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Added code to restore old behavior of genconf -renumber: output residues will be...
author
Peter Kasson
<kasson@Macintosh-69.local>
Sun, 8 Nov 2009 15:34:56 +0000
(07:34 -0800)
committer
Peter Kasson
<kasson@Macintosh-69.local>
Sun, 8 Nov 2009 15:34:56 +0000
(07:34 -0800)
src/tools/gmx_genconf.c
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diff --git
a/src/tools/gmx_genconf.c
b/src/tools/gmx_genconf.c
index fcaed9784b557321481210380704302ab1e9ca6c..3f636cec2c7d94fb50320dba50aa97436e1ebb5f 100644
(file)
--- a/
src/tools/gmx_genconf.c
+++ b/
src/tools/gmx_genconf.c
@@
-292,6
+292,12
@@
int gmx_genconf(int argc, char *argv[])
atoms->nr*=vol;
atoms->nres*=vol;
+ /*depending on how you look at it, this is either a nasty hack or the way it should work*/
+ if (bRenum)
+ for (i=0;i<atoms->nres;i++)
+ atoms->resinfo[i].nr=i;
+
+
if (bShuffle)
randwater(0,atoms->nr/nmolat,nmolat,x,v,&seed);
else if (bSort)