Merge pull request #48 from briling/fix-3rc6

Fix bugs in 3.0rc6

* Fill in data from python correctly (#47)
* Recognize vib:0 with vmol2

Author: briling

python/vmol/vmol2.py

@@ -82,6 +82,8 @@ def main():
     to_pop = []
     mols = []
     vib = None
+    vib_disabled = 'vib:0' in sys.argv[1:]
+
     for i, arg in enumerate(sys.argv[1:], start=1):
         if ':' in arg:
             continue
@@ -91,7 +93,7 @@ def main():
         except (FileNotFoundError, RuntimeError) as e:
             m, v = [], None
             warnings.warn(str(e), RuntimeWarning, stacklevel=2)
-        if len(mols)==0 and v is not None:
+        if len(mols)==0 and v is not None and not vib_disabled:
             mols, vib = m, v
             break
         mols.extend(m)

src/v/load.c

@@ -198,7 +198,6 @@ object * acs_from_var(int n, mol * m, vibr_t vib, allpars * ap){
       ent->m[i] = atcoord_fill(m+i, dp->rend.bonds, dp->geom, NULL);
     }
 
-    fill_nf(ent, 0);
     dp->rend.scale = acs_scale(ent);
     dp->N = ent->n;
 
@@ -221,8 +220,9 @@ object * acs_from_var(int n, mol * m, vibr_t vib, allpars * ap){
     dp->rend.scale = ac3_scale(ent->m[0]);
     dp->N = ent->vib->n;
     dp->anal.intcoord[0] = 0;
-    dp->read.fname = ent->m[0]->fname;
   }
+  fill_nf(ent, 0);
+  dp->read.fname = ent->m[0]->fname;
 
   return ent;
 }

src/v/redraw.c

@@ -38,7 +38,7 @@ static void screen_text(object * ent, drawpars * dp){
   lines[il++] = text;
 
   if(m->nf[1]==ent->n){
-    lines[il++] = dp->read.fname;
+    lines[il++] = m->fname;
   }
   else{
     snprintf(text_fname, sizeof(text_fname), "%s (%*d / %d)", m->fname, 1+(int)(log10(m->nf[1])), m->nf[0]+1, m->nf[1]);