Data Model version 2.0.6

Method: getMolecularMass


    getter for derived attribute molecularMass

guid: www.ccpn.ac.uk_Fogh_2006-08-16-18:23:34_00040
OpType: get
OpSubType: None
isQuery: True
isAbstract: False
Scope: instance_level
Code: # get formula dictionary
dd = {}
clazz = ccp.api.molecule.ChemComp.ChemAtom

for mr in self.molResidues:
  for ss in (ca.elementSymbol for ca in mr.getByNavigation('chemComp', ('chemCompVars', (mr.linking, mr.descriptor)), 'chemAtoms') if isinstance(ca, clazz)):
    ii = dd.get(ss)
    if ii is None:
      dd[ss] = 1
    else:
      dd[ss] = ii + 1

# calculate mass
xx = self.root.currentChemElementStore
result = sum(ii * xx.findFirstChemElement(symbol=ss).mass for (ss, ii) in dd.iteritems())
  Data Model Version 2.0.6
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  Autogenerated by  PyApiDocGen  revision 1.3   on  Wed Aug 7 15:06:29 2013    from data model package  ccp.api.molecule.Molecule.Molecule   revision 1.66  
  Work done by the CCPN team.
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