def view(atoms, typedata=None): if typedata: resolver = TypeResolver(typedata) resolver.resolve_atoms(atoms) app = QApplication([]) view = AtomsView(atoms) view.show() app.exec_()
self.element1role: atoms.get_chemical_symbols()[i], self.element2role: atoms.get_chemical_symbols()[j], }[role] @pyqtSlot() def changed(self): self.dataChanged.emit(self.index(0), self.index(self.rowCount()-1)) if __name__ == '__main__': import sys from ase.data import s22 try: atoms = s22.create_s22_system(sys.argv[1]) except: atoms = s22.create_s22_system('Adenine-thymine_complex_stack') try: if sys.argv[2] == 'charmm': typedata = charmmtypes.data if sys.argv[2] == 'compass': typedata = compasstypes.data except: typedata = charmmtypes.data atoms.info['bonds'] = Bonds(atoms, autodetect=True) type_resolver = TypeResolver(typedata) matches = [type_resolver.resolve(atom) for atom in atoms] atoms.info['atom_types'] = [m.type for m in matches] atoms.info['descriptions'] = [m.docstring for m in matches] view(atoms)
self.element2role: atoms.get_chemical_symbols()[j], }[role] @pyqtSlot() def changed(self): self.dataChanged.emit(self.index(0), self.index(self.rowCount() - 1)) if __name__ == '__main__': import sys from ase.data import s22 try: atoms = s22.create_s22_system(sys.argv[1]) except: atoms = s22.create_s22_system('Adenine-thymine_complex_stack') try: if sys.argv[2] == 'charmm': typedata = charmmtypes.data if sys.argv[2] == 'compass': typedata = compasstypes.data except: typedata = charmmtypes.data atoms.info['bonds'] = Bonds(atoms, autodetect=True) type_resolver = TypeResolver(typedata) matches = [type_resolver.resolve(atom) for atom in atoms] atoms.info['atom_types'] = [m.type for m in matches] atoms.info['descriptions'] = [m.docstring for m in matches] view(atoms)