From 68e33a8d06f0ee333a9548c2ad96cd4f3b9023d2 Mon Sep 17 00:00:00 2001 From: David van der Spoel Date: Wed, 25 Aug 2010 14:08:05 +0200 Subject: [PATCH] Made genrestr -constr to produce constraints of type 2 that do not generate exclusions. --- src/tools/gmx_genpr.c | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/tools/gmx_genpr.c b/src/tools/gmx_genpr.c index d16b02ff39..ae69746385 100644 --- a/src/tools/gmx_genpr.c +++ b/src/tools/gmx_genpr.c @@ -98,7 +98,7 @@ int gmx_genpr(int argc,char *argv[]) { "-cutoff", FALSE, etREAL, {&cutoff}, "Only generate distance restraints for atoms pairs within cutoff (nm)" }, { "-constr", FALSE, etBOOL, {&bConstr}, - "Generate a constraint matrix rather than distance restraints" } + "Generate a constraint matrix rather than distance restraints. Constraints of type 2 will be generated that do generate exclusions." } }; #define npargs asize(pa) @@ -173,7 +173,7 @@ int gmx_genpr(int argc,char *argv[]) if (bConstr) { fprintf(out,"; constraints for %s of %s\n\n",gn_grp,title); fprintf(out,"[ constraints ]\n"); - fprintf(out,";%4s %5s %1s %10s\n","i","j","1","dist"); + fprintf(out,";%4s %5s %1s %10s\n","i","j","tp","dist"); } else { fprintf(out,"; distance restraints for %s of %s\n\n",gn_grp,title); @@ -186,7 +186,7 @@ int gmx_genpr(int argc,char *argv[]) rvec_sub(x[ind_grp[i]],x[ind_grp[j]],dx); d = norm(dx); if (bConstr) - fprintf(out,"%5d %5d %1d %10g\n",ind_grp[i]+1,ind_grp[j]+1,1,d); + fprintf(out,"%5d %5d %1d %10g\n",ind_grp[i]+1,ind_grp[j]+1,2,d); else { if (cutoff < 0 || d < cutoff) { -- 2.11.4.GIT