class Main(object):
def __init__(self):
self.representation = None
self.restraint = None
self.optimization = None
self.display = None
self.log = None
self._logname = None
def add_representation(self, fname):
if self.representation:
raise Exception, "Representation cannot be added twice!"
self.representation = XMLRepresentation(fname).run()
return self.representation
def add_restraint(self, fname):
if self.restraint:
raise Exception, "Restraint cannot be added twice!"
if not self.representation:
raise Exception, "Please add Representation before Restraint!"
self.restraint = XMLRestraint(fname).run()
self.restraint.add_to_representation(self.representation)
return self.restraint
def add_optimization(self, fname):
if self.optimization:
raise Exception, "Optimization cannot be added twice!"
self.optimization = XMLOptimization(fname).run()
return self.optimization
def add_display(self, fname, logname=None):
if self.display:
raise Exception, "Display cannot be added twice!"
self.display = XMLDisplay(fname).run()
self._logname = logname
self._create_log()
return self.display
def _create_log(self):
if not self.log:
if self.display and self.representation:
if not self.restraint:
self.representation.get_model()
if self._logname:
logname = self._logname
else:
logname = 'log%03d.py'
self.log = self.display.create_log(self.representation, logname)
def optimize(self):
if self.restraint:
if not self.representation:
raise Exception, "Representation missing!"
self._create_log()
if self.optimization:
if self._logname:
self.optimization.run(self.restraint, self.log)
else:
self.optimization.run(self.restraint, None)
elif self.optimization:
raise Exception, "Restraint missing!"
def get_model(self):
if self.representation:
return self.representation._model
else:
raise Exception, "Representation missing!"
def add_restraint(self, fname):
if self.restraint:
raise Exception, "Restraint cannot be added twice!"
if not self.representation:
raise Exception, "Please add Representation before Restraint!"
self.restraint = XMLRestraint(fname).run()
self.restraint.add_to_representation(self.representation)
return self.restraint