# Path: orbkit/units.py



import numpy
from orbkit.units import a0_to_aa
    Contains a partial charge for each atom.
  comments : str, optional
    Specifies the second (comment) line of the pdb file.
  angstrom : bool, optional
    If True, conversion of molecular coordinates from Bohr radii to Angstrom.
  '''
  
  # Check for charges
  if charges is None:
    charges = numpy.zeros(len(geo_spec))
    
  # Open an empty file 
  fid = open('%(f)s.pdb' % {'f': filename},'w')
  
  # Write HEADER, TITLE and AUTHOR
  fid.write('HEADER\n')
  fid.write('TITLE    %s\n' % comments)
  fid.write('AUTHOR    orbkit\n') 
  
  # Write ATOM records
  string = ''
  for il in range(len(geo_spec)):
    string = 'ATOM    %s' % (il+1)
    while len(string) < 13:
      string += ' '
    string += '%s' % (geo_info[il][0])
    while len(string) < 17:
      string += ' '
    xyz = geo_spec[il]
    if angstrom:

# Path: orbkit/units.py



# Path: orbkit/output/pdb.py
import numpy
from orbkit.units import a0_to_aa

    Contains a partial charge for each atom.
  comments : str, optional
    Specifies the second (comment) line of the pdb file.
  angstrom : bool, optional
    If True, conversion of molecular coordinates from Bohr radii to Angstrom.
  '''
  
  # Check for charges
  if charges is None:
    charges = numpy.zeros(len(geo_spec))
    
  # Open an empty file 
  fid = open('%(f)s.pdb' % {'f': filename},'w')
  
  # Write HEADER, TITLE and AUTHOR
  fid.write('HEADER\n')
  fid.write('TITLE    %s\n' % comments)
  fid.write('AUTHOR    orbkit\n') 
  
  # Write ATOM records
  string = ''
  for il in range(len(geo_spec)):
    string = 'ATOM    %s' % (il+1)
    while len(string) < 13:
      string += ' '
    string += '%s' % (geo_info[il][0])
    while len(string) < 17:
      string += ' '
    xyz = geo_spec[il]
    if angstrom:

      xyz *= a0_to_aa