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 | |
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int | atomCount |
Method Summary | |
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void | readAtoms() |
AtomSetCollection | readAtomSetCollection(BufferedReader reader) |
void | readFrequencies() |
void | readPartialCharges() |
void | recordAtomVector(int modelNumber, int atomCenterNumber, float x, float y, float z) |