Source code for vasppy.xdatcar

from vasppy.poscar import Poscar
import re
import copy
import numpy as np

class Xdatcar:

    lines_offset = 9

    def __init__( self ):
        """
        Initialise a Xdatcar object.

        Args:
            None

        Returns:
            None
        """
        self.poscar = []
        self.poscar.append( Poscar() )
  
    def read_from( self, filename ):
        self.poscar[ 0 ].read_from( filename )
        with open( filename ) as f:
            lines = f.read()
        frame_header = re.compile( '\nDirect configuration=\s+\d+\n' )
        frame_coordinates = [ frame.split("\n") for frame in frame_header.split( lines )[2:] ]
        for f, frame in enumerate( frame_coordinates ):
            self.poscar.append( copy.deepcopy( self.poscar[ 0 ] ) ) 
            self.poscar[-1].coordinates = np.array( [ [ float( e ) for e in frame.pop(0).split()[0:3] ] for i in range( sum( self.poscar[0].atom_numbers ) ) ] )