Add gapsys softcore function.

[alexxy/gromacs.git] / src / gromacs / mdtypes / inputrec.cpp

diff --git a/src/gromacs/mdtypes/inputrec.cpp b/src/gromacs/mdtypes/inputrec.cpp
index fa8a7804fa705da8a0d902871d4dd1ce175ed9bb..87f03085e8cc40df25e5676eea0ead8b902972d5 100644 (file)
--- a/src/gromacs/mdtypes/inputrec.cpp
+++ b/src/gromacs/mdtypes/inputrec.cpp
@@ -600,6 +600,7 @@ static void pr_fepvals(FILE* fp, int indent, const t_lambda* fep, gmx_bool bMDPf
     PD("dh-hist-spacing", fep->dh_hist_spacing);
     PS("separate-dhdl-file", enumValueToString(fep->separate_dhdl_file));
     PS("dhdl-derivatives", enumValueToString(fep->dhdl_derivatives));
+    PS("sc-function", enumValueToString(fep->softcoreFunction));
 };
 
 static void pr_pull(FILE* fp, int indent, const pull_params_t& pull)
@@ -1346,6 +1347,7 @@ static void cmp_fepvals(FILE* fp, const t_lambda* fep1, const t_lambda* fep2, re
     cmp_bool(fp, "inputrec->fepvals->bScCoul", -1, fep1->bScCoul, fep1->bScCoul);
     cmpEnum(fp, "inputrec->separate_dhdl_file", fep1->separate_dhdl_file, fep2->separate_dhdl_file);
     cmpEnum(fp, "inputrec->dhdl_derivatives", fep1->dhdl_derivatives, fep2->dhdl_derivatives);
+    cmpEnum(fp, "inputrec->softcoreFunction", fep1->softcoreFunction, fep2->softcoreFunction);
     cmp_int(fp, "inputrec->dh_hist_size", -1, fep1->dh_hist_size, fep2->dh_hist_size);
     cmp_double(fp, "inputrec->dh_hist_spacing", -1, fep1->dh_hist_spacing, fep2->dh_hist_spacing, ftol, abstol);
 }