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


class fixsubstrpdb(process):
  name="fixing substructure PDB file (due to programs treatment differences)"
  short_name="fixing sustructure PDB"
  no_reporting=True

  def RunBody(self,*args,**kwargs):
    pdbcur=self.GetProg('pdbcur')
    if not pdbcur:
      pdbcur=self.AddProg('pdbcur')
    # set the atom type to the "main" atomtype
    if self.inp.Get('model',typ=('substr','partial+substr'),has_atomtypes=True):
      atomtype=self.inp.Get('model',typ=('substr','partial+substr'),has_atomtypes=True).GetAtomType()
      # we assume that the fixing is called from the same process that created the PDB
      if self.parent_process and self.parent_process.GetProg('shelxd'):
        def_res='HAT'
        pdbcur.SetKey('renelement', "({1})/S[S] '{0}'".format(atomtype,def_res))
        pdbcur.SetKey('renatom', "({1})/S[{0}] '{0}'".format(atomtype,def_res))
      if self.parent_process and self.parent_process.GetProg('peakmax'):
        def_res='HOH'
        pdbcur.SetKey('renelement', "({1})/O[O] '{0}'".format(atomtype,def_res))
        pdbcur.SetKey('renatom', "({1})/O[{0}] '{0}'".format(atomtype,def_res))
      if self.parent_process and self.parent_process.GetProg('crunch2'):
        def_res='AA'
        pdbcur.SetKey('renelement', "({1})/S:A '{0}'".format(atomtype,def_res))
        pdbcur.SetKey('renatom', "({1})/S[{0}]:A '{0}'".format(atomtype,def_res))
      # these exceptions are due to refmac not accepting S/I/TA residue types...
      if atomtype=='S':
        pdbcur.SetKey('renresidue', "[{0}]:* 'SO4'".format(atomtype))
        pdbcur.SetKey('renatom', "[{0}]:* '{0}'".format(atomtype))
      elif atomtype=='I':
        pdbcur.SetKey('renresidue', "[{0}]:* 'IOD'".format(atomtype))
        pdbcur.SetKey('renatom', "[{0}]:* '{0}'".format(atomtype))
      elif atomtype=='TA':
        pdbcur.SetKey('renresidue', "[{0}]:* 'TBR'".format(atomtype))
        pdbcur.SetKey('renatom', "(TBR)/{0}[{0}]:* 'TA1'".format(atomtype))
      else:
        pdbcur.SetKey('renresidue', "[{0}]:* '{0}'".format(atomtype))
        pdbcur.SetKey('renatom', "[{0}]:* '{0}'".format(atomtype))
      # another refmac expception: early 5.8 refmac versions do not accept no chain ID
      pdbcur.SetKey('renchain', "/*// W")
      pdbcur.outfilename['pdb']='heavy.pdb'
      pdbcur.Run()
      pdbcur.out.Get('model').SetType('substr')
    else:
      common.Warning('Substructure atom type not defined. This may be fatal if non-shelx steps follow.')
    self.programs.remove(pdbcur)