From b76d7b905fbf06244943b9d9b7355347716f0b89 Mon Sep 17 00:00:00 2001 From: Mark Abraham Date: Tue, 10 Apr 2012 11:37:03 +1000 Subject: [PATCH] Made g_helix sensitive to CHARMM atom naming Peptide N-H atoms named HN in CHARMM were not recognized as backbone atoms. Fixes #896 Change-Id: I205b8dc5c895f20e6cde61ee2a1640fc6414b030 --- src/tools/hxprops.c | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/tools/hxprops.c b/src/tools/hxprops.c index 5291618b9f..7cc76ea356 100644 --- a/src/tools/hxprops.c +++ b/src/tools/hxprops.c @@ -306,7 +306,7 @@ t_bb *mkbbind(const char *fn,int *nres,int *nbb,int res0, char ***atomname,t_atom atom[], t_resinfo *resinfo) { - static const char * bb_nm[] = { "N", "H", "CA", "C", "O" }; + static const char * bb_nm[] = { "N", "H", "CA", "C", "O", "HN" }; #define NBB asize(bb_nm) t_bb *bb; char *grpname; @@ -344,6 +344,8 @@ t_bb *mkbbind(const char *fn,int *nres,int *nbb,int res0, bb[ri].N=ai; break; case 1: + case 5: + /* No attempt to address the case where some weird input has both H and HN atoms in the group */ bb[ri].H=ai; break; case 2: -- 2.11.4.GIT