#!/usr/bin/python
import os,sys
from process import process
import common

class createfree(process):
  name="definition of a free set of reflections"
  short_name="creation of Rfree"
  supported_progs=["sftools"]
  supported_params = {}
  supported_params['fraction'] = common.parameter( desc='fraction of the free reflections', typ=float )
  supported_params['freetype'] = common.parameter( desc='type of the free reflections set', typ=str )


  def TreatInOutPar(self, set_all_par=False):
    self.sft=self.GetOrAddProg('sftools')
    if self.GetParam('fraction') is None:
      self.SetParam('fraction', 0.05)
    if self.GetParam('freetype') is None:
      self.SetParam('freetype', 'freeR')
    process.TreatInOutPar(self,set_all_par)

  def RunBody(self,*args,**kwargs):
    mtzobj = self.inp.Get(filetype='mtz')
    if not mtzobj:
      common.Error('Cannot create free set - no mtz file inputted.')
    exclude_out=self.sft.out.AddNew('exclude', self.sft.nick+'_free.mtz', typ=self.GetParam('freetype'))
    exclude_out.SetLabel('free')
    backup=self.sft.BackupAnyPars()
    self.sft.SetKey( 'read', mtzobj.GetFileName('mtz') )
    self.sft.SetKey( 'calc', ('I', 'col', exclude_out.GetLabel('free'), '=', 'rfree({0})'.format(self.GetParam('fraction'))) )
    self.sft.SetKey( 'write', (exclude_out.GetFile('mtz').name, '\nY') )
    self.sft.SetKey( 'quit\nY' )
    self.sft.Run(clear_out=False)
    self.sft.RestoreAnyPars(backup)