aboutsummaryrefslogtreecommitdiff
path: root/src/sfac.c
diff options
context:
space:
mode:
Diffstat (limited to 'src/sfac.c')
-rw-r--r--src/sfac.c16
1 files changed, 1 insertions, 15 deletions
diff --git a/src/sfac.c b/src/sfac.c
index c56097a4..436544c8 100644
--- a/src/sfac.c
+++ b/src/sfac.c
@@ -347,21 +347,6 @@ struct molecule *load_molecule(const char *filename)
rval = fgets(line, 1023, fh);
- if ( strncmp(line, "CRYST1", 6) == 0 ) {
-
- float a, b, c, al, be, ga;
-
- r = sscanf(line+7, "%f %f %f %f %f %f",
- &a, &b, &c, &al, &be, &ga);
-
- mol->cell = cell_new_from_parameters(a*1e-10,
- b*1e-10, c*1e-10,
- deg2rad(al),
- deg2rad(be),
- deg2rad(ga));
-
- }
-
/* Only interested in atoms */
if ( (strncmp(line, "HETATM", 6) != 0)
&& (strncmp(line, "ATOM ", 6) != 0) ) continue;
@@ -456,6 +441,7 @@ struct molecule *load_molecule(const char *filename)
mol->species[i]->n_atoms);
}
+ mol->cell = load_cell_from_pdb(filename);
if ( mol->cell == NULL ) {
ERROR("No unit cell found in PDB file\n");
return NULL;