from modeller import forms, features, physical __docformat__ = "epytext en" def cispeptide(rsr, atom_ids1, atom_ids2): """To create cis-peptide bond stereochemical restraints. Note: you must have done the STEREOCHEMICAL restraints already. Example (cis-peptide between residues 4 and 5): >>> a = mdl.atoms >>> cispeptide(mdl.rsr, ... atom_ids1=(a['O:4'], a['C:4'], a['N:5'], a['CA:5']), ... atom_ids2=(a['CA:4'], a['C:4'], a['N:5'], a['CA:5'])) """ rsr.unpick(atom_ids1) rsr.add(forms.gaussian(group=physical.dihedral, feature=features.dihedral(atom_ids1), mean=3.141593, stdev=0.087)) rsr.unpick(atom_ids2) rsr.add(forms.gaussian(group=physical.dihedral, feature=features.dihedral(atom_ids2), mean=0.0, stdev=0.087))