diff --git a/contrib/marat/nwchem-python/pdbrecord.py b/contrib/marat/nwchem-python/pdbrecord.py index dc3348d061..738426535e 100644 --- a/contrib/marat/nwchem-python/pdbrecord.py +++ b/contrib/marat/nwchem-python/pdbrecord.py @@ -39,32 +39,37 @@ class PDBRecord: # 77 - 78 LString(2) element Element symbol, right-justified. # 79 - 80 LString(2) charge Charge on the atom. - def __init__(self,line): - ''' - Constructor - ''' - self.buf=line +# def __init__(self,line): +# ''' +# Constructor +# ''' +# pass - - def recordName(self): - return PDBRecord.genrecord(self.buf,self.irecord) - - def atomName(self): - return PDBRecord.genrecord(self.buf,self.iname) - - def resName(self): - return PDBRecord.genrecord(self.buf,self.iresname) - - def elemName(self): - return PDBRecord.genrecord(self.buf,self.iel) + @staticmethod + def recordName(buf): + return PDBRecord.genrecord(buf,PDBRecord.irecord) - def resId(self): - return int(PDBRecord.genrecord(self.buf,self.iresid)) + @staticmethod + def atomName(buf): + return PDBRecord.genrecord(buf,PDBRecord.iname) - def atomCoord(self): - return [float(PDBRecord.genrecord(self.buf,self.ix)), - float(PDBRecord.genrecord(self.buf,self.iy)), - float(PDBRecord.genrecord(self.buf,self.iz))] + @staticmethod + def resName(buf): + return PDBRecord.genrecord(buf,PDBRecord.iresname) + + @staticmethod + def elemName(buf): + return PDBRecord.genrecord(buf,PDBRecord.iel) + + @staticmethod + def resId(buf): + return int(PDBRecord.genrecord(buf,PDBRecord.iresid)) + + @staticmethod + def atomCoord(buf): + return [float(PDBRecord.genrecord(buf,PDBRecord.ix)), + float(PDBRecord.genrecord(buf,PDBRecord.iy)), + float(PDBRecord.genrecord(buf,PDBRecord.iz))] def getDict(self): @@ -88,15 +93,15 @@ class PDBRecord: if __name__ == '__main__': aline1="ATOM 588 1HG GLU 18 -13.363 -4.163 -2.372 1.00 0.00 H" - pdb1 = PDBRecord(aline1) + print aline1 - print pdb1.recordName() - print pdb1.atomName() - print pdb1.resName() - print pdb1.resId() - print pdb1.elemName() - print pdb1.atomCoord() - print pdb1.getDict() + print PDBRecord.recordName(aline1) + print PDBRecord.atomName(aline1) + print PDBRecord.resName(aline1) + print PDBRecord.resId(aline1) + print PDBRecord.elemName(aline1) + print PDBRecord.atomCoord(aline1) +# print pdb1.getDict() # Example # 1 2 3 4 5 6 7 8