def __init__(self
,natoms,r_ij
,eleNums,eleNames
,eleMasses,nPool
,stride,subString
,boxAdd,surface
,surfGA):
self.natoms = natoms
self.r_ij = r_ij
self.eleNums = eleNums
self.eleNames = eleNames
self.eleMasses = eleMasses
self.nPool = nPool
self.stride = stride
self.subString = subString
self.boxAdd = boxAdd
'''
Surface Object.
'''
self.surface = surface
self.surfGA = surfGA
db.lock()
self.calcNum = db.findLastDir() + 1
os.system("mkdir " + str(self.calcNum))
db.unlock()
self.genRan()
def runCalc(self):
'''
Start calculation
making new
directory.
'''
db.lock()
self.calcNum = db.findLastDir() + 1
while os.path.exists(str(self.calcNum)):
self.calcNum = db.findLastDir() + 1
os.system("mkdir " + str(self.calcNum))
self.produceOffspring()
db.unlock()
self.minimise()