diff --git a/python/vmol/vmol2.py b/python/vmol/vmol2.py index 443280a..887a2af 100755 --- a/python/vmol/vmol2.py +++ b/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) diff --git a/src/v/load.c b/src/v/load.c index f64bcfa..8f7806e 100644 --- a/src/v/load.c +++ b/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; } diff --git a/src/v/redraw.c b/src/v/redraw.c index f3cf542..aec9779 100644 --- a/src/v/redraw.c +++ b/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]);