Source code for masci_tools.io.kkr_read_shapefun_info

###############################################################################
# Copyright (c), 2018 Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany.    #
#                All rights reserved.                                         #
# This file is part of the Masci-tools package.                               #
# (Material science tools)                                                    #
#                                                                             #
# The code is hosted on GitHub at https://github.com/judftteam/masci-tools    #
# For further information on the license, see the LICENSE.txt file            #
#                                                                             #
###############################################################################
"""
Reading of shpefun files of KKR
"""

__version__ = 0.1


def read_shapefun(path='.'):
    """
  Read vertices of shapefunctions with
  Zoom into shapefun of a single atom

  :author: Philipp Ruessmann

  :param path: path where voronoi output is found (optional, defaults to './')

  :returns pos: positions of the centers of the shapefunctions
  :returns out: dictionary of the vertices of the shapefunctions
  """
    from masci_tools.io.common_functions import search_string
    from numpy import array

    path += '/'

    # first read vertices file
    with open(path + 'vertices.dat', encoding='utf-8') as f:
        out = {}
        face, face_old = -1, -1
        for line in f:
            if '# serial:' in line[:9]:
                # skip line with serial number
                pass
            else:
                if 'representative' in line:
                    atm = int(line.split()[-1])
                    i_newat = 1
                elif 'Face' in line:
                    i_newat = 0
                    face = int(line.split()[-1])
                    i_newface = 1
                    tmp = []
                else:
                    i_newface = 0
                    tmp2 = line.split()
                    if tmp2 != []:
                        tmp2 = [float(i) for i in tmp2]
                        tmp.append(tmp2)
                    atm_old, face_old = atm, face
                if face_old != face:
                    out[atm, face] = tmp

    # then read positions from inputcard
    with open(path + 'inputcard', encoding='utf-8') as file:
        inp = file.readlines()
        # convert to uppercase
        for index, line in enumerate(inp):
            inp[index] = line.upper()
        # search number of atoms in inputcard
        iline = search_string('NAEZ', inp)
        if iline < 0:
            iline = search_string('NATYP', inp)
            if iline == -1:
                raise ValueError('Error reading NAEZ or NATYP from inputcard.')
        naez = int(inp.pop(iline).split('=')[1].split()[0])

        # read rbasis positions
        iline = search_string('RBASIS', inp)
        if iline >= 0:
            pos = []
            for iatom in range(naez):
                pos.append(inp.pop(iline + 1))
            # finally convert to float arrays
            pos = array([[float(j) for j in i.split()[:3]] for i in pos])
        else:
            raise ValueError('Error reading RBASIS from inputcard.')

    return pos, out