diff options
| author | Thomas White <taw@physics.org> | 2010-03-26 18:23:32 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2010-03-26 18:23:32 +0100 |
| commit | d79e90a428846d5944633bbe334cafd0ed9fc926 (patch) | |
| tree | 30cf88eb5b9cdef834368546a04cf6b2d8174b84 /src/compare_hkl.c | |
| parent | 6a2ebece241fd5d1a82787b446d8eb7b273ae97e (diff) | |
Don't try to render PDBs, part III: tidy up and fix
Diffstat (limited to 'src/compare_hkl.c')
| -rw-r--r-- | src/compare_hkl.c | 6 |
1 files changed, 3 insertions, 3 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c index 2d7dd284..68920a55 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -44,7 +44,7 @@ int main(int argc, char *argv[]) double *ref1; double *ref2; double *out; - struct molecule *mol; + UnitCell *cell; char *outfile = NULL; char *afile = NULL; char *bfile = NULL; @@ -97,7 +97,7 @@ int main(int argc, char *argv[]) return 1; } - mol = load_molecule(); + cell = load_cell_from_pdb("molecule.pdb"); ref1 = read_reflections(afile); if ( ref1 == NULL ) { ERROR("Couldn't open file '%s'\n", afile); @@ -127,7 +127,7 @@ int main(int argc, char *argv[]) } } - write_reflections(outfile, NULL, out, 1, mol->cell); + write_reflections(outfile, NULL, out, 1, cell); return 0; } |