Source code for EPWpy.structure.structure

import numpy as np





class structure:
    """ This is the structure class that contains the structure info """

    def __init__(self, filename, data=None):
        if data is None:
            data = []

        self.filename = filename
        if  (len(data.keys()) == 0):
            self.atom_pos_frac,\
            self.atom_pos_cart,\
            self.lattice_vector,\
            self.mat,\
            self.materials,\
            self.natoms, \
            self.lattice_const = self.atomic_positions()
        else:
            self.atom_pos_frac,\
            self.atom_pos_cart,\
            self.lattice_vector,\
            self.mat,\
            self.materials,\
            self.natoms, \
            self.lattice_const = self.atomic_positions()



    def atomic_position(self):

        atom_pos_frac,atom_cart,lattice_vector,mat,materials,natoms, a = main_extract([0.0,0.0],self.structure,T=1)
        return(atom_pos,lattice_vec,mat,materials,natoms,a)