def __init__(self, coords, potential, takeStep, storage=None, event_after_step=[], \
acceptTest=None, \
temperature=1.0, \
quench = None, \
confCheck = [], \
outstream = sys.stdout,
insert_rejected = False
):
#########################################################################
#initialize MonteCarlo base class
#########################################################################
MonteCarlo.__init__(self, coords, potential, takeStep, \
storage=storage, \
event_after_step=event_after_step, \
acceptTest=acceptTest, \
temperature=temperature, \
confCheck = confCheck, \
outstream=outstream,store_initial=False)
if quench is None:
quench = lambda coords : mylbfgs(coords, self.potential)
self.quench = quench
#########################################################################
#do initial quench
#########################################################################
self.markovE_old = self.markovE
res = self.quench(self.coords)
self.coords = res.coords
self.markovE = res.energy
self.rms = res.rms
self.funcalls = res.nfev
self.insert_rejected = insert_rejected
if(self.storage):
self.storage(self.markovE, self.coords)
#print the initial quench
self.acceptstep = True
self.trial_energy = self.markovE
self.printStep()
self.result.energy = self.markovE
self.result.coords = self.coords.copy()
def __init__(self, coords, potential, takeStep, storage=None, event_after_step=[], \
acceptTest=None, \
temperature=1.0, \
quench = None, \
confCheck = [], \
outstream = sys.stdout,
insert_rejected = False
):
#########################################################################
#initialize MonteCarlo base class
#########################################################################
MonteCarlo.__init__(self, coords, potential, takeStep, \
storage=storage, \
event_after_step=event_after_step, \
acceptTest=acceptTest, \
temperature=temperature, \
confCheck = confCheck, \
outstream=outstream,store_initial=False)
if quench is None:
quench = lambda coords: mylbfgs(coords, self.potential)
self.quench = quench
#########################################################################
#do initial quench
#########################################################################
self.markovE_old = self.markovE
res = self.quench(self.coords)
self.coords = res.coords
self.markovE = res.energy
self.rms = res.rms
self.funcalls = res.nfev
self.insert_rejected = insert_rejected
if (self.storage):
self.storage(self.markovE, self.coords)
#print the initial quench
self.acceptstep = True
self.trial_energy = self.markovE
self.printStep()
self.result.energy = self.markovE
self.result.coords = self.coords.copy()
def __init__(self, coords, potential, takeStep, storage=None, event_after_step=[], \
acceptTest=None, \
temperature=1.0, \
quenchRoutine = defaults.quenchRoutine, \
quenchParameters = defaults.quenchParams, \
confCheck = [], \
outstream = sys.stdout,
insert_rejected = False
):
#########################################################################
#initialize MonteCarlo base class
#########################################################################
MonteCarlo.__init__(self, coords, potential, takeStep, \
storage=storage, \
event_after_step=event_after_step, \
acceptTest=acceptTest, \
temperature=temperature, \
confCheck = confCheck, \
outstream=outstream,store_initial=False)
self.quenchRoutine = quenchRoutine
self.quenchParameters = quenchParameters
#########################################################################
#do initial quench
#########################################################################
self.markovE_old = self.markovE
res = \
self.quenchRoutine(self.coords, self.potential.getEnergyGradient, **self.quenchParameters)
newcoords, Equench, self.rms, self.funcalls = res[:4]
self.coords = newcoords
self.markovE = Equench
self.insert_rejected = insert_rejected
if(self.storage):
self.storage(self.markovE, self.coords)
#print the initial quench
self.acceptstep = True
self.trial_energy = self.markovE
self.printStep()
