From a58dfe6ff0129de41a51d6fa528b9438dd9b81f6 Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Tue, 6 Apr 2010 17:31:48 +0200 Subject: [PATCH] corrected pdb2gmx rtp print conditional --- src/kernel/toputil.c | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/kernel/toputil.c b/src/kernel/toputil.c index 9b4a2e6763..d110c66685 100644 --- a/src/kernel/toputil.c +++ b/src/kernel/toputil.c @@ -415,7 +415,7 @@ void print_atoms(FILE *out,gpp_atomtype_t atype,t_atoms *at,int *cgnr, /* if the information is present... */ for (i=0; (i < at->nr); i++) { ri = at->atom[i].resind; - if (i == 0 || ri != at->atom[i-1].resind && + if ((i == 0 || ri != at->atom[i-1].resind) && at->resinfo[ri].rtp != NULL) { qres = get_residue_charge(at,i); fprintf(out,"; residue %3d %-3s rtp %-4s q ", -- 2.11.4.GIT