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
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 __init__(self, filename='ELFCAR'):
"""
Create a ELFCAR file class.
Example:
>>> a = ElfCar()
Class attributes descriptions
==============================================================
Attribute Description
============== =============================================
filename string, name of the ELFCAR file
------------- ame as PosCar ------------
bases_const float, lattice bases constant
bases np.array, bases of POSCAR
atoms list of strings, atom types
ntot int, the number of total atom number
natoms list of int, same shape with atoms
atom number of atoms in atoms
tf list of list, T&F info of atoms
data np.array, coordinates of atoms, dtype=float64
------------- ame as PosCar ------------
elf_data 3d array
plot_contour method, use matplotlib to plot contours
plot_mcontours method, use Mayavi.mlab to plot beautiful contour
plot_contour3d method, use mayavi.mlab to plot 3d contour
plot_field method, plot scalar field for elf data
============== =============================================
"""
PosCar.__init__(self, filename=filename)
