Reimplement constant acceleration groups

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

diff --git a/src/gromacs/mdtypes/inputrec.cpp b/src/gromacs/mdtypes/inputrec.cpp
index 87f03085e8cc40df25e5676eea0ead8b902972d5..d93e399c4f3ce703839a108807dddca21ec29baa 100644 (file)
--- a/src/gromacs/mdtypes/inputrec.cpp
+++ b/src/gromacs/mdtypes/inputrec.cpp
@@ -330,6 +330,7 @@ void done_inputrec(t_inputrec* ir)
     sfree(ir->opts.anneal_time);
     sfree(ir->opts.anneal_temp);
     sfree(ir->opts.tau_t);
+    sfree(ir->opts.acceleration);
     sfree(ir->opts.nFreeze);
     sfree(ir->opts.egp_flags);
 
@@ -405,6 +406,17 @@ static void pr_grp_opts(FILE* out, int indent, const char* title, const t_grpopt
         }
     }
 
+    pr_indent(out, indent);
+    fprintf(out, "acc:\t");
+    for (i = 0; (i < opts->ngacc); i++)
+    {
+        for (m = 0; (m < DIM); m++)
+        {
+            fprintf(out, "  %10g", opts->acceleration[i][m]);
+        }
+    }
+    fprintf(out, "\n");
+
     pr_indent(out, indent);
     fprintf(out, "nfreeze:");
     for (i = 0; (i < opts->ngfrz); i++)
@@ -601,6 +613,9 @@ 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-gapsys-scale-linpoint-lj", fep->scGapsysScaleLinpointLJ);
+    PR("sc-gapsys-scale-linpoint-q", fep->scGapsysScaleLinpointQ);
+    PR("sc-gapsys-sigma-lj", fep->scGapsysSigmaLJ);
 };
 
 static void pr_pull(FILE* fp, int indent, const pull_params_t& pull)
@@ -1074,6 +1089,7 @@ static void cmp_grpopts(FILE* fp, const t_grpopts* opt1, const t_grpopts* opt2,
     char buf1[256], buf2[256];
 
     cmp_int(fp, "inputrec->grpopts.ngtc", -1, opt1->ngtc, opt2->ngtc);
+    cmp_int(fp, "inputrec->grpopts.ngacc", -1, opt1->ngacc, opt2->ngacc);
     cmp_int(fp, "inputrec->grpopts.ngfrz", -1, opt1->ngfrz, opt2->ngfrz);
     cmp_int(fp, "inputrec->grpopts.ngener", -1, opt1->ngener, opt2->ngener);
     for (i = 0; (i < std::min(opt1->ngtc, opt2->ngtc)); i++)
@@ -1105,6 +1121,10 @@ static void cmp_grpopts(FILE* fp, const t_grpopts* opt1, const t_grpopts* opt2,
             }
         }
     }
+    for (i = 0; (i < std::min(opt1->ngacc, opt2->ngacc)); i++)
+    {
+        cmp_rvec(fp, "inputrec->grpopts.acceleration", i, opt1->acceleration[i], opt2->acceleration[i], ftol, abstol);
+    }
     for (i = 0; (i < std::min(opt1->ngfrz, opt2->ngfrz)); i++)
     {
         cmp_ivec(fp, "inputrec->grpopts.nFreeze", i, opt1->nFreeze[i], opt2->nFreeze[i]);
@@ -1347,9 +1367,24 @@ 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);
+    cmpEnum(fp, "inputrec->fepvals->softcoreFunction", fep1->softcoreFunction, fep2->softcoreFunction);
+    cmp_real(fp,
+             "inputrec->fepvals->scGapsysScaleLinpointLJ",
+             -1,
+             fep1->scGapsysScaleLinpointLJ,
+             fep2->scGapsysScaleLinpointLJ,
+             ftol,
+             abstol);
+    cmp_real(fp,
+             "inputrec->fepvals->scGapsysScaleLinpointQ",
+             -1,
+             fep1->scGapsysScaleLinpointQ,
+             fep2->scGapsysScaleLinpointQ,
+             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)