Esempio n. 1
0
	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()
Esempio n. 2
0
	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()