#
from ivm import IVM
dyn = IVM()
# reset ivm topology for torsion-angle dynamics
#
dyn.reset()
protocol.torsionTopology(dyn)
# minc used for final cartesian minimization
#
minc = IVM()
protocol.initMinimize(minc)
protocol.cartesianTopology(minc)
# object which performs simulated annealing
#
from simulationTools import AnnealIVM
init_t = 3000. # Need high temp and slow annealing to converge
cool = AnnealIVM(initTemp=init_t,
finalTemp=25,
tempStep=12.5,
ivm=dyn,
rampedParams=rampedParams)
def accept(potList):
"""
return True if current structure meets acceptance criteria
# initialize ivm topology for torsion-angle dynamics
#for m in media.values():
# m.setFreedom("fixDa, fixRh") #fix tensor Rh, Da, vary orientation
## m.setFreedom("varyDa, varyRh") #vary tensor Rh, Da, vary orientation
protocol.torsionTopology(dyn)
# minc used for final cartesian minimization
#
minc = IVM()
protocol.initMinimize(minc)
#for m in media.values():
# m.setFreedom("varyDa, varyRh") #allow all tensor parameters float here
# pass
protocol.cartesianTopology(minc)
# object which performs simulated annealing
#
init_t = 3500. # Need high temp and slow annealing to converge
cool = AnnealIVM(initTemp =init_t,
finalTemp=25,
tempStep =12.5,
ivm=dyn,
rampedParams = rampedParams)
#cart_cool is for optional cartesian-space cooling
cart_cool = AnnealIVM(initTemp =init_t,
finalTemp=25,