def __init__(self, ff_file_name, debug=False):
from foyer.forcefield import preprocess_forcefield_files
try:
preprocessed_ff_file_name = preprocess_forcefield_files(
[ff_file_name])
ff_tree = etree.parse(preprocessed_ff_file_name[0])
self.validate_xsd(ff_tree)
self.atom_type_names = ff_tree.xpath(
"/ForceField/AtomTypes/Type/@name")
self.atom_types = ff_tree.xpath("/ForceField/AtomTypes/Type")
self.validate_class_type_exclusivity(ff_tree)
# Loading forcefield should succeed, because XML can be parsed and
# basics have been validated.
from foyer.forcefield import Forcefield
self.smarts_parser = Forcefield(preprocessed_ff_file_name,
validation=False).parser
finally:
for ff_file_name in preprocessed_ff_file_name:
os.remove(ff_file_name)
self.validate_smarts(debug=debug)
self.validate_overrides()
def __init__(self, ff_file_name):
from foyer.forcefield import preprocess_forcefield_files
preprocessed_ff_file_name = preprocess_forcefield_files([ff_file_name])
ff_tree = etree.parse(preprocessed_ff_file_name[0])
self.validate_xsd(ff_tree)
# Loading forcefield should succeed, because XML can be parsed and
# basics have been validated.
from foyer.forcefield import Forcefield
self.smarts_parser = Forcefield(preprocessed_ff_file_name, validation=False).parser
self.validate_smarts(ff_tree)
def __init__(self, ff_file_name):
from foyer.forcefield import preprocess_forcefield_files
preprocessed_ff_file_name = preprocess_forcefield_files([ff_file_name])
ff_tree = etree.parse(preprocessed_ff_file_name[0])
self.validate_xsd(ff_tree)
# Loading forcefield should succeed, because XML can be parsed and
# basics have been validated.
from foyer.forcefield import Forcefield
self.smarts_parser = Forcefield(preprocessed_ff_file_name,
validation=False).parser
self.validate_smarts(ff_tree)
def __init__(self, ff_file_name, debug=False):
from foyer.forcefield import preprocess_forcefield_files
preprocessed_ff_file_name = preprocess_forcefield_files([ff_file_name])
ff_tree = etree.parse(preprocessed_ff_file_name[0])
self.validate_xsd(ff_tree)
self.atom_type_names = ff_tree.xpath('/ForceField/AtomTypes/Type/@name')
self.atom_types = ff_tree.xpath('/ForceField/AtomTypes/Type')
self.validate_class_type_exclusivity(ff_tree)
# Loading forcefield should succeed, because XML can be parsed and
# basics have been validated.
from foyer.forcefield import Forcefield
self.smarts_parser = Forcefield(preprocessed_ff_file_name, validation=False).parser
self.validate_smarts(debug=debug)
self.validate_overrides()