def view(atoms, typedata=None): if typedata: resolver = TypeResolver(typedata) resolver.resolve_atoms(atoms) app = QApplication([]) view = AtomsView(atoms) view.show() app.exec_()
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)
