#!/usr/bin/env python
# Scalepack2mtz.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.
#
# A wrapper for the jiffy program scalepack2mtz to convert merged
# scalepack files to MTZ format - with an added spacegroup and
# pname/xname/dname stuff.
#

import os
import sys

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

sys.path.append(os.path.join(os.environ['XIA2CORE_ROOT'],
                             'Python'))

from Driver.DriverFactory import DriverFactory
from Decorators.DecoratorFactory import DecoratorFactory

def Scalepack2mtz(DriverType = None):
  '''A factory for Scalepack2mtzWrapper classes.'''

  DriverInstance = DriverFactory.Driver(DriverType)
  CCP4DriverInstance = DecoratorFactory.Decorate(DriverInstance, 'ccp4')

  class Scalepack2mtzWrapper(CCP4DriverInstance.__class__):
    '''A wrapper for Scalepack2mtz, using the CCP4-ified Driver.'''

    def __init__(self):
      # generic things
      CCP4DriverInstance.__class__.__init__(self)

      self.set_executable(os.path.join(
          os.environ.get('CBIN', ''), 'scalepack2mtz'))

      # specific information
      self._pname = None
      self._xname = None
      self._dname = None
      self._spacegroup = None

      # optional information
      self._cell = None

      return

    def set_spacegroup(self, spacegroup):
      self._spacegroup = spacegroup

    def set_cell(self, cell):
      self._cell = cell

    def set_project_info(self, pname, xname, dname):
      self._pname = pname
      self._xname = xname
      self._dname = dname

    def convert(self):
      self.check_hklin()
      self.check_hklout()

      if not self._spacegroup:
        raise RuntimeError, 'spacegroup must be assigned'

      self.start()

      self.input('symmetry %s' % self._spacegroup)
      if self._pname and self._xname and self._dname:
        self.input('name project %s crystal %s dataset %s' % \
                   (self._pname, self._xname, self._dname))
      if self._cell:
        self.input('cell %f %f %f %f %f %f' % self._cell)

      self.close_wait()

      try:
        self.check_for_errors()
        self.check_ccp4_errors()

      except RuntimeError, e:
        try:
          os.remove(self.get_hklout())
        except:
          pass

        raise e

      return

  return Scalepack2mtzWrapper()

if __name__ == '__main__':

  # then run a test

  hklin = os.path.join(os.environ['X2TD_ROOT'],
                       'Test', 'UnitTest', 'Interfaces',
                       'Scaler', 'Merged', 'TS00_13185_scaled_INFL.sca')

  hklout = 'TS00_13185_INFL.mtz'

  s2m = Scalepack2mtz()

  s2m.set_hklin(hklin)
  s2m.set_hklout(hklout)
  s2m.set_spacegroup('P212121')
  s2m.set_project_info('TS00', 'X13185', 'INFL')
  s2m.convert()