Commit 7223e6d6 authored by Sherri Hadian's avatar Sherri Hadian
Browse files

Changes to csl_generator, uploading img

parent 96cb6401
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+13 −8
Original line number Diff line number Diff line
@@ -12,13 +12,13 @@ Usage = """
 The code runs in two modes.

 First mode:
  "python CSLgenerator axis(u v w) [limit]" ----->  Where the u v w are the
  "python CSLgenerator.py axis(u v w) [limit]" ----->  Where the u v w are the
  indices of the rotation axis such as 1 0 0, 1 1 1, 1 1 0 and so on. The limit
  is the maximum Sigma of interest.
  (the limit by default: 100)

 Second mode:
 "python CSLgenerator axis(u v w) basis sigma [limit]" -----> Where basis is
 "python CSLgenerator.py axis(u v w) basis sigma [limit]" -----> Where basis is
  either fcc, bcc, diamond or sc. You read the sigma of interest from the first
  mode run. The limit here refers to CSL GB inclinations. The bigger the limit,
  the higher the indices of CSL planes.
@@ -603,7 +603,7 @@ def Ortho_fcc_bcc(basis, O1, O2):

def Write_to_io(axis, m, n, basis):

    my_dict = {'GB_plane': '[1,1,1]', 'lattice_parameter': '4',
    my_dict = {'GB_plane': str([axis[0], axis[1], axis[2]]), 'lattice_parameter': '4',
               'overlap_distance': '0.3', 'which_g': 'g1',
               'rigid_trans': 'no', 'a': '10', 'b': '5',
               'dimensions': '[1,1,1]'}
@@ -614,7 +614,7 @@ def Write_to_io(axis, m, n, basis):
                'csl_generator as GB1 \n \n')
        f.write(list(my_dict.keys())[0] + ': ' + list(my_dict.values())[0] +
                '\n')
        f.write('# lattic parameter in the units of interest \n \n')
        f.write('# lattic parameter in Angstrom \n \n')
        f.write(list(my_dict.keys())[1] + ': ' + list(my_dict.values())[1] +
                '\n')
        f.write('# atoms that are closer than this fraction of the lattice '
@@ -695,8 +695,12 @@ def main():

        try:
            t, m, n = get_theta_m_n_list(uvw, sigma)[0]
            print(type(uvw), type(m), type(n), type(basis))
            Write_to_io(uvw, m, n, basis)

            print("----------List of possible CSL planes for Sigma {}---------"
                  .format(sigma))
            print(" GB1---------------GB2-------------Type----------"
                  "Number of Atoms ")
            print_list_GB_Planes(uvw, basis, m, n, lim)

        except:
@@ -717,6 +721,7 @@ def main():
                print (2*'\n')
                print('You have chosen a large limit! It may take a while ...')
                print (2*'\n')

            print("----------List of possible CSL planes for Sigma {}---------"
                  .format(sigma))
            print(" GB1---------------GB2-------------Type----------"