def _get_comp(self, molecule, property, details, generate):
for comp in self.computations:
# TODO offer both "is" and "==" (as well as "is_same_molecule") options
if comp.molecule is molecule:
for prop in comp.properties:
if MolecularProperty.is_same_property(prop, property):
if details is None or details.is_subset_of(prop.details):
return comp
# well, we couldn't find one. Should we make one?
if generate:
if 'property' in self.computation_kwargs:
prop = self.computation_kwargs['property']
if not MolecularProperty.is_same_property(prop, property):
raise ComputationUnavailableError("property mismatch. Can't generate computation"
" of property '{}'".format(
MolecularProperty.property_type_of(property).__name__
))
# This will append the computation to the self.computations list automatically
comp = Computation(molecule=molecule, result_getter=self, **self.computation_kwargs)
else:
# This will append the computation to the self.computations list automatically
comp = Computation(molecule=molecule, property=property, result_getter=self, **self.computation_kwargs)
return comp
else:
return None
def _get_comp(self, molecule, property, details, generate):
for comp in self.computations:
# TODO offer both "is" and "==" (as well as "is_same_molecule") options
if comp.molecule is molecule:
for prop in comp.properties:
if MolecularProperty.is_same_property(prop, property):
if details is None or details.is_subset_of(
prop.details):
return comp
# well, we couldn't find one. Should we make one?
if generate:
if 'property' in self.computation_kwargs:
prop = self.computation_kwargs['property']
if not MolecularProperty.is_same_property(prop, property):
raise ComputationUnavailableError(
"property mismatch. Can't generate computation"
" of property '{}'".format(
MolecularProperty.property_type_of(
property).__name__))
# This will append the computation to the self.computations list automatically
comp = Computation(molecule=molecule,
result_getter=self,
**self.computation_kwargs)
else:
# This will append the computation to the self.computations list automatically
comp = Computation(molecule=molecule,
property=property,
result_getter=self,
**self.computation_kwargs)
return comp
else:
return None
def valid_parsers(self):
valid_parsers = {}
for property in self.needed_properties:
for parser in self.property_parsers:
if parser.compatible_with_details(self.computation.details):
if MolecularProperty.is_same_property(property, parser.property):
valid_parsers[property.property_type] = parser
break
if not any(MolecularProperty.is_same_property(property, p) for p in valid_parsers):
raise ComputationUnavailableError("Could not find a valid parser for {0} in class {1} compatible with details: "
"\n{2}".format(property.property_type.__name__, classname(self.__class__), self.computation.details))
return valid_parsers
def get_property_for_molecule(self, molecule, property, details=None):
for p in self.properties_for_molecules[molecule]:
if MolecularProperty.is_same_property(property, p):
if ComputationDetails.is_compatible_details(details, p.details):
return p
props = self.properties[molecule]
for p in props:
pcopy = copy(p)
pcopy.molecule = molecule
self.properties_for_molecules[molecule].append(pcopy)
if MolecularProperty.is_same_property(property, p):
if ComputationDetails.is_compatible_details(details, p.details):
return pcopy
raise PropertyUnavailableError
def get_property_for_molecule(self, molecule, property, details=None):
for p in self.properties_for_molecules[molecule]:
if MolecularProperty.is_same_property(property, p):
if ComputationDetails.is_compatible_details(
details, p.details):
return p
props = self.properties[molecule]
for p in props:
pcopy = copy(p)
pcopy.molecule = molecule
self.properties_for_molecules[molecule].append(pcopy)
if MolecularProperty.is_same_property(property, p):
if ComputationDetails.is_compatible_details(
details, p.details):
return pcopy
raise PropertyUnavailableError
def has_property(self, prop_class, details=None):
if not self.completed:
return False
for p in self.properties:
if MolecularProperty.is_same_property(p, prop_class) \
and (details is None or details.is_subset_of(p.details)):
return True
return False
def valid_parsers(self):
valid_parsers = {}
for property in self.needed_properties:
for parser in self.property_parsers:
if parser.compatible_with_details(self.computation.details):
if MolecularProperty.is_same_property(
property, parser.property):
valid_parsers[property.property_type] = parser
break
if not any(
MolecularProperty.is_same_property(property, p)
for p in valid_parsers):
raise ComputationUnavailableError(
"Could not find a valid parser for {0} in class {1} compatible with details: "
"\n{2}".format(property.property_type.__name__,
classname(self.__class__),
self.computation.details))
return valid_parsers
def has_property_for_molecule(self, molecule, property, details=None, verbose=True):
if molecule in self.properties:
props = self.properties[molecule]
for p in props:
pcopy = copy(p)
pcopy.molecule = molecule
self.properties_for_molecules[molecule].append(pcopy)
if MolecularProperty.is_same_property(property, p):
if ComputationDetails.is_compatible_details(details, p.details):
return True
return False
def get_property(self, prop_class, details=None):
ret_val = None
if not self.completed:
return None
for p in self.properties:
# TODO figure out which should be a superset of the other
if MolecularProperty.is_same_property(p, prop_class) and (details is None or details.is_subset_of(p.details)):
if not ret_val is None and not p.value == ret_val.value:
# TODO Raise a more helpful exception class
raise RuntimeError("Multiple conflicting values for property " + classname(prop_class))
ret_val = p
return ret_val
def has_property_for_molecule(self,
molecule,
property,
details=None,
verbose=True):
if molecule in self.properties:
props = self.properties[molecule]
for p in props:
pcopy = copy(p)
pcopy.molecule = molecule
self.properties_for_molecules[molecule].append(pcopy)
if MolecularProperty.is_same_property(property, p):
if ComputationDetails.is_compatible_details(
details, p.details):
return True
return False
def needs_property(self, prop):
if isinstance(prop, type):
return any(MolecularProperty.is_same_property(prop, p) for p in self.needed_properties)
else:
prop = eval(prop)
return any(MolecularProperty.is_same_property(prop, p) for p in self.needed_properties)