#!/usr/bin/env python
# Sfcheck.py
#   Copyright (C) 2006 CCLRC, Graeme Winter
#
#   This code is distributed under the BSD license, a copy of which is
#   included in the root directory of this package.
#
# 23rd February 2007
#
# A wrapper for the CCP4 program sfcheck, which is used to analyse
# reduced reflections to detect e.g. twinning amongst other things.
#
# This will do:
#
# Second moment analysis
# Determination of "optical" resolution
# Analysis of Eigenvalues
#

import os
import sys

if not os.environ.has_key('XIA2CORE_ROOT'):
  raise RuntimeError, 'XIA2CORE_ROOT not defined'

if not os.path.join(os.environ['XIA2CORE_ROOT'], 'Python') in sys.path:
  sys.path.append(os.path.join(os.environ['XIA2CORE_ROOT'],
                               'Python'))

if not os.environ['XIA2_ROOT'] in sys.path:
  sys.path.append(os.environ['XIA2_ROOT'])

from Driver.DriverFactory import DriverFactory

def Sfcheck(DriverType = None):
  '''Create a wrapper for the CCP4 program sfcheck.'''

  DriverInstance = DriverFactory.Driver(DriverType)

  class SfcheckWrapper(DriverInstance.__class__):
    '''A wrapper class for Sfcheck.'''

    def __init__(self):
      DriverInstance.__class__.__init__(self)

      self.set_executable(os.path.join(
          os.environ.get('CBIN', ''), 'sfcheck'))

      # next handle the input files etc.
      self._hklin = None

      # and the output results - this is all in the log file

      self._number_reflections = None
      self._resolution_range = None
      self._optical_resolution = None
      self._b_factor = None
      self._twinning_test = None
      self._anisotropic_eigenvalues = None
      self._anisotropic_eigenvalues_reliable = True
      self._pseudo_translation = False

      return

    def set_hklin(self, hklin):
      self._hklin = hklin
      return

    def analyse(self):
      if not self._hklin:
        raise RuntimeError, 'HKLIN not defined'

      self.add_command_line('-f')
      self.add_command_line(self._hklin)

      self.start()

      self.close_wait()

      for o in self.get_all_output():

        if 'Perfect twinning test' in o:
          self._twinning_test = float(o.split()[-1])

        if 'Optical Resolution:' in o:
          self._optical_resolution = float(o.split()[-1])

        if 'Ratio of Eigen values' in o:
          self._anisotropic_eigenvalues = tuple(map(float,
                                                    o.split()[-3:]))

        if 'WARNING: program: "anisoscl" is terminated' in o:
          self._anisotropic_eigenvalues_reliable = False


    def get_twinning(self):
      return self._twinning_test

    def get_optical_resolution(self):
      return self._optical_resolution

    def get_anisotropic_eigenvalues(self):
      return self._anisotropic_eigenvalues

    def get_anisotropic_eigenvalues_reliable(self):
      return self._anisotropic_eigenvalues_reliable

  return SfcheckWrapper()

if __name__ == '__main__':
  s = Sfcheck()

  directory = os.path.join(os.environ['X2TD_ROOT'],
                           'Test', 'MAD', 'TS03')

  s.set_hklin(os.path.join(directory, 'MAD_12287_merged_free.mtz'))

  s.analyse()

  print s.get_twinning()
  print s.get_optical_resolution()
  print s.get_anisotropic_eigenvalues()