diff --git a/modules/bindings/pymod/tmtools.py b/modules/bindings/pymod/tmtools.py index 2f53fcb350285d907f945c17ef47fb71b8e34079..3c53b9975db978068aaa4397fca2f2e34be74813 100644 --- a/modules/bindings/pymod/tmtools.py +++ b/modules/bindings/pymod/tmtools.py @@ -34,8 +34,17 @@ from ost import settings, io, geom, seq def _SetupFiles(models): # create temporary directory tmp_dir_name=tempfile.mkdtemp() + dia = 'PDB' for index, model in enumerate(models): - io.SavePDB(model, os.path.join(tmp_dir_name, 'model%02d.pdb' % (index+1))) + for chain in model.chains: + if len(chain.name) > 1: + dia = 'CHARMM' + break; + for res in chain.residues: + if len(res.name) > 3: + dia = 'CHARMM' + break; + io.SavePDB(model, os.path.join(tmp_dir_name, 'model%02d.pdb' % (index+1)), dialect=dia) return tmp_dir_name def _CleanupFiles(dir_name):