def load(self): "Rewrite load method" PosCar.load(self) with open(self.filename, 'r') as f: for i in range(self.totline): f.readline() #get dimension of 3d array grid = f.readline().strip(whitespace) empty = not grid # empty row while empty: grid = f.readline().strip(whitespace) empty = not grid x, y, z = line2list(grid, dtype=int) #read electron localization function data elf_data = [] for line in f: datalist = line2list(line) elf_data.extend(datalist) ######################################### # # # !!! Notice !!! # # NGX is the length of the **0th** axis # # NGY is the length of the **1st** axis # # NGZ is the length of the **2nd** axis # # # ######################################### #reshape to 3d array elf_data = np.array(elf_data).reshape((x, y, z), order='F') #set attrs self.grid = x, y, z self.elf_data = elf_data return
def load(self): "Rewrite load method" PosCar.load(self) with open(self.filename(), 'r') as f: for i in xrange(self.totline): f.readline() #get dimension of 3d array grid = f.readline().strip(whitespace) empty = not grid # empty row while empty: grid = f.readline().strip(whitespace) empty = not grid x, y, z = line2list(grid, dtype=int) #read electron localization function data elf_data = [] for line in f: datalist = line2list(line) elf_data.extend(datalist) ######################################### # # # !!! Notice !!! # # NGX is the length of the **0th** axis # # NGY is the length of the **1st** axis # # NGZ is the length of the **2nd** axis # # # ######################################### #reshape to 3d array elf_data = np.array(elf_data).reshape((x, y, z), order='F') #set attrs self.grid = x, y, z self.elf_data = elf_data return