Shift Differences to B-factor macro

File contents

ISOTOPE_SCALE = {'1H':100.0,'15N':20.0,'13C':10.0,}

def setBFactorFromShiftDiff(argServer):

  sdList = argServer.getMeasurementList('ShiftDifferenceList')  

  if sdList is None:
    msg = 'No Shift Difference list, cannot continue.\n'
    msg += 'Make shift difference lists by comparing peak lists'
    msg += ' or shift lists at Menu::DataAnalysis::Shift Differences'
    argServer.showWarning(msg)
    return

  structure = argServer.getStructure()

  if structure is None:
    msg = 'No structure, cannot continue.\n'
    msg += 'Load a PDB structure via Menu::Structure::Structures:[Import]'
    argServer.showWarning(msg)
    return

  question = 'Do you want to spread the B factor to all atoms in a residue?'
  if argServer.askYesNo(question):
    wholeResidue = True
  else:
    wholeResidue = False  

  atomsDict = {}
  for measurement in sdList.measurements:
    resonance = measurement.resonance
    scale = ISOTOPE_SCALE.get(resonance.isotopeCode, 10.0)
    resonanceSet = resonance.resonanceSet
    
    if resonanceSet:
      for atom in resonanceSet.findFirstAtomSet().atoms:
         atomsDict[atom] = measurement.value * scale

  for chain in structure.coordChains:
    for residue in chain.residues:
      for atom in residue.atoms:
        value = atomsDict.get(atom.atom)
      
        if value is not None:
 
          if wholeResidue:
            for atom2 in residue.atoms:
              for coord in atom2.coords:
                coord.bFactor = value
 
          else:
            for coord in atom.coords:
              coord.bFactor = value

  strucId = '%s:%d' % (structure.molSystem.code, structure.ensembleId)
  msg = 'Shift differences from list %d stored as bFactors in structure %s.\n'
  msg += 'B-factor values will be written out when you export the structure as a PDB file.'
  argServer.showInfo(msg % (sdList.serial,strucId))