public class GenNBOReader extends MOReader
Modifier and Type | Field and Description |
---|---|
private static java.lang.String |
DC_LIST |
private static java.lang.String |
DS_LIST |
private static java.lang.String |
FC_LIST |
private static java.lang.String |
FS_LIST |
private boolean |
isOutputFile |
private java.lang.String |
moType |
private int |
nOrbitals0 |
private static java.lang.String |
P_LIST |
private static java.lang.String |
SP_LIST |
energyUnits, gaussianCount, gaussians, haveNboCharges, haveNboOrbitals, HEADER_GAMESS_OCCUPANCIES, HEADER_GAMESS_ORIGINAL, HEADER_GAMESS_UK_MO, HEADER_NONE, moTypes, orbitalsRead, shellCount
alphaBeta, CANONICAL_DC_LIST, CANONICAL_DS_LIST, CANONICAL_FC_LIST, CANONICAL_FS_LIST, dfCoefMaps, ignoreMOs, moData, nOrbitals, orbitals, shells
addVibrations, ANGSTROMS_PER_BOHR, applySymmetryToBonds, atomSetCollection, bsFilter, bsModels, calculationType, continuing, desiredModelNumber, desiredVibrationNumber, doApplySymmetry, doCheckUnitCell, doProcessLines, filter, getHeader, haveModel, havePartialChargeFilter, htParams, ignoreFileSpaceGroupName, ignoreFileSymmetryOperators, ignoreFileUnitCell, iHaveSymmetryOperators, iHaveUnitCell, isSequential, isTrajectory, latticeCells, line, matUnitCellOrientation, modelNumber, next, notionalUnitCell, os, prevline, ptLine, reader, readerName, readMolecularOrbitals, spaceGroup, symmetry, templateAtomCount, vibrationNumber, viewer
Constructor and Description |
---|
GenNBOReader() |
Modifier and Type | Method and Description |
---|---|
protected boolean |
checkLine() |
private java.lang.String |
getFileData(java.lang.String ext) |
protected void |
initializeReader() |
private boolean |
readData31(java.lang.String line1,
java.lang.String line2) |
private boolean |
readData46() |
private boolean |
readFile31() |
private void |
readFile46() |
private void |
readMOs() |
private void |
readOrbitalData(boolean isMO) |
addMOData, checkNboLine, getMOHeader, getNboTypes, readMolecularOrbitals, setMOData, setMOType
canonicalizeQuantumSubshellTag, filterMO, fixSlaterTypes, getDFMap, isQuantumBasisSupported, setMO
addJmolScript, addPrimitiveLatticeVector, addSites, addSiteScript, applySymmetryAndSetTrajectory, checkFilter, checkLastModel, checkLineForScript, checkLineForScript, clearLatticeParameters, cloneLastAtomSet, discardLines, 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, readAtomSetCollectionFromDOM, readData, readLine, set2D, setAtomCoord, setAtomCoord, setFilter, setFractionalCoordinates, setMOData, setSpaceGroupName, setSymmetryOperator, setTransform, setUnitCell, setUnitCellItem
private boolean isOutputFile
private java.lang.String moType
private int nOrbitals0
private static java.lang.String P_LIST
private static java.lang.String SP_LIST
private static java.lang.String DS_LIST
private static java.lang.String DC_LIST
private static java.lang.String FS_LIST
private static java.lang.String FC_LIST
protected void initializeReader() throws java.lang.Exception
initializeReader
in class MOReader
java.lang.Exception
private void readMOs() throws java.lang.Exception
java.lang.Exception
protected boolean checkLine() throws java.lang.Exception
checkLine
in class AtomSetCollectionReader
java.lang.Exception
private java.lang.String getFileData(java.lang.String ext) throws java.lang.Exception
java.lang.Exception
private boolean readFile31() throws java.lang.Exception
java.lang.Exception
private void readFile46() throws java.lang.Exception
java.lang.Exception
private boolean readData31(java.lang.String line1, java.lang.String line2) throws java.lang.Exception
java.lang.Exception
private boolean readData46() throws java.lang.Exception
java.lang.Exception
private void readOrbitalData(boolean isMO) throws java.lang.Exception
java.lang.Exception