org.jmol.adapter.readers.more
public class QchemReader extends AtomSetCollectionReader
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
| Field Summary | |
|---|---|
| int | atomCount |
| Method Summary | |
|---|---|
| void | readAtoms() |
| AtomSetCollection | readAtomSetCollection(BufferedReader reader) |
| void | readFrequencies() |
| void | readPartialCharges() |
| void | recordAtomVector(int modelNumber, int atomCenterNumber, float x, float y, float z) |