org.jmol.adapter.readers.more

Class PsiReader

public class PsiReader extends AtomSetCollectionReader

Reader for Psi3 output files. -- http://www.psicode.org/ preliminary version: -- coordinates only -- final geometry only; not reading steps -- no charges -- no frequencies -- no orbitals (Can't handle irreducible representations here.)
Field Summary
VectoratomNames
intgaussianCount
HashtablemoData
Vectororbitals
intshellCount
VectorshellsByUniqueAtom
HashtableuniqueAtomMap
Method Summary
voidaddMOData(int nColumns, Vector[] data, Hashtable[] mos)
voidreadAtoms(boolean isInitial)
AtomSetCollectionreadAtomSetCollection(BufferedReader reader)
voidreadBasis()
voidreadMolecularOrbitals()
voidreadSCFDone()
Interprets the SCF Done: section.
voidreadUniqueAtoms()

Field Detail

atomNames

Vector atomNames

gaussianCount

int gaussianCount

moData

Hashtable moData

orbitals

Vector orbitals

shellCount

int shellCount

shellsByUniqueAtom

Vector shellsByUniqueAtom

uniqueAtomMap

Hashtable uniqueAtomMap

Method Detail

addMOData

void addMOData(int nColumns, Vector[] data, Hashtable[] mos)

readAtoms

private void readAtoms(boolean isInitial)

readAtomSetCollection

public AtomSetCollection readAtomSetCollection(BufferedReader reader)

Parameters: reader BufferedReader associated with the Gaussian output text.

Returns: The AtomSetCollection representing the interpreted Gaussian text.

readBasis

void readBasis()

readMolecularOrbitals

void readMolecularOrbitals()

readSCFDone

private void readSCFDone()
Interprets the SCF Done: section.

Throws: Exception If an error occurs

readUniqueAtoms

private void readUniqueAtoms()