org.jmol.adapter.readers.more

Class AdfReader

public class AdfReader extends AtomSetCollectionReader

A reader for ADF output. Amsterdam Density Functional (ADF) is a quantum chemistry program by Scientific Computing & Modelling NV (SCM) (http://www.scm.com/).

Molecular coordinates, energies, and normal coordinates of vibrations are read. Each set of coordinates is added to the ChemFile in the order they are found. Energies and vibrations are associated with the previously read set of coordinates.

This reader was developed from a small set of example output files, and therefore, is not guaranteed to properly read all ADF output. If you have problems, please contact the author of this code, not the developers of ADF.

Version: 1.0

Author: Bradley A. Smith (yeldar@home.com)

Field Summary
Stringenergy
Method Summary
AtomSetCollectionreadAtomSetCollection(BufferedReader reader)
Read the ADF output.
voidreadCoordinates()
Reads a set of coordinates
voidreadFrequencies()
Reads a set of vibrations.

Field Detail

energy

String energy

Method Detail

readAtomSetCollection

public AtomSetCollection readAtomSetCollection(BufferedReader reader)
Read the ADF output.

Parameters: reader input stream

Returns: a ChemFile with the coordinates, energies, and vibrations.

readCoordinates

private void readCoordinates()
Reads a set of coordinates

Throws: Exception if an I/O error occurs

readFrequencies

private void readFrequencies()
Reads a set of vibrations.

Throws: Exception if an I/O error occurs