def setup(self, step, time, configuration):
self.__initTime = time
typeList = configuration.types()
self.__histSize = 2*len(typeList)
self.__histogram = []
for i in range(0, self.__histSize):
self.__histogram.append(foldyFloatList())
ourLattice = configuration.lattice()
ourReps = ourLattice.repetitions()
self.__width = ourReps[0]
self.__height = ourReps[1]
total = 0
for i in range(0, self.__width):
for j in range(0, self.__height):
if typeList[self.__height*i+j] in self.__spec:
leftI = (i-1+self.__width)%self.__width
rightI = (i+1+self.__width)%self.__width
upJ = (j+1+self.__height)%self.__height
downJ = (j-1+self.__height)%self.__height
if typeList[self.__height*leftI+j] in self.__spec:
total += 1
if typeList[self.__height*rightI+j] in self.__spec:
total += 1
if typeList[self.__height*i+upJ] in self.__spec:
total += 1
if typeList[self.__height*i+downJ] in self.__spec:
total += 1
self.__currTot = total
self.__lastTime = time
self.__currentTime = time
def finalize(self):
self.__lastTime = self.__currentTime
self.__finalHist = []
totalWeight = foldyFloatList()
for data in self.__histogram:
temp = data.extractSum()
totalWeight.addValue(temp)
self.__finalHist.append(temp)
ovTot = totalWeight.extractSum()
for index in range(0, self.__histSize):
self.__finalHist[index] = self.__finalHist[index]/float(ovTot)
def setup(self, step, time, configuration):
self.__initTime = time
typeList = configuration.types()
self.__histSize = len(typeList)
self.__histogram = []
for i in range(0, self.__histSize):
self.__histogram.append(foldyFloatList())
total = 0
for i in typeList:
if i in self.__spec:
total += 1
self.__currTot = total
def setup(self, step, time, configuration):
self.__initTime = time
typeList = configuration.types()
# There are up to 3 bonds (6 half-bonds) per atom
self.__histSize = 3*len(typeList)
self.__histogram = []
for i in range(0, self.__histSize):
self.__histogram.append(foldyFloatList())
ourLattice = configuration.lattice()
ourReps = ourLattice.repetitions()
self.__width = ourReps[0]
self.__height = ourReps[1]
self.__depth = ourReps[2]
self.__lastTime = time
self.__currentTime = time
def setup(self, step, time, configuration):
self.__initTime = time
typeList = configuration.types()
# There are up to 3 bonds (6 half-bonds) per atom
self.__histSize = 3 * len(typeList)
self.__histogram = []
for i in range(0, self.__histSize):
self.__histogram.append(foldyFloatList())
ourLattice = configuration.lattice()
ourReps = ourLattice.repetitions()
self.__width = ourReps[0]
self.__height = ourReps[1]
self.__depth = ourReps[2]
self.__lastTime = time
self.__currentTime = time
import sys
for x in sys.path:
print x
from foldyFloatList import foldyFloatList
a = foldyFloatList()
a.addValue(1.0)
print(a.toString())
a.addValue(2.0)
print(a.toString())
a.addValue(3.0)
print(a.toString())
a.addValue(4.0)
print(a.toString())
a.addValue(5.0)
print(a.toString())
a.addValue(6.0)
print(a.toString())
a.addValue(-1.0)
print(a.toString())
a.addValue(7.0)
print(a.toString())
a.addValue(-8.0)
print(a.toString())
a.addValue(1.0)
print(a.toString())
a.addValue(3.0)
print(a.toString())
a.addValue(-10.0)
print(a.toString())
a.addValue(3.0)