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Package MolKit :: Module pdbWriter :: Class PdbqWriter
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Class PdbqWriter

source code

moleculeWriter.MoleculeWriter --+    
                                |    
                        PdbWriter --+
                                    |
                                   PdbqWriter
Known Subclasses:
PdbqsWriter, PdbqtWriter
Class to write data records from a molecule tree to a pdbq file. Has methods for the user to add own records and to write the record.

Instance Methods [hide private]
  __init__(self)
Constructor:
  write_records(self, file, molecule)
Writes the record types up to ATOM to the pdb file.
  defineATOM_HETATMRecord(self, atm)
Define the ATOM or HETATM rec for the given atm

Inherited from PdbWriter: addRecord, defineConnectSection, defineCoordsSection, defineHELIXRecords, defineHYDBNDRecords, defineSHEETRecords, defineSecondaryStructureSection, defineTERRecord, defineTURNRecords, formatName, write, write_atom


Method Details [hide private]

__init__(self)
(Constructor)

source code 
Constructor:
Overrides: PdbWriter.__init__

write_records(self, file, molecule)

source code 
Writes the record types up to ATOM to the pdb file. For each record type, write_records first looks at userRecords to get the record info; if they record type is not there, the method looks in the parser records, but only for the 'mandatory' or 'required' record types, or if the user_Records has the keyword but no record. If there is no record for a 'mandatory' type, a warning is printed. 'required' types are those written if the record is specified by the user or if it is in the parser records, but no waring is printed. All record types not mandatory or required are optional and must be specified by the user to be written.

defineATOM_HETATMRecord(self, atm)

source code 
Define the ATOM or HETATM rec for the given atm
Overrides: PdbWriter.defineATOM_HETATMRecord

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