Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.

diff --git a/src/gromacs/fileio/tpxio.cpp b/src/gromacs/fileio/tpxio.cpp
index 4694c7a3ea8db9e93bb2a3de31bf416fc7ef2315..c71bc38f2d61fb76e2c819076d47ef62d6198be3 100644 (file)
--- a/src/gromacs/fileio/tpxio.cpp
+++ b/src/gromacs/fileio/tpxio.cpp
@@ -628,14 +628,14 @@ static void do_fepvals(gmx::ISerializer* serializer, t_lambda* fepvals, int file
         serializer->doInt(reinterpret_cast<int*>(&fepvals->softcoreFunction));
         serializer->doReal(&fepvals->scGapsysScaleLinpointLJ);
         serializer->doReal(&fepvals->scGapsysScaleLinpointQ);
-        serializer->doReal(&fepvals->scSigmaLJGapsys);
+        serializer->doReal(&fepvals->scGapsysSigmaLJ);
     }
     else
     {
         fepvals->softcoreFunction        = SoftcoreType::Beutler;
         fepvals->scGapsysScaleLinpointLJ = 0.85;
         fepvals->scGapsysScaleLinpointQ  = 0.3;
-        fepvals->scSigmaLJGapsys         = 0.3;
+        fepvals->scGapsysSigmaLJ         = 0.3;
     }
 
     /* handle lambda_neighbors */

diff --git a/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
index ab1c25185367170939c1ca464888e39f1c14c065..8e0ce26e43b4fc4160132d25cd40502528ca14b0 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
+++ b/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
@@ -317,7 +317,7 @@ static void nb_free_energy_kernel(const t_nblist&
 
     const real gmx_unused gapsysScaleLinpointCoul = scParams.gapsysScaleLinpointCoul;
     const real gmx_unused gapsysScaleLinpointVdW  = scParams.gapsysScaleLinpointVdW;
-    const real gmx_unused sigma6VdWGapsys         = scParams.sigma6VdWGapsys;
+    const real gmx_unused gapsysSigma6VdW         = scParams.gapsysSigma6VdW;
 
     const bool gmx_unused doShiftForces = ((flags & GMX_NONBONDED_DO_SHIFTFORCE) != 0);
     const bool            doPotential   = ((flags & GMX_NONBONDED_DO_POTENTIAL) != 0);
@@ -504,7 +504,7 @@ static void nb_free_energy_kernel(const t_nblist&
             alignas(GMX_SIMD_ALIGNMENT)
                     real gmx_unused preloadGapsysScaleLinpointCoul[DataTypes::simdRealWidth];
             alignas(GMX_SIMD_ALIGNMENT)
-                    real gmx_unused preloadSigma6VdWGapsys[NSTATES][DataTypes::simdRealWidth];
+                    real gmx_unused preloadGapsysSigma6VdW[NSTATES][DataTypes::simdRealWidth];
             alignas(GMX_SIMD_ALIGNMENT) real preloadLjPmeC6Grid[NSTATES][DataTypes::simdRealWidth];
 #else
             real            preloadPairIsValid[DataTypes::simdRealWidth];
@@ -517,7 +517,7 @@ static void nb_free_energy_kernel(const t_nblist&
             real gmx_unused preloadAlphaCoulEff[DataTypes::simdRealWidth];
             real gmx_unused preloadGapsysScaleLinpointVdW[DataTypes::simdRealWidth];
             real gmx_unused preloadGapsysScaleLinpointCoul[DataTypes::simdRealWidth];
-            real gmx_unused preloadSigma6VdWGapsys[NSTATES][DataTypes::simdRealWidth];
+            real gmx_unused preloadGapsysSigma6VdW[NSTATES][DataTypes::simdRealWidth];
             real            preloadLjPmeC6Grid[NSTATES][DataTypes::simdRealWidth];
 #endif
             for (int s = 0; s < DataTypes::simdRealWidth; s++)
@@ -570,11 +570,11 @@ static void nb_free_energy_kernel(const t_nblist&
                             if (c6 > 0 && c12 > 0)
                             {
                                 /* c12 is stored scaled with 12.0 and c6 is scaled with 6.0 - correct for this */
-                                preloadSigma6VdWGapsys[i][s] = 0.5_real * c12 / c6;
+                                preloadGapsysSigma6VdW[i][s] = 0.5_real * c12 / c6;
                             }
                             else
                             {
-                                preloadSigma6VdWGapsys[i][s] = sigma6VdWGapsys;
+                                preloadGapsysSigma6VdW[i][s] = gapsysSigma6VdW;
                             }
                         }
                     }
@@ -628,7 +628,7 @@ static void nb_free_energy_kernel(const t_nblist&
                         preloadLjPmeC6Grid[i][s]     = 0;
                         preloadQq[i][s]              = 0;
                         preloadSigma6[i][s]          = 0;
-                        preloadSigma6VdWGapsys[i][s] = 0;
+                        preloadGapsysSigma6VdW[i][s] = 0;
                     }
                 }
             }
@@ -682,7 +682,7 @@ static void nb_free_energy_kernel(const t_nblist&
             RealType gmx_unused alphaCoulEff;
             RealType gmx_unused gapsysScaleLinpointVdWEff;
             RealType gmx_unused gapsysScaleLinpointCoulEff;
-            RealType gmx_unused sigmaVdWGapsysEff[NSTATES];
+            RealType gmx_unused gapsysSigma6VdWEff[NSTATES];
             for (int i = 0; i < NSTATES; i++)
             {
                 gmx::gatherLoadTranspose<2>(nbfp.data(), typeIndices[i], &c6[i], &c12[i]);
@@ -694,7 +694,7 @@ static void nb_free_energy_kernel(const t_nblist&
                 }
                 if constexpr (softcoreType == KernelSoftcoreType::Gapsys)
                 {
-                    sigmaVdWGapsysEff[i] = gmx::load<RealType>(preloadSigma6VdWGapsys[i]);
+                    gapsysSigma6VdWEff[i] = gmx::load<RealType>(preloadGapsysSigma6VdW[i]);
                 }
             }
             if constexpr (softcoreType == KernelSoftcoreType::Beutler)
@@ -905,7 +905,7 @@ static void nb_free_energy_kernel(const t_nblist&
                                                                rSq,
                                                                LFV[i],
                                                                DLF[i],
-                                                               sigmaVdWGapsysEff[i],
+                                                               gapsysSigma6VdWEff[i],
                                                                gapsysScaleLinpointVdWEff,
                                                                repulsionShift,
                                                                dispersionShift,

diff --git a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
index a733bac62b0d78f06f76a2fcd5a0932edf3e9353..01af68c47127bb8745a65f8e6e197f0ceda8ea38 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
+++ b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
@@ -237,7 +237,7 @@ public:
         fepVals_.bScCoul                 = true;
         fepVals_.scGapsysScaleLinpointLJ = 0.3;
         fepVals_.scGapsysScaleLinpointQ  = 0.3;
-        fepVals_.scSigmaLJGapsys         = 0.3;
+        fepVals_.scGapsysSigmaLJ         = 0.3;
         fepVals_.softcoreFunction        = SoftcoreType::Beutler;
     }
 

diff --git a/src/gromacs/gmxpreprocess/readir.cpp b/src/gromacs/gmxpreprocess/readir.cpp
index 0dee5892c1804b44a407d4741a9f3af1474642b4..1db9d36ae7d3cbf2a2bcd9fc0d5dff6198fee4b5 100644 (file)
--- a/src/gromacs/gmxpreprocess/readir.cpp
+++ b/src/gromacs/gmxpreprocess/readir.cpp
@@ -2332,7 +2332,7 @@ void get_ir(const char*     mdparin,
     fep->bScCoul                 = (getEnum<Boolean>(&inp, "sc-coul", wi) != Boolean::No);
     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->scGapsysSigmaLJ         = get_ereal(&inp, "sc-gapsys-sigma-LJ", 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);
     fep->separate_dhdl_file      = getEnum<SeparateDhdlFile>(&inp, "separate-dhdl-file", wi);

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml
index 5af66ee0b58d155760ad3b8d2d022e6aea1bf245..9641432a595dd479ba37797c34a3998c5d62a647 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml
@@ -257,7 +257,7 @@ sc-sigma                 = 0.3
 sc-coul                  = no
 sc-gapsys-scale-linpoint-LJ = 0.85
 sc-gapsys-scale-linpoint-Q = 0.3
-sc-sigma-LJ-gapsys       = 0.3
+sc-gapsys-sigma-LJ       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes
 dh_hist_size             = 0

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml
index c0c2dbf9e83ca1802f0f58dfae093c37f3a8d4c1..bc058c8b9bb9577614a932c433f9cd3131769149 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml
@@ -257,7 +257,7 @@ sc-sigma                 = 0.3
 sc-coul                  = no
 sc-gapsys-scale-linpoint-LJ = 0.85
 sc-gapsys-scale-linpoint-Q = 0.3
-sc-sigma-LJ-gapsys       = 0.3
+sc-gapsys-sigma-LJ       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes
 dh_hist_size             = 0

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml
index 79c8955092e2591c52c917e4a23374358a0d7f38..7c7fcaf4ad068171b6313c4865c038b56b0eee36 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml
@@ -257,7 +257,7 @@ sc-sigma                 = 0.3
 sc-coul                  = no
 sc-gapsys-scale-linpoint-LJ = 0.85
 sc-gapsys-scale-linpoint-Q = 0.3
-sc-sigma-LJ-gapsys       = 0.3
+sc-gapsys-sigma-LJ       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes
 dh_hist_size             = 0

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml
index 3c55959c1c4ea2ef73ee4fa3c01ccb0491b8af26..89ec917ade8befff90abec372e6e3c65ab7e40e9 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml
@@ -257,7 +257,7 @@ sc-sigma                 = 0.3
 sc-coul                  = no
 sc-gapsys-scale-linpoint-LJ = 0.85
 sc-gapsys-scale-linpoint-Q = 0.3
-sc-sigma-LJ-gapsys       = 0.3
+sc-gapsys-sigma-LJ       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes
 dh_hist_size             = 0

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml
index 9637d6b04c2421bfbec7538f98dcb7af05b5ece4..33b334afaadae25af5a47095ce4f9aa3a4ac039c 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml
@@ -257,7 +257,7 @@ sc-sigma                 = 0.3
 sc-coul                  = no
 sc-gapsys-scale-linpoint-LJ = 0.85
 sc-gapsys-scale-linpoint-Q = 0.3
-sc-sigma-LJ-gapsys       = 0.3
+sc-gapsys-sigma-LJ       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes
 dh_hist_size             = 0

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml
index 9637d6b04c2421bfbec7538f98dcb7af05b5ece4..33b334afaadae25af5a47095ce4f9aa3a4ac039c 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml
@@ -257,7 +257,7 @@ sc-sigma                 = 0.3
 sc-coul                  = no
 sc-gapsys-scale-linpoint-LJ = 0.85
 sc-gapsys-scale-linpoint-Q = 0.3
-sc-sigma-LJ-gapsys       = 0.3
+sc-gapsys-sigma-LJ       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes
 dh_hist_size             = 0

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml
index 9637d6b04c2421bfbec7538f98dcb7af05b5ece4..33b334afaadae25af5a47095ce4f9aa3a4ac039c 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml
@@ -257,7 +257,7 @@ sc-sigma                 = 0.3
 sc-coul                  = no
 sc-gapsys-scale-linpoint-LJ = 0.85
 sc-gapsys-scale-linpoint-Q = 0.3
-sc-sigma-LJ-gapsys       = 0.3
+sc-gapsys-sigma-LJ       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes
 dh_hist_size             = 0

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml
index 1f967c553d1ec8431a475f8cad006a2337f4186e..c61ad8c4d12eeaaf7bcaca0c3000dc3adfa864b2 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml
@@ -257,7 +257,7 @@ sc-sigma                 = 0.3
 sc-coul                  = no
 sc-gapsys-scale-linpoint-LJ = 0.85
 sc-gapsys-scale-linpoint-Q = 0.3
-sc-sigma-LJ-gapsys       = 0.3
+sc-gapsys-sigma-LJ       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes
 dh_hist_size             = 0

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml
index 578a3943b3c7aad7e76f899c891c4175171d9776..7814bd16c2302a8a6ab004a1623f1e2458c35636 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml
@@ -257,7 +257,7 @@ sc-sigma                 = 0.3
 sc-coul                  = no
 sc-gapsys-scale-linpoint-LJ = 0.85
 sc-gapsys-scale-linpoint-Q = 0.3
-sc-sigma-LJ-gapsys       = 0.3
+sc-gapsys-sigma-LJ       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes
 dh_hist_size             = 0

diff --git a/src/gromacs/listed_forces/pairs.cpp b/src/gromacs/listed_forces/pairs.cpp
index 33f2366d4ff64f6fa0835dfcd502aabc3d5fe677..4d2d7ae88238db4c13c0887bcc170d266ed0695d 100644 (file)
--- 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       gapsysScaleLinpointCoul, gapsysScaleLinpointVdW, sigma6VdWGapsys[2];
+    real       gapsysScaleLinpointCoul, gapsysScaleLinpointVdW, gapsysSigma6VdW[2];
     real       rQ, rLJ;
     real       scaleDvdlRCoul;
     int        i, ntab;
@@ -249,11 +249,11 @@ static real free_energy_evaluate_single(real
                 /* The c6 & c12 coefficients now contain the constants 6.0 and 12.0, respectively.
                  * Correct for this by multiplying with (1/12.0)/(1/6.0)=6.0/12.0=0.5.
                  */
-                sigma6VdWGapsys[i] = half * c12[i] / c6[i];
+                gapsysSigma6VdW[i] = half * c12[i] / c6[i];
             }
             else
             {
-                sigma6VdWGapsys[i] = scParams.sigma6VdWGapsys;
+                gapsysSigma6VdW[i] = scParams.gapsysSigma6VdW;
             }
         }
     }
@@ -388,7 +388,7 @@ static real free_energy_evaluate_single(real
                 if (LFV[i] < 1)
                 {
 
-                    rLJ = gmx::sixthroot(c_twentySixSeventh * sigma6VdWGapsys[i] * (one - LFV[i]));
+                    rLJ = gmx::sixthroot(c_twentySixSeventh * gapsysSigma6VdW[i] * (one - LFV[i]));
                     rLJ *= gapsysScaleLinpointVdW;
                 }
                 else

diff --git a/src/gromacs/listed_forces/tests/pairs.cpp b/src/gromacs/listed_forces/tests/pairs.cpp
index a53d531f526d6f47ac40ceacaf74a376c464d51f..196af1d57c729f66c16b8c361cea450dfa3feb53 100644 (file)
--- a/src/gromacs/listed_forces/tests/pairs.cpp
+++ b/src/gromacs/listed_forces/tests/pairs.cpp
@@ -171,7 +171,7 @@ public:
         fepVals_.bScCoul                 = true;
         fepVals_.scGapsysScaleLinpointLJ = 0.3;
         fepVals_.scGapsysScaleLinpointQ  = 0.3;
-        fepVals_.scSigmaLJGapsys         = 0.3;
+        fepVals_.scGapsysSigmaLJ         = 0.3;
         fepVals_.softcoreFunction        = SoftcoreType::Beutler;
 
         fr_.ic = std::make_unique<interaction_const_t>();

diff --git a/src/gromacs/mdtypes/inputrec.cpp b/src/gromacs/mdtypes/inputrec.cpp
index 60f47d97607d4a881085ce47bfb73eea1169642b..e1efc6756e4461b33ccc6411362072046f4fd8d8 100644 (file)
--- a/src/gromacs/mdtypes/inputrec.cpp
+++ b/src/gromacs/mdtypes/inputrec.cpp
@@ -603,7 +603,7 @@ static void pr_fepvals(FILE* fp, int indent, const t_lambda* fep, gmx_bool bMDPf
     PS("sc-function", enumValueToString(fep->softcoreFunction));
     PR("sc-gapsys-scale-linpoint-LJ", fep->scGapsysScaleLinpointLJ);
     PR("sc-gapsys-scale-linpoint-Q", fep->scGapsysScaleLinpointQ);
-    PR("sc-sigma-LJ-gapsys", fep->scSigmaLJGapsys);
+    PR("sc-gapsys-sigma-LJ", fep->scGapsysSigmaLJ);
 };
 
 static void pr_pull(FILE* fp, int indent, const pull_params_t& pull)
@@ -1367,7 +1367,7 @@ static void cmp_fepvals(FILE* fp, const t_lambda* fep1, const t_lambda* fep2, re
              fep2->scGapsysScaleLinpointQ,
              ftol,
              abstol);
-    cmp_real(fp, "inputrec->fepvals->scSigmaLJGapsys", -1, fep1->scSigmaLJGapsys, fep2->scSigmaLJGapsys, ftol, abstol);
+    cmp_real(fp, "inputrec->fepvals->scGapsysSigmaLJ", -1, fep1->scGapsysSigmaLJ, fep2->scGapsysSigmaLJ, ftol, abstol);
 }
 
 void cmp_inputrec(FILE* fp, const t_inputrec* ir1, const t_inputrec* ir2, real ftol, real abstol)

diff --git a/src/gromacs/mdtypes/inputrec.h b/src/gromacs/mdtypes/inputrec.h
index c1407fe5750dbf60bf5735e5e5aeca78d45e1fdc..a7e8e9c4e4833756e369109b0144bfbe5ed47123 100644 (file)
--- a/src/gromacs/mdtypes/inputrec.h
+++ b/src/gromacs/mdtypes/inputrec.h
@@ -150,7 +150,7 @@ struct t_lambda
     //! scale for the linearization point for the coulomb interaction with gapsys soft-core
     real scGapsysScaleLinpointQ = 0.3;
     //! lower bound for c12/c6 in gapsys soft-core
-    real scSigmaLJGapsys = 0.3;
+    real scGapsysSigmaLJ = 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
     gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, bool> separate_dvdl;
     //! Whether to write a separate dhdl.xvg file note: NOT a gmx_bool, but an enum

diff --git a/src/gromacs/mdtypes/interaction_const.cpp b/src/gromacs/mdtypes/interaction_const.cpp
index 1f7638a2c71a5895804bbf921e16ebbe7eefd490..e2f299679c45d245ba1a6bb21863f76d9bd4d39d 100644 (file)
--- a/src/gromacs/mdtypes/interaction_const.cpp
+++ b/src/gromacs/mdtypes/interaction_const.cpp
@@ -57,7 +57,7 @@ interaction_const_t::SoftCoreParameters::SoftCoreParameters(const t_lambda& fepv
     softcoreType(fepvals.softcoreFunction),
     gapsysScaleLinpointVdW(fepvals.scGapsysScaleLinpointLJ),
     gapsysScaleLinpointCoul(fepvals.scGapsysScaleLinpointQ),
-    sigma6VdWGapsys(gmx::power6(fepvals.scSigmaLJGapsys))
+    gapsysSigma6VdW(gmx::power6(fepvals.scGapsysSigmaLJ))
 {
     // This is checked during tpr reading, so we can assert here
     GMX_RELEASE_ASSERT(fepvals.sc_r_power == 6.0, "We only support soft-core r-power 6");

diff --git a/src/gromacs/mdtypes/interaction_const.h b/src/gromacs/mdtypes/interaction_const.h
index 79417c41f5f0c9c3b15d43b08dd51e284f50b090..6f10441c002dc600110f9a5f3d0d6fa6513efeb2 100644 (file)
--- a/src/gromacs/mdtypes/interaction_const.h
+++ b/src/gromacs/mdtypes/interaction_const.h
@@ -134,7 +134,7 @@ struct interaction_const_t
         // (gapsys sc) linearization point scaling for Coulomb interactions
         real gapsysScaleLinpointCoul;
         // (gapsys sc) lower bound/replacement for c12/c6 in vdw interactions
-        real sigma6VdWGapsys;
+        real gapsysSigma6VdW;
     };
 
     /* VdW */