org.jmol.adapter.readers.more

Class QchemReader

public class QchemReader extends AtomSetCollectionReader

A reader for Q-Chem 2.1 Q-Chem is a quantum chemistry program developed by Q-Chem, Inc. (http://www.q-chem.com/)

Molecular coordinates and normal coordinates of vibrations are read.

This reader was developed from a single output file, and therefore, is not guaranteed to properly read all Q-chem output. If you have problems, please contact the author of this code, not the developers of Q-chem.

This is a hacked version of Miguel's GaussianReader

Version: 1.0

Author: Steven E. Wheeler (swheele2@ccqc.uga.edu)

Field Summary
intatomCount
Method Summary
voidreadAtoms()
AtomSetCollectionreadAtomSetCollection(BufferedReader reader)
voidreadFrequencies()
voidreadPartialCharges()
voidrecordAtomVector(int modelNumber, int atomCenterNumber, float x, float y, float z)

Field Detail

atomCount

int atomCount

Method Detail

readAtoms

void readAtoms()

readAtomSetCollection

public AtomSetCollection readAtomSetCollection(BufferedReader reader)

readFrequencies

void readFrequencies()

readPartialCharges

void readPartialCharges()

recordAtomVector

void recordAtomVector(int modelNumber, int atomCenterNumber, float x, float y, float z)