GMX_SIMD_ALIGNMENT) real preloadLjPmeC6Grid[NSTATES][DataTypes::simdRealWidth]; @@ -515,8 +515,8 @@ static void nb_free_energy_kernel(const t_nblist& real gmx_unused preloadSigma6[NSTATES][DataTypes::simdRealWidth]; real gmx_unused preloadAlphaVdwEff[DataTypes::simdRealWidth]; real gmx_unused preloadAlphaCoulEff[DataTypes::simdRealWidth]; - real gmx_unused preloadScaleLinpointVdWGapsys[DataTypes::simdRealWidth]; - real gmx_unused preloadScaleLinpointCoulGapsys[DataTypes::simdRealWidth]; + real gmx_unused preloadGapsysScaleLinpointVdW[DataTypes::simdRealWidth]; + real gmx_unused preloadGapsysScaleLinpointCoul[DataTypes::simdRealWidth]; real gmx_unused preloadSigma6VdWGapsys[NSTATES][DataTypes::simdRealWidth]; real preloadLjPmeC6Grid[NSTATES][DataTypes::simdRealWidth]; #endif @@ -601,13 +601,13 @@ static void nb_free_energy_kernel(const t_nblist& const real c12B = nbfp[2 * typeIndices[STATE_B][s] + 1]; if (c12A > 0 && c12B > 0) { - preloadScaleLinpointVdWGapsys[s] = 0; - preloadScaleLinpointCoulGapsys[s] = 0; + preloadGapsysScaleLinpointVdW[s] = 0; + preloadGapsysScaleLinpointCoul[s] = 0; } else { - preloadScaleLinpointVdWGapsys[s] = scaleLinpointVdWGapsys; - preloadScaleLinpointCoulGapsys[s] = scaleLinpointCoulGapsys; + preloadGapsysScaleLinpointVdW[s] = gapsysScaleLinpointVdW; + preloadGapsysScaleLinpointCoul[s] = gapsysScaleLinpointCoul; } } } @@ -618,8 +618,8 @@ static void nb_free_energy_kernel(const t_nblist& preloadPairIncluded[s] = false; preloadAlphaVdwEff[s] = 0; preloadAlphaCoulEff[s] = 0; - preloadScaleLinpointVdWGapsys[s] = 0; - preloadScaleLinpointCoulGapsys[s] = 0; + preloadGapsysScaleLinpointVdW[s] = 0; + preloadGapsysScaleLinpointCoul[s] = 0; for (int i = 0; i < NSTATES; i++) { @@ -680,8 +680,8 @@ static void nb_free_energy_kernel(const t_nblist& RealType gmx_unused ljPmeC6Grid[NSTATES]; RealType gmx_unused alphaVdwEff; RealType gmx_unused alphaCoulEff; - RealType gmx_unused scaleLinpointVdWGapsysEff; - RealType gmx_unused scaleLinpointCoulGapsysEff; + RealType gmx_unused gapsysScaleLinpointVdWEff; + RealType gmx_unused gapsysScaleLinpointCoulEff; RealType gmx_unused sigmaVdWGapsysEff[NSTATES]; for (int i = 0; i < NSTATES; i++) { @@ -704,8 +704,8 @@ static void nb_free_energy_kernel(const t_nblist& } if constexpr (softcoreType == KernelSoftcoreType::Gapsys) { - scaleLinpointVdWGapsysEff = gmx::load(preloadScaleLinpointVdWGapsys); - scaleLinpointCoulGapsysEff = gmx::load(preloadScaleLinpointCoulGapsys); + gapsysScaleLinpointVdWEff = gmx::load(preloadGapsysScaleLinpointVdW); + gapsysScaleLinpointCoulEff = gmx::load(preloadGapsysScaleLinpointCoul); } // Avoid overflow of r^-12 at distances near zero @@ -814,7 +814,7 @@ static void nb_free_energy_kernel(const t_nblist& rCutoffCoul, LFC[i], DLF[i], - scaleLinpointCoulGapsysEff, + gapsysScaleLinpointCoulEff, sh_ewald, &fScalC[i], &vCoul[i], @@ -838,7 +838,7 @@ static void nb_free_energy_kernel(const t_nblist& rCutoffCoul, LFC[i], DLF[i], - scaleLinpointCoulGapsysEff, + gapsysScaleLinpointCoulEff, krf, crf, &fScalC[i], @@ -906,7 +906,7 @@ static void nb_free_energy_kernel(const t_nblist& LFV[i], DLF[i], sigmaVdWGapsysEff[i], - scaleLinpointVdWGapsysEff, + gapsysScaleLinpointVdWEff, repulsionShift, dispersionShift, &fScalV[i], @@ -1314,7 +1314,7 @@ static KernelFunction dispatchKernel(const bool scLambdasOrAlpha } else // Gapsys { - if (scParams.scaleLinpointCoulGapsys == 0 && scParams.scaleLinpointVdWGapsys == 0) + if (scParams.gapsysScaleLinpointCoul == 0 && scParams.gapsysScaleLinpointVdW == 0) { return (dispatchKernelOnScLambdasOrAlphasDifference( scLambdasOrAlphasDiffer, diff --git a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp index 686dd7d916..a733bac62b 100644 --- a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp +++ b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp @@ -235,8 +235,8 @@ public: fepVals_.sc_sigma = 0.3; fepVals_.sc_sigma_min = 0.3; fepVals_.bScCoul = true; - fepVals_.scScaleLinpointLJGapsys = 0.3; - fepVals_.scScaleLinpointQGapsys = 0.3; + fepVals_.scGapsysScaleLinpointLJ = 0.3; + fepVals_.scGapsysScaleLinpointQ = 0.3; fepVals_.scSigmaLJGapsys = 0.3; fepVals_.softcoreFunction = SoftcoreType::Beutler; } diff --git a/src/gromacs/gmxpreprocess/readir.cpp b/src/gromacs/gmxpreprocess/readir.cpp index 5470fb0355..0dee5892c1 100644 --- a/src/gromacs/gmxpreprocess/readir.cpp +++ b/src/gromacs/gmxpreprocess/readir.cpp @@ -853,21 +853,21 @@ void check_ir(const char* mdparin, if (fep->softcoreFunction == SoftcoreType::Gapsys) { - if (fep->scScaleLinpointQGapsys < 0.0) + if (fep->scGapsysScaleLinpointQ < 0.0) { sprintf(warn_buf, "sc_scale_linpoint_Q_gapsys is equal %g but must be >= 0", - fep->scScaleLinpointQGapsys); + fep->scGapsysScaleLinpointQ); warning_note(wi, warn_buf); } - if ((fep->scScaleLinpointLJGapsys < 0.0) || (fep->scScaleLinpointLJGapsys >= 1.0)) + if ((fep->scGapsysScaleLinpointLJ < 0.0) || (fep->scGapsysScaleLinpointLJ >= 1.0)) { sprintf(warn_buf, "sc_scale_linpoint_LJ_gapsys is equal %g but must be in [0,1) when used " "with " "sc_function=gapsys.", - fep->scScaleLinpointLJGapsys); + fep->scGapsysScaleLinpointLJ); warning_note(wi, warn_buf); } } @@ -2330,8 +2330,8 @@ void get_ir(const char* mdparin, fep->sc_r_power = get_ereal(&inp, "sc-r-power", 6.0, wi); fep->sc_sigma = get_ereal(&inp, "sc-sigma", 0.3, wi); fep->bScCoul = (getEnum(&inp, "sc-coul", wi) != Boolean::No); - fep->scScaleLinpointLJGapsys = get_ereal(&inp, "sc-scale-linpoint-LJ-gapsys", 0.85, wi); - fep->scScaleLinpointQGapsys = get_ereal(&inp, "sc-scale-linpoint-Q-gapsys", 0.3, wi); + fep->scGapsysScaleLinpointLJ = get_ereal(&inp, "sc-gapsys-scale-linpoint-LJ", 0.85, wi); + fep->scGapsysScaleLinpointQ = get_ereal(&inp, "sc-gapsys-scale-linpoint-Q", 0.3, wi); fep->scSigmaLJGapsys = get_ereal(&inp, "sc-sigma-LJ-gapsys", 0.3, wi); fep->dh_hist_size = get_eint(&inp, "dh_hist_size", 0, wi); fep->dh_hist_spacing = get_ereal(&inp, "dh_hist_spacing", 0.1, wi); diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml index ed5a7eb1fc..5af66ee0b5 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml @@ -255,8 +255,8 @@ sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-scale-linpoint-LJ-gapsys = 0.85 -sc-scale-linpoint-Q-gapsys = 0.3 +sc-gapsys-scale-linpoint-LJ = 0.85 +sc-gapsys-scale-linpoint-Q = 0.3 sc-sigma-LJ-gapsys = 0.3 separate-dhdl-file = yes dhdl-derivatives = yes diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml index 34dea51cca..c0c2dbf9e8 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml @@ -255,8 +255,8 @@ sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-scale-linpoint-LJ-gapsys = 0.85 -sc-scale-linpoint-Q-gapsys = 0.3 +sc-gapsys-scale-linpoint-LJ = 0.85 +sc-gapsys-scale-linpoint-Q = 0.3 sc-sigma-LJ-gapsys = 0.3 separate-dhdl-file = yes dhdl-derivatives = yes diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml index 9fc0ed9f50..79c8955092 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml @@ -255,8 +255,8 @@ sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-scale-linpoint-LJ-gapsys = 0.85 -sc-scale-linpoint-Q-gapsys = 0.3 +sc-gapsys-scale-linpoint-LJ = 0.85 +sc-gapsys-scale-linpoint-Q = 0.3 sc-sigma-LJ-gapsys = 0.3 separate-dhdl-file = yes dhdl-derivatives = yes diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml index 902a7b45fe..3c55959c1c 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml @@ -255,8 +255,8 @@ sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-scale-linpoint-LJ-gapsys = 0.85 -sc-scale-linpoint-Q-gapsys = 0.3 +sc-gapsys-scale-linpoint-LJ = 0.85 +sc-gapsys-scale-linpoint-Q = 0.3 sc-sigma-LJ-gapsys = 0.3 separate-dhdl-file = yes dhdl-derivatives = yes diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml index 5ca2760ed3..9637d6b04c 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml @@ -255,8 +255,8 @@ sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-scale-linpoint-LJ-gapsys = 0.85 -sc-scale-linpoint-Q-gapsys = 0.3 +sc-gapsys-scale-linpoint-LJ = 0.85 +sc-gapsys-scale-linpoint-Q = 0.3 sc-sigma-LJ-gapsys = 0.3 separate-dhdl-file = yes dhdl-derivatives = yes diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml index 5ca2760ed3..9637d6b04c 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml @@ -255,8 +255,8 @@ sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-scale-linpoint-LJ-gapsys = 0.85 -sc-scale-linpoint-Q-gapsys = 0.3 +sc-gapsys-scale-linpoint-LJ = 0.85 +sc-gapsys-scale-linpoint-Q = 0.3 sc-sigma-LJ-gapsys = 0.3 separate-dhdl-file = yes dhdl-derivatives = yes diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml index 5ca2760ed3..9637d6b04c 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml @@ -255,8 +255,8 @@ sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-scale-linpoint-LJ-gapsys = 0.85 -sc-scale-linpoint-Q-gapsys = 0.3 +sc-gapsys-scale-linpoint-LJ = 0.85 +sc-gapsys-scale-linpoint-Q = 0.3 sc-sigma-LJ-gapsys = 0.3 separate-dhdl-file = yes dhdl-derivatives = yes diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml index d8cff3f545..1f967c553d 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml @@ -255,8 +255,8 @@ sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-scale-linpoint-LJ-gapsys = 0.85 -sc-scale-linpoint-Q-gapsys = 0.3 +sc-gapsys-scale-linpoint-LJ = 0.85 +sc-gapsys-scale-linpoint-Q = 0.3 sc-sigma-LJ-gapsys = 0.3 separate-dhdl-file = yes dhdl-derivatives = yes diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml index c7b68c0a8b..578a3943b3 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml @@ -255,8 +255,8 @@ sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-scale-linpoint-LJ-gapsys = 0.85 -sc-scale-linpoint-Q-gapsys = 0.3 +sc-gapsys-scale-linpoint-LJ = 0.85 +sc-gapsys-scale-linpoint-Q = 0.3 sc-sigma-LJ-gapsys = 0.3 separate-dhdl-file = yes dhdl-derivatives = yes diff --git a/src/gromacs/listed_forces/pairs.cpp b/src/gromacs/listed_forces/pairs.cpp index 12b22f51c3..33f2366d4f 100644 --- a/src/gromacs/listed_forces/pairs.cpp +++ b/src/gromacs/listed_forces/pairs.cpp @@ -201,7 +201,7 @@ static real free_energy_evaluate_single(real real fscal_vdw[2], fscal_elec[2]; real velec[2], vvdw[2]; real dvdl_elec[2], dvdl_vdw[2]; - real scaleLinpointCoulGapsys, scaleLinpointVdWGapsys, sigma6VdWGapsys[2]; + real gapsysScaleLinpointCoul, gapsysScaleLinpointVdW, sigma6VdWGapsys[2]; real rQ, rLJ; real scaleDvdlRCoul; int i, ntab; @@ -277,13 +277,13 @@ static real free_energy_evaluate_single(real /* only use softcore if one of the states has a zero endstate - softcore is for avoiding infinities!*/ if ((c12[0] > 0) && (c12[1] > 0)) { - scaleLinpointVdWGapsys = 0; - scaleLinpointCoulGapsys = 0; + gapsysScaleLinpointVdW = 0; + gapsysScaleLinpointCoul = 0; } else { - scaleLinpointVdWGapsys = scParams.scaleLinpointVdWGapsys; - scaleLinpointCoulGapsys = scParams.scaleLinpointCoulGapsys; + gapsysScaleLinpointVdW = scParams.gapsysScaleLinpointVdW; + gapsysScaleLinpointCoul = scParams.gapsysScaleLinpointCoul; } } @@ -319,7 +319,7 @@ static real free_energy_evaluate_single(real if ((facel != 0) && (LFC[i] < 1)) { rQ = gmx::sixthroot(one - LFC[i]) * (one + std::fabs(qq[i] / facel)); - rQ *= scaleLinpointCoulGapsys; + rQ *= gapsysScaleLinpointCoul; } else { @@ -389,7 +389,7 @@ static real free_energy_evaluate_single(real { rLJ = gmx::sixthroot(c_twentySixSeventh * sigma6VdWGapsys[i] * (one - LFV[i])); - rLJ *= scaleLinpointVdWGapsys; + rLJ *= gapsysScaleLinpointVdW; } else { @@ -733,7 +733,7 @@ static real do_pairs_general(int ftype, } else // Gapsys { - if (scParams.scaleLinpointCoulGapsys == 0 && scParams.scaleLinpointVdWGapsys == 0) + if (scParams.gapsysScaleLinpointCoul == 0 && scParams.gapsysScaleLinpointVdW == 0) { fscal = free_energy_evaluate_single( r2, diff --git a/src/gromacs/listed_forces/tests/pairs.cpp b/src/gromacs/listed_forces/tests/pairs.cpp index f80402cf6c..a53d531f52 100644 --- a/src/gromacs/listed_forces/tests/pairs.cpp +++ b/src/gromacs/listed_forces/tests/pairs.cpp @@ -169,8 +169,8 @@ public: fepVals_.sc_sigma = 0.3; fepVals_.sc_sigma_min = 0.3; fepVals_.bScCoul = true; - fepVals_.scScaleLinpointLJGapsys = 0.3; - fepVals_.scScaleLinpointQGapsys = 0.3; + fepVals_.scGapsysScaleLinpointLJ = 0.3; + fepVals_.scGapsysScaleLinpointQ = 0.3; fepVals_.scSigmaLJGapsys = 0.3; fepVals_.softcoreFunction = SoftcoreType::Beutler; diff --git a/src/gromacs/mdtypes/inputrec.cpp b/src/gromacs/mdtypes/inputrec.cpp index 97cd3ab741..60f47d9760 100644 --- a/src/gromacs/mdtypes/inputrec.cpp +++ b/src/gromacs/mdtypes/inputrec.cpp @@ -601,8 +601,8 @@ static void pr_fepvals(FILE* fp, int indent, const t_lambda* fep, gmx_bool bMDPf PS("separate-dhdl-file", enumValueToString(fep->separate_dhdl_file)); PS("dhdl-derivatives", enumValueToString(fep->dhdl_derivatives)); PS("sc-function", enumValueToString(fep->softcoreFunction)); - PR("sc-scale-linpoint-LJ-gapsys", fep->scScaleLinpointLJGapsys); - PR("sc-scale-linpoint-Q-gapsys", fep->scScaleLinpointQGapsys); + PR("sc-gapsys-scale-linpoint-LJ", fep->scGapsysScaleLinpointLJ); + PR("sc-gapsys-scale-linpoint-Q", fep->scGapsysScaleLinpointQ); PR("sc-sigma-LJ-gapsys", fep->scSigmaLJGapsys); }; @@ -1354,17 +1354,17 @@ static void cmp_fepvals(FILE* fp, const t_lambda* fep1, const t_lambda* fep2, re cmp_double(fp, "inputrec->dh_hist_spacing", -1, fep1->dh_hist_spacing, fep2->dh_hist_spacing, ftol, abstol); cmpEnum(fp, "inputrec->fepvals->softcoreFunction", fep1->softcoreFunction, fep2->softcoreFunction); cmp_real(fp, - "inputrec->fepvals->scScaleLinpointLJGapsys", + "inputrec->fepvals->scGapsysScaleLinpointLJ", -1, - fep1->scScaleLinpointLJGapsys, - fep2->scScaleLinpointLJGapsys, + fep1->scGapsysScaleLinpointLJ, + fep2->scGapsysScaleLinpointLJ, ftol, abstol); cmp_real(fp, - "inputrec->fepvals->scScaleLinpointQGapsys", + "inputrec->fepvals->scGapsysScaleLinpointQ", -1, - fep1->scScaleLinpointQGapsys, - fep2->scScaleLinpointQGapsys, + fep1->scGapsysScaleLinpointQ, + fep2->scGapsysScaleLinpointQ, ftol, abstol); cmp_real(fp, "inputrec->fepvals->scSigmaLJGapsys", -1, fep1->scSigmaLJGapsys, fep2->scSigmaLJGapsys, ftol, abstol); diff --git a/src/gromacs/mdtypes/inputrec.h b/src/gromacs/mdtypes/inputrec.h index 404d486821..c1407fe575 100644 --- a/src/gromacs/mdtypes/inputrec.h +++ b/src/gromacs/mdtypes/inputrec.h @@ -146,9 +146,9 @@ struct t_lambda //! The specific soft-core function to use SoftcoreType softcoreFunction = SoftcoreType::Beutler; //! scale for the linearization point for the vdw interaction with gapsys soft-core - real scScaleLinpointLJGapsys = 0.85; + real scGapsysScaleLinpointLJ = 0.85; //! scale for the linearization point for the coulomb interaction with gapsys soft-core - real scScaleLinpointQGapsys = 0.3; + real scGapsysScaleLinpointQ = 0.3; //! lower bound for c12/c6 in gapsys soft-core real scSigmaLJGapsys = 0.3; //! Whether to print the dvdl term associated with this term; if it is not specified as separate, it is lumped with the FEP term diff --git a/src/gromacs/mdtypes/interaction_const.cpp b/src/gromacs/mdtypes/interaction_const.cpp index 0db07b5eb9..1f7638a2c7 100644 --- a/src/gromacs/mdtypes/interaction_const.cpp +++ b/src/gromacs/mdtypes/interaction_const.cpp @@ -55,8 +55,8 @@ interaction_const_t::SoftCoreParameters::SoftCoreParameters(const t_lambda& fepv sigma6WithInvalidSigma(gmx::power6(fepvals.sc_sigma)), sigma6Minimum(fepvals.bScCoul ? gmx::power6(fepvals.sc_sigma_min) : 0), softcoreType(fepvals.softcoreFunction), - scaleLinpointVdWGapsys(fepvals.scScaleLinpointLJGapsys), - scaleLinpointCoulGapsys(fepvals.scScaleLinpointQGapsys), + gapsysScaleLinpointVdW(fepvals.scGapsysScaleLinpointLJ), + gapsysScaleLinpointCoul(fepvals.scGapsysScaleLinpointQ), sigma6VdWGapsys(gmx::power6(fepvals.scSigmaLJGapsys)) { // This is checked during tpr reading, so we can assert here diff --git a/src/gromacs/mdtypes/interaction_const.h b/src/gromacs/mdtypes/interaction_const.h index 035cda1dbe..79417c41f5 100644 --- a/src/gromacs/mdtypes/interaction_const.h +++ b/src/gromacs/mdtypes/interaction_const.h @@ -130,9 +130,9 @@ struct interaction_const_t // soft-core function SoftcoreType softcoreType; // (gapsys sc) linearization point scaling for vdW interactions - real scaleLinpointVdWGapsys; + real gapsysScaleLinpointVdW; // (gapsys sc) linearization point scaling for Coulomb interactions - real scaleLinpointCoulGapsys; + real gapsysScaleLinpointCoul; // (gapsys sc) lower bound/replacement for c12/c6 in vdw interactions real sigma6VdWGapsys; }; -- 2.22.0