def __init__(self, model_num=None):
"""Set up the default objects of the model data container."""
# The model number.
self.num = model_num
# The empty molecule list.
self.mol = MolList()
def __init__(self, model_num=None):
"""Set up the default objects of the model data container."""
# The model number.
self.num = model_num
# The empty molecule list.
self.mol = MolList()
class ModelContainer(object):
"""Class containing all the model specific data."""
def __init__(self, model_num=None):
"""Set up the default objects of the model data container."""
# The model number.
self.num = model_num
# The empty molecule list.
self.mol = MolList()
def __repr__(self):
"""The string representation of the object.
Rather than using the standard Python conventions (either the string representation of the
value or the "<...desc...>" notation), a rich-formatted description of the object is given.
"""
# Intro.
text = "Class containing the data for model %s.\n" % self.num
# Objects.
text = text + "\n"
text = text + "Objects:\n"
for name in dir(self):
# Molecule list.
if name == 'mol':
text = text + " mol: The list of %s molecules within the model.\n" % len(self.mol)
continue
# Skip the ModelContainer methods.
if name == 'is_empty':
continue
# Skip special objects.
if match("^__", name):
continue
# Add the object's attribute to the text string.
text = text + " " + name + ": " + repr(getattr(self, name)) + "\n"
return text
def is_empty(self):
"""Method for testing if this ModelContainer object is empty.
@return: True if this container is empty and the model number has not been set, False
otherwise.
@rtype: bool
"""
# The model num has been set.
if self.num != None:
return False
# An object has been added to the container.
for name in dir(self):
# Skip the objects initialised in __init__().
if name == 'num' or name == 'mol':
continue
# Skip the ModelContainer methods.
if name == 'is_empty':
continue
# Skip special objects.
if match("^__", name):
continue
# An object has been added.
return False
# The molecule list is not empty.
if not self.mol.is_empty():
return False
# The ModelContainer is unmodified.
return True
def mol_loop(self):
"""Generator method to loop over the molecules of this model.
@return: The molecules of this model.
@rtype: MolContainer instance
"""
# Loop over all molecules.
for mol in self.mol:
# No data, so do not yield the molecule.
if mol.is_empty():
continue
# Yield the molecule.
yield mol
class ModelContainer(object):
"""Class containing all the model specific data."""
def __init__(self, model_num=None):
"""Set up the default objects of the model data container."""
# The model number.
self.num = model_num
# The empty molecule list.
self.mol = MolList()
def __repr__(self):
"""The string representation of the object.
Rather than using the standard Python conventions (either the string representation of the
value or the "<...desc...>" notation), a rich-formatted description of the object is given.
"""
# Intro.
text = "Class containing the data for model %s.\n" % self.num
# Objects.
text = text + "\n"
text = text + "Objects:\n"
for name in dir(self):
# Molecule list.
if name == 'mol':
text = text + " mol: The list of %s molecules within the model.\n" % len(
self.mol)
continue
# Skip the ModelContainer methods.
if name == 'is_empty':
continue
# Skip special objects.
if match("^__", name):
continue
# Add the object's attribute to the text string.
text = text + " " + name + ": " + repr(getattr(self, name)) + "\n"
return text
def is_empty(self):
"""Method for testing if this ModelContainer object is empty.
@return: True if this container is empty and the model number has not been set, False
otherwise.
@rtype: bool
"""
# The model num has been set.
if self.num != None:
return False
# An object has been added to the container.
for name in dir(self):
# Skip the objects initialised in __init__().
if name == 'num' or name == 'mol':
continue
# Skip the ModelContainer methods.
if name == 'is_empty':
continue
# Skip special objects.
if match("^__", name):
continue
# An object has been added.
return False
# The molecule list is not empty.
if not self.mol.is_empty():
return False
# The ModelContainer is unmodified.
return True
def mol_loop(self):
"""Generator method to loop over the molecules of this model.
@return: The molecules of this model.
@rtype: MolContainer instance
"""
# Loop over all molecules.
for mol in self.mol:
# No data, so do not yield the molecule.
if mol.is_empty():
continue
# Yield the molecule.
yield mol