def mc_move(i, E_old, X_old, Xeq, forceMatrix, E_m_minus_1, E_m_minus_2, L, a1,
a2, a3):
import copy
import harmonic as ha
Xtemp = copy.deepcopy(X_old)
X_temp = getNewConfig(i, Xtemp, L)
X_new = copy.deepcopy(X_temp)
E_new, energyPerParticle = getEnergyConfig(X_new, a1, a2, a3)
P_old2new = getProbTransition(E_new, E_old, E_m_minus_1, E_m_minus_2)
hasMoved = False
if (P_old2new >= random()):
hasMoved = True
########################################################################################
import os
c = counter()
# if (c % 5 == 0):
# if (c % 100 == 0):
if (c % 1000 == 0):
nAtoms = len(X_old)
out = "/Users/chinchay/Documents/9_Git/reverseEnergyPartitioning/ovitoPlots/moves." + str(
c) + ".xyz"
pos = str(nAtoms) + "\n\n"
for i in range(len(X_new)):
pos += "H " + str(X_new[i][0]) + " " + str(
X_new[i][1]) + " " + str(X_new[i][2]) + "\n"
#
pos += "\n"
f = open(out, "w")
f.write(pos)
f.close()
#######################################################
rHyper, deltaEharmonic = ha.getHarmonicEnergy(
X_new, Xeq, forceMatrix)
out = "/Users/chinchay/Documents/9_Git/reverseEnergyPartitioning/ovitoPlots/rHyperEHarmonic" + str(
c) + ".txt"
s = str(rHyper) + " , " + str(deltaEharmonic) + " , " + str(
E_new) + "\n"
# s = str(rHyper) + " , " + str(deltaEharmonic) + "\n"
f = open(out, "w")
f.write(s)
f.close()
return E_new, X_new, hasMoved
#
X = copy.deepcopy(X_old)
return E_old, X, hasMoved
def mc_move(i, E_old, structX_old, structXeq, forceMatrix, E_m_minus_1, E_m_minus_2, L, radio, dRneighborsFromEachSite):
import copy
import harmonic as ha
structXtemp = copy.deepcopy(structX_old)
structX_temp = getNewConfig(i, structXtemp, L)
structX_new = copy.deepcopy(structX_temp)
E_new = getEnergyConfig(structX_new, radio, dRneighborsFromEachSite)
P_old2new = getProbTransition(E_new, E_old, E_m_minus_1, E_m_minus_2)
hasMoved = False
if ( P_old2new >= random() ):
hasMoved = True
########################################################################################
import os
c = counter()
# if (c % 5 == 0):
# if (c % 100 == 0):
if (c % 1000 == 0):
nAtoms = structX_old.num_sites
out = "/Users/chinchay/Documents/9_Git/reverseEnergyPartitioning/ovitoPlots/moves." + str(c) + ".xyz"
pos = str(nAtoms) + "\n\n"
for i in range(nAtoms):
pos += str(structX_new[i].specie) + str(structX_new[i].x) + " " + str(structX_new[i].y) + " " + str(structX_new[i].z) + "\n"
#
pos += "\n"
f = open(out, "w")
f.write(pos)
f.close()
#######################################################
rHyper, deltaEharmonic = ha.getHarmonicEnergy(structX_new.cart_coords, structXeq.cart_coords, forceMatrix)
out = "/Users/chinchay/Documents/9_Git/reverseEnergyPartitioning/ovitoPlots/rHyperEHarmonic" + str(c) + ".txt"
s = str(rHyper) + " , " + str(deltaEharmonic) + " , " + str(E_new) + "\n"
# s = str(rHyper) + " , " + str(deltaEharmonic) + "\n"
f = open(out, "w")
f.write(s)
f.close()
return E_new, structX_new, hasMoved
#
structX = copy.deepcopy(structX_old)
return E_old, structX, hasMoved
def move(i, X, Xeq, forceMatrix, L):
X = mc.getNewConfig(i, X, L)
rHyper, deltaEharmonic = ha.getHarmonicEnergy(X, Xeq, forceMatrix)
return rHyper, deltaEharmonic