org.jmol.adapter.readers.quantum
Class WebMOReader
java.lang.Object
org.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.quantum.BasisFunctionReader
org.jmol.adapter.readers.quantum.SlaterReader
org.jmol.adapter.readers.quantum.MopacSlaterReader
org.jmol.adapter.readers.quantum.WebMOReader
public class WebMOReader
- extends MopacSlaterReader
A molecular orbital reader for WebMO files.
http://www.webmo.net/demo/
right now WebMO files don't allow for multiple MOS, but we will assume here that that may change.
Field Summary |
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
|
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, 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 |
Methods inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader |
addJmolScript, addPrimitiveLatticeVector, addSites, addSiteScript, applySymmetryAndSetTrajectory, checkFilter, checkLastModel, checkLineForScript, checkLineForScript, clearLatticeParameters, cloneLastAtomSet, createSpaceGroup, discardLines, discardLinesUntilBlank, discardLinesUntilContains, discardLinesUntilContains, discardLinesUntilNonBlank, discardLinesUntilStartsWith, doGetModel, doGetVibration, fillDataBlock, fillDataBlock, fillFloatArray, fillFrequencyData, filterAtom, 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 |
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
DS_LIST
private static java.lang.String DS_LIST
DC_LIST
private static java.lang.String DC_LIST
FS_LIST
private static java.lang.String FS_LIST
FC_LIST
private static java.lang.String FC_LIST
WebMOReader
public WebMOReader()
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
finalizeReader
protected void finalizeReader()
throws java.lang.Exception
- Overrides:
finalizeReader
in class AtomSetCollectionReader
- Throws:
java.lang.Exception
readHeader
void readHeader()
throws java.lang.Exception
- Throws:
java.lang.Exception
readAtoms
void readAtoms()
throws java.lang.Exception
- Throws:
java.lang.Exception
readBonds
void readBonds()
throws java.lang.Exception
- Throws:
java.lang.Exception
readAtomicOrbitalOrder
void readAtomicOrbitalOrder()
throws java.lang.Exception
- Throws:
java.lang.Exception
getLine
private boolean getLine()
throws java.lang.Exception
- Throws:
java.lang.Exception
readGaussianBasis
void readGaussianBasis()
throws java.lang.Exception
- Throws:
java.lang.Exception
readSlaterBasis
void readSlaterBasis()
throws java.lang.Exception
- Throws:
java.lang.Exception
readMolecularOrbital
void readMolecularOrbital()
throws java.lang.Exception
- Throws:
java.lang.Exception