Introduce explicit parameters for gapsys-sc.

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / readir.cpp

diff --git a/src/gromacs/gmxpreprocess/readir.cpp b/src/gromacs/gmxpreprocess/readir.cpp
index 99e02def68acd050bc6241b535c7534e8a01bead..c5873ab705eb2e5ba15787c03aa2cb3f0e925546 100644 (file)
--- a/src/gromacs/gmxpreprocess/readir.cpp
+++ b/src/gromacs/gmxpreprocess/readir.cpp
@@ -2322,19 +2322,22 @@ void get_ir(const char*     mdparin,
             setStringEntry(&inp, "temperature-lambdas", "");
     fep->lambda_neighbors = get_eint(&inp, "calc-lambda-neighbors", 1, wi);
     setStringEntry(&inp, "init-lambda-weights", inputrecStrings->lambda_weights, nullptr);
-    fep->edHdLPrintEnergy   = getEnum<FreeEnergyPrintEnergy>(&inp, "dhdl-print-energy", wi);
-    fep->softcoreFunction   = getEnum<SoftcoreType>(&inp, "sc-function", wi);
-    fep->sc_alpha           = get_ereal(&inp, "sc-alpha", 0.0, wi);
-    fep->sc_power           = get_eint(&inp, "sc-power", 1, wi);
-    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<Boolean>(&inp, "sc-coul", wi) != Boolean::No);
-    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);
-    fep->dhdl_derivatives   = getEnum<DhDlDerivativeCalculation>(&inp, "dhdl-derivatives", 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->edHdLPrintEnergy        = getEnum<FreeEnergyPrintEnergy>(&inp, "dhdl-print-energy", wi);
+    fep->softcoreFunction        = getEnum<SoftcoreType>(&inp, "sc-function", wi);
+    fep->sc_alpha                = get_ereal(&inp, "sc-alpha", 0.0, wi);
+    fep->sc_power                = get_eint(&inp, "sc-power", 1, wi);
+    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<Boolean>(&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->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);
+    fep->separate_dhdl_file      = getEnum<SeparateDhdlFile>(&inp, "separate-dhdl-file", wi);
+    fep->dhdl_derivatives        = getEnum<DhDlDerivativeCalculation>(&inp, "dhdl-derivatives", 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);
 
     /* Non-equilibrium MD stuff */
     printStringNewline(&inp, "Non-equilibrium MD stuff");