def sweep(self):
"""Performs a single Monte Carlo sweep."""
eol = self.__univ.energy()
eol, self.__acc = smmp.metropolis(eol, self.__acc, self.__weight)
#eol = self.metropolis()
self.__performedSweeps += 1
if eol < self.__minEnergy:
self.__minEnergy = eol
self.__minCounter = self.__performedSweeps
smmp.outpdb(0, "best.pdb")
def sweep(self):
"""Performs a single Monte Carlo sweep."""
eol = self.__univ.energy()
eol, self.__acc = smmp.metropolis(eol, self.__acc, self.__weight)
#eol = self.metropolis()
self.__performedSweeps += 1
if eol < self.__minEnergy:
self.__minEnergy = eol
self.__minCounter = self.__performedSweeps
smmp.outpdb(0, "best.pdb")
def savePDB(self, file=""):
"""Write the current configuration to file using PDB formatting."""
smmp.outpdb(self.__id, file)
def savePDB(self, file=""):
"""Write the current configuration to file using PDB formatting."""
smmp.outpdb(self.__id, file)