diff --git a/intermol/MoleculeType.py b/intermol/MoleculeType.py deleted file mode 100644 index d09e0dba..00000000 --- a/intermol/MoleculeType.py +++ /dev/null @@ -1,85 +0,0 @@ -from orderedset import OrderedSet -from hashmap import HashMap - - -class MoleculeType(object): - """An abstract container for molecules of one type - """ - def __init__(self, name): - """Initialize the MoleculeType container - - Args: - name (str): the name of the moleculetype to add - """ - self.name = name - self.moleculeSet = OrderedSet() - self.bondForceSet = HashMap() - self.pairForceSet = HashMap() - self.angleForceSet = HashMap() - self.dihedralForceSet = HashMap() - self.torsiontorsionForceSet = HashMap() - self.constraints = HashMap() - self.exclusions = HashMap() - self.settles = None - self.nrexcl = None - - def addMolecule(self, molecule): - """Add a molecule into the moleculetype container - - Args: - molecule (Molecule): the molecule to append - """ - self.moleculeSet.add(molecule) - - def removeMolecule(self, molecule): - """Remove a molecule from the system. - - Args: - molecule (Molecule): remove a molecule from the moleculeType - """ - self.moleculeSet.remove(molecule) - - def getMolecule(self, molecule): - """Get a molecule from the system - - Args: - molecule (Molecule): retrieve an equivalent molecule from the moleculetype - """ - return get_equivalent(self.moleculeSet, molecule, False) - - def addForce(self, force): - """Add a forces to the moleculeType - - Args: - forces (AbstractForce): Add a forces or contraint to the moleculeType - """ - self.forceSet.add(force) - - def removeForce(self, force): - """Remove a forces from the moleculeType - - Args: - forces (AbstractForce): Remove a forces from the moleculeType - """ - self.forceSet.remove(force) - - def getForce(self, force): - """Get a forces from the moleculeType - - Args: - forces (AbstractForce): Retrieve a forces from the moleculeType - """ - return get_equivalent(self.forceSet, force, False) - - def setNrexcl(self, nrexcl): - """Set the nrexcl - - Args: - nrexcl (int): the value for nrexcl - """ - self.nrexcl = nrexcl - - def getNrexcl(self): - """Gets the nrexcl - """ - return self.nrexcl