From 3c2004f84fd88cc3b56026fb224d4daf14a406db Mon Sep 17 00:00:00 2001 From: Justin Lemkul Date: Thu, 25 Jul 2013 16:43:13 -0400 Subject: [PATCH] Updated dlist.c to recognize more atom names. Previously, g_chi basically only worked correctly for OPLS-AA and Gromos96 force fields, based on C-terminal atom names. This commit adds atom names for AMBER and CHARMM force fields so that g_chi calculates dihedral properties for all residues. Change-Id: I48517fb55bd46e7d49941f7902f4f6531e443e62 --- src/tools/dlist.c | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/tools/dlist.c b/src/tools/dlist.c index cc3a84917b..6a6936118f 100644 --- a/src/tools/dlist.c +++ b/src/tools/dlist.c @@ -96,7 +96,9 @@ t_dlist *mk_dlist(FILE *log, atm.C = i; } else if ((strcmp(*(atoms->atomname[i]), "O") == 0) || - (strcmp(*(atoms->atomname[i]), "O1") == 0)) + (strcmp(*(atoms->atomname[i]), "O1") == 0) || + (strcmp(*(atoms->atomname[i]), "OC1") == 0) || + (strcmp(*(atoms->atomname[i]), "OT1") == 0)) { atm.O = i; } -- 2.22.0