Added code to restore old behavior of genconf -renumber: output residues will be...
authorPeter Kasson <kasson@Macintosh-69.local>
Sun, 8 Nov 2009 15:34:56 +0000 (07:34 -0800)
committerPeter Kasson <kasson@Macintosh-69.local>
Sun, 8 Nov 2009 15:34:56 +0000 (07:34 -0800)
src/tools/gmx_genconf.c

index fcaed9784b557321481210380704302ab1e9ca6c..3f636cec2c7d94fb50320dba50aa97436e1ebb5f 100644 (file)
@@ -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)