#!/usr/bin/env python
# Matthews_coef.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.
#
# 5th June 2006
#
# An example of an matthews_coef CCP4 program wrapper, which can be used
# as the base for other wrappers.
#
# Provides:
#
# Solvent contents given a number of molecules, a sequence length and a unit
# cell and symmetry.

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'))

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

def Matthews_coef(DriverType = None):
  '''A factory for Matthews_coefWrapper classes.'''

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

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

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

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

      self._nmol = 1
      self._nres = 0
      self._cell = None
      self._spacegroup = None

      # results

      self._solvent = 0.0

      return

    # setters follow

    def set_nmol(self, nmol):
      self._nmol = nmol
      return

    def set_nres(self, nres):
      self._nres = nres
      return

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

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

    def compute_solvent(self):

      self.start()

      self.input('cell %f %f %f %f %f %f' % tuple(self._cell))

      # cannot cope with spaces in the spacegroup!

      self.input('symmetry %s' % self._spacegroup.replace(' ', ''))
      self.input('nres %d' % self._nres)
      self.input('nmol %d' % self._nmol)

      self.close_wait()

      self.check_for_errors()
      self.check_ccp4_errors()

      # get the useful information out from here...

      for line in self.get_all_output():
        if 'Assuming protein density' in line:
          self._solvent = 0.01 * float(line.split()[-1])

      return

    def get_solvent(self):
      return self._solvent


  return Matthews_coefWrapper()

if __name__ == '__main__':

  # then run a test!

  m = Matthews_coef()

  m.set_spacegroup('P43212')
  m.set_cell((96.0, 96.0, 36.75, 90.0, 90.0, 90.0))
  m.set_nmol(2)
  m.set_nres(82)

  m.compute_solvent()

  print m.get_solvent()