org.jmol.adapter.readers.quantum

Class PsiReader

java.lang.Object

org.jmol.adapter.smarter.AtomSetCollectionReader

org.jmol.adapter.readers.quantum.BasisFunctionReader

org.jmol.adapter.readers.quantum.MOReader

org.jmol.adapter.readers.quantum.PsiReader

public class PsiReader
extends MOReader

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.) -- not processing specified model option in LOAD command

Field Summary

Fields

Modifier and Type	Field and Description
(package private) java.util.List<java.lang.String>	atomNames
(package private) java.util.List<java.util.List<int[]>>	shellsByUniqueAtom
(package private) java.util.Map<java.lang.String,java.lang.Integer>	uniqueAtomMap

Fields inherited from class org.jmol.adapter.readers.quantum.MOReader

energyUnits, gaussianCount, gaussians, haveNboCharges, haveNboOrbitals, HEADER_GAMESS_OCCUPANCIES, HEADER_GAMESS_ORIGINAL, HEADER_GAMESS_UK_MO, HEADER_NONE, moTypes, orbitalsRead, shellCount

Fields inherited from class org.jmol.adapter.readers.quantum.BasisFunctionReader

alphaBeta, CANONICAL_DC_LIST, CANONICAL_DS_LIST, CANONICAL_FC_LIST, CANONICAL_FS_LIST, dfCoefMaps, ignoreMOs, moData, nOrbitals, orbitals, shells

Fields inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader

addVibrations, ANGSTROMS_PER_BOHR, applySymmetryToBonds, atomSetCollection, bsFilter, bsModels, calculationType, continuing, desiredModelNumber, desiredVibrationNumber, doApplySymmetry, doc, doCheckUnitCell, doPackUnitCell, doProcessLines, filter, filterHetero, getHeader, haveModel, havePartialChargeFilter, htParams, ignoreFileSpaceGroupName, ignoreFileSymmetryOperators, ignoreFileUnitCell, iHaveFractionalCoordinates, iHaveSymmetryOperators, iHaveUnitCell, isBinary, isSequential, isTrajectory, latticeCells, line, matUnitCellOrientation, modelNumber, next, notionalUnitCell, os, prevline, ptLine, reader, readerName, readMolecularOrbitals, spaceGroup, stateScriptVersionInt, supercell, symmetry, templateAtomCount, useAltNames, vibrationNumber, viewer

Constructor Summary

Constructors

Constructor and Description
PsiReader()

Method Summary

Methods

Modifier and Type	Method and Description
protected boolean	checkLine()
private void	readAtoms(boolean isInitial)
(package private) void	readBasis()
private void	readFrequencies()
(package private) void	readPsiMolecularOrbitals()
private void	readSCFDone() Interprets the SCF Done: section.
private void	readUniqueAtoms()

Methods inherited from class org.jmol.adapter.readers.quantum.MOReader

addMOData, checkNboLine, getMOHeader, getNboTypes, initializeReader, readMolecularOrbitals, setMOData, setMOType

Methods inherited from class org.jmol.adapter.readers.quantum.BasisFunctionReader

canonicalizeQuantumSubshellTag, filterMO, fixSlaterTypes, getDfCoefMaps, getDFMap, isQuantumBasisSupported, setMO

Methods inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader

addJmolScript, addPrimitiveLatticeVector, addSites, addSiteScript, appendLoadNote, applySymmetryAndSetTrajectory, checkFilter, checkLastModel, checkLineForScript, checkLineForScript, clearUnitCell, cloneLastAtomSet, discardLinesUntilBlank, discardLinesUntilContains, discardLinesUntilContains, discardLinesUntilNonBlank, discardLinesUntilStartsWith, doGetModel, doGetVibration, fillDataBlock, fillDataBlock, fillFloatArray, fillFrequencyData, filterAtom, finalizeReader, getElementSymbol, getFortranFormatLengths, getStrings, getSymmetry, getTokens, getTokens, getTokens, getTokensFloat, initializeSymmetry, isLastModel, newAtomSet, parseFloat, parseFloat, parseFloat, parseInt, parseInt, parseInt, parseInt, parseStringInfestedFloatArray, parseToken, parseToken, parseToken, parseTokenNext, parseTrimmed, parseTrimmed, processBinaryDocument, processXml, read3Vectors, readData, readLine, readLines, set2D, setAtomCoord, setAtomCoord, setFilter, setFractionalCoordinates, setIsPDB, setMOData, setPdb, setSpaceGroupName, setSymmetryOperator, setTransform, setUnitCell, setUnitCellItem

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

atomNames

java.util.List<java.lang.String> atomNames

shellsByUniqueAtom

java.util.List<java.util.List<int[]>> shellsByUniqueAtom

uniqueAtomMap

java.util.Map<java.lang.String,java.lang.Integer> uniqueAtomMap

Constructor Detail

PsiReader

public PsiReader()

Method Detail

checkLine

protected boolean checkLine()
                     throws java.lang.Exception

Overrides:

checkLine in class AtomSetCollectionReader

Returns:

true if need to read new line

Throws:

java.lang.Exception

readSCFDone

private void readSCFDone()
                  throws java.lang.Exception

Interprets the SCF Done: section.

Throws:

java.lang.Exception - If an error occurs

readAtoms

private void readAtoms(boolean isInitial)
                throws java.lang.Exception

Throws:

java.lang.Exception

readBasis

void readBasis()
         throws java.lang.Exception

Throws:

java.lang.Exception

readUniqueAtoms

private void readUniqueAtoms()
                      throws java.lang.Exception

Throws:

java.lang.Exception

readPsiMolecularOrbitals

void readPsiMolecularOrbitals()
                        throws java.lang.Exception

Throws:

java.lang.Exception

readFrequencies

private void readFrequencies()
                      throws java.lang.Exception

Throws:

java.lang.Exception