abstract class BasisFunctionReader extends AtomSetCollectionReader
Modifier and Type | Field and Description |
---|---|
protected java.lang.String |
alphaBeta |
protected static java.lang.String |
CANONICAL_DC_LIST |
protected static java.lang.String |
CANONICAL_DS_LIST |
protected static java.lang.String |
CANONICAL_FC_LIST |
protected static java.lang.String |
CANONICAL_FS_LIST |
protected int[][] |
dfCoefMaps |
private boolean |
filterIsNot |
private java.lang.String[] |
filterTokens |
protected boolean |
ignoreMOs |
protected java.util.Hashtable |
moData |
protected int |
nOrbitals |
protected java.util.List |
orbitals |
protected java.util.List |
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 |
---|
BasisFunctionReader() |
Modifier and Type | Method and Description |
---|---|
protected static java.lang.String |
canonicalizeQuantumSubshellTag(java.lang.String tag) |
protected boolean |
filterMO() |
protected void |
fixSlaterTypes(int typeOld,
int typeNew) |
protected boolean |
getDFMap(java.lang.String fileList,
int shellType,
java.lang.String jmolList,
int minLength)
finds the position in the Jmol-required list of function types.
|
protected boolean |
isQuantumBasisSupported(char ch) |
protected void |
setMO(java.util.Map mo) |
addJmolScript, addPrimitiveLatticeVector, addSites, addSiteScript, applySymmetryAndSetTrajectory, checkFilter, checkLastModel, checkLine, 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, initializeReader, 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
protected java.util.List shells
protected java.util.Hashtable moData
protected java.util.List orbitals
protected int nOrbitals
protected java.lang.String alphaBeta
protected boolean ignoreMOs
protected int[][] dfCoefMaps
private java.lang.String[] filterTokens
private boolean filterIsNot
protected static java.lang.String CANONICAL_DC_LIST
protected static java.lang.String CANONICAL_FC_LIST
protected static java.lang.String CANONICAL_DS_LIST
protected static java.lang.String CANONICAL_FS_LIST
protected boolean filterMO()
protected void setMO(java.util.Map mo)
protected boolean isQuantumBasisSupported(char ch)
protected boolean getDFMap(java.lang.String fileList, int shellType, java.lang.String jmolList, int minLength)
fileList
- shellType
- jmolList
- minLength
- protected static final java.lang.String canonicalizeQuantumSubshellTag(java.lang.String tag)
protected void fixSlaterTypes(int typeOld, int typeNew)