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xray.py

#A* -------------------------------------------------------------------
#B* This file contains source code for the PyMOL computer program
#C* copyright 1998-2000 by Warren Lyford Delano of DeLano Scientific. 
#D* -------------------------------------------------------------------
#E* It is unlawful to modify or remove this copyright notice.
#F* -------------------------------------------------------------------
#G* Please see the accompanying LICENSE file for further information. 
#H* -------------------------------------------------------------------
#I* Additional authors of this source file include:
#-* 
#-* 
#-*
#Z* -------------------------------------------------------------------

try:
   import sglite

   from cmd import QuietException, \
        _feedback,fb_module,fb_mask 

   # xray.py 
   # This section contains python code for supporting
   # x-ray crystallography functions

   def sg_sym_to_mat_list(sgsymbol):
      try:
         Symbols_Inp = sglite.SgSymbolLookup(sgsymbol)
         if(Symbols_Inp):
            HallSymbol = Symbols_Inp['Hall']
            SgOps = sglite.SgOps(HallSymbol)
            nLTr = SgOps.get_nLTr()
            fInv = SgOps.get_fInv()
            nSMx = SgOps.get_nSMx()
            result = []
            rb = float(sglite.SRBF)
            tb = float(sglite.STBF)
            for iLTr in xrange(nLTr):
               for iInv in xrange(fInv):
                  for iSMx in xrange(nSMx):
                     Mx = SgOps.getLISMx(iLTr, iInv, iSMx, +1)
                     result.append([[ Mx[0]/rb, Mx[1]/rb, Mx[2]/rb, Mx[9 ]/tb],
                                    [ Mx[3]/rb, Mx[4]/rb, Mx[5]/rb, Mx[10]/tb],
                                    [ Mx[6]/rb, Mx[7]/rb, Mx[8]/rb, Mx[11]/tb],
                                    [        0,        0,        0,         1]] )                  
      except:
         if(_feedback(fb_module.symmetry,fb_mask.errors)):
            print "Symmetry-Error: Urecognized space group symbol '"+sgsymbol+"'."
         result = None
      return result

except:
   print "Error: unable to import xray module (no symmetry support)."
   def sg_sym_to_mat_list(sgsymbol):
      return None
   

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