def contains_mol(self, mol=None):
"""Determine if the molecule name, in string form, is contained in this selection object.
@keyword mol: The name of the molecule.
@type mol: str or None
@return: The answer of whether the molecule is contained withing the selection object.
@rtype: bool
"""
# The selection object is a union.
if self._union:
return self._union[0].contains_mol(mol) or self._union[1].contains_mol(mol)
# The selection object is an intersection.
elif self._intersect:
return self._intersect[0].contains_mol(mol) and self._intersect[1].contains_mol(mol)
# The check.
if regex.search(self.molecules, mol):
return True
# Nothingness.
if not self.molecules:
return True
# No match.
return False
def contains_mol(self, mol=None):
"""Determine if the molecule name, in string form, is contained in this selection object.
@keyword mol: The name of the molecule.
@type mol: str or None
@return: The answer of whether the molecule is contained withing the selection object.
@rtype: bool
"""
# The selection object is a union.
if self._union:
return self._union[0].contains_mol(
mol) or self._union[1].contains_mol(mol)
# The selection object is an intersection.
elif self._intersect:
return self._intersect[0].contains_mol(
mol) and self._intersect[1].contains_mol(mol)
# Nothingness.
if not self.molecules:
return True
# The check.
if regex.search(self.molecules, mol):
return True
# No match.
return False
def contains_spin(self,
spin_num=None,
spin_name=None,
res_num=None,
res_name=None,
mol=None):
"""Determine if the spin is contained in this selection object.
@keyword spin_num: The spin number.
@type spin_num: int or None
@keyword spin_name: The spin name.
@type spin_name: str or None
@keyword res_num: The residue number.
@type res_num: int or None
@keyword res_name: The residue name.
@type res_name: str or None
@keyword mol: The molecule name.
@type mol: str or None
@return: The answer of whether the spin is contained withing the selection object.
@rtype: bool
"""
# The selection object is a union.
if self._union:
return self._union[0].contains_spin(
spin_num, spin_name, res_num,
res_name, mol) or self._union[1].contains_spin(
spin_num, spin_name, res_num, res_name, mol)
# The selection object is an intersection.
elif self._intersect:
return self._intersect[0].contains_spin(
spin_num, spin_name, res_num, res_name,
mol) and self._intersect[1].contains_spin(
spin_num, spin_name, res_num, res_name, mol)
# Does it contain the molecule.
if not self.contains_mol(mol):
return False
# Does it contain the residue.
if not self.contains_res(res_num, res_name, mol):
return False
# Nothingness.
if not self.spins:
return True
# The spin checks.
if spin_num in self.spins or regex.search(self.spins, spin_name):
return True
# No match.
return False
def contains_spin(self, spin_num=None, spin_name=None, res_num=None, res_name=None, mol=None):
"""Determine if the spin is contained in this selection object.
@keyword spin_num: The spin number.
@type spin_num: int or None
@keyword spin_name: The spin name.
@type spin_name: str or None
@keyword res_num: The residue number.
@type res_num: int or None
@keyword res_name: The residue name.
@type res_name: str or None
@keyword mol: The molecule name.
@type mol: str or None
@return: The answer of whether the spin is contained withing the selection object.
@rtype: bool
"""
# The selection object is a union.
if self._union:
return self._union[0].contains_spin(spin_num, spin_name, res_num, res_name, mol) or self._union[1].contains_spin(spin_num, spin_name, res_num, res_name, mol)
# The selection object is an intersection.
elif self._intersect:
return self._intersect[0].contains_spin(spin_num, spin_name, res_num, res_name, mol) and self._intersect[1].contains_spin(spin_num, spin_name, res_num, res_name, mol)
# Does it contain the molecule.
select_mol = self.contains_mol(mol)
# Does it contain the residue.
select_res = self.contains_res(res_num, res_name, mol)
# Spin selection flag.
select_spin = False
# The spin checks.
if spin_num in self.spins or regex.search(self.spins, spin_name):
select_spin = True
# Nothingness.
if not self.spins:
select_spin = True
# Return the result.
return select_spin and select_res and select_mol
def contains_res(self, res_num=None, res_name=None, mol=None):
"""Determine if the residue name, in string form, is contained in this selection object.
@keyword res_num: The residue number.
@type res_num: int or None
@keyword res_name: The residue name.
@type res_name: str or None
@keyword mol: The molecule name.
@type mol: str or None
@return: The answer of whether the molecule is contained withing the selection object.
@rtype: bool
"""
# The selection object is a union.
if self._union:
return self._union[0].contains_res(res_num, res_name, mol) or self._union[1].contains_res(res_num, res_name, mol)
# The selection object is an intersection.
elif self._intersect:
return self._intersect[0].contains_res(res_num, res_name, mol) and self._intersect[1].contains_res(res_num, res_name, mol)
# Does it contain the molecule.
if not self.contains_mol(mol):
return False
# Residue selection flag.
select_res = False
# Nothingness.
if not self.residues:
return True
# The residue checks.
if res_num in self.residues or regex.search(self.residues, res_name):
return True
# No match.
return False