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_representation(self, fname): if self.representation: raise Exception, "Representation cannot be added twice!" self.representation = XMLRepresentation(fname).run() return self.representation