org.jmol.adapter.readers.more
public class PsiReader extends AtomSetCollectionReader
| Field Summary | |
|---|---|
| Vector | atomNames |
| int | gaussianCount |
| Hashtable | moData |
| Vector | orbitals |
| int | shellCount |
| Vector | shellsByUniqueAtom |
| Hashtable | uniqueAtomMap |
| Method Summary | |
|---|---|
| void | addMOData(int nColumns, Vector[] data, Hashtable[] mos) |
| void | readAtoms(boolean isInitial) |
| AtomSetCollection | readAtomSetCollection(BufferedReader reader) |
| void | readBasis() |
| void | readMolecularOrbitals() |
| void | readSCFDone()
Interprets the SCF Done: section.
|
| void | readUniqueAtoms() |
Parameters: reader BufferedReader associated with the Gaussian output text.
Returns: The AtomSetCollection representing the interpreted Gaussian text.
Throws: Exception If an error occurs