# pcf_reader.py

class pcf_reader:
  def __init__(self, path):
    self.path = path
    self.ignore = ["?", "'?'", ".", "'.'"]

  def read_pcf(self):
    """Reads the .pcf file with the given path.

    Returns a dictionary of cif items found in the .pcf file."""

    pcf = {}
    rfile = open(self.path, 'r')
    lines = {}

    i = 0
    for line in rfile:
      lines[i] = line.strip()
      i += 1

    i = 0

    items = [
      "_symmetry_cell_setting",
      "_symmetry_space_group_name_H-M",
      #"_cell_measurement_temperature",
      "_exptl_crystal_description",
      "_exptl_crystal_colour",
      "_exptl_crystal_size_min",
      "_exptl_crystal_size_mid",
      "_exptl_crystal_size_max",
      "_exptl_crystal_density_meas",
      "_exptl_crystal_density_method",
      "_exptl_absorpt_correction_type",
      "_diffrn_radiation_monochromator",
      "_diffrn_source",
      "_diffrn_radiation_type",
      "_diffrn_measurement_device_type",
      "_diffrn_measurement_method",
      "_diffrn_detector_area_resol_mean",
      "_diffrn_standards_number",
      "_diffrn_standards_interval_count",
      #"_diffrn_standards_decay_%",
      "_cell_measurement_reflns_used",
      "_cell_measurement_theta_min",
      "_cell_measurement_theta_max",
      #"_diffrn_ambient_temperature",
    ]

    for line in lines:
      for item in items:
        try:
          #if line.split()[0] == "%s" %item:
          if lines[i].split()[0] == "%s" %item:
            str_list = lines[i].split()[1:]
            if len(str_list) > 1:
              txt = ' '.join([s for s in str_list])
            else:
              txt = str_list[0]
            txt = txt.strip("'").rstrip()
            #txt = str.strip(txt, "'")
            if txt not in self.ignore:
              txt = self.value_exceptions()
              if txt is not None:
                pcf.setdefault("%s" %item, "%s" %txt)
        except:
          pass
      i += 1
    self.pcf_d = pcf
    return pcf
  
  def value_exceptions(self, item, value):
    ## In some Bruker p4p files the default here is 0, which is rubbish
    if item == "_exptl_crystal_density_meas":
      if value == 0: value = "."
    return value

if __name__ == '__main__':
  a = pcf_reader('C:/datasets/Richard 4th year project/Crystals/06rjg003/work/rjg003_m.pcf')
  info = a.read_pcf()
  print