org.jmol.adapter.readers.xtal
Class Wien2kReader
java.lang.Object
org.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.xtal.Wien2kReader
public class Wien2kReader
- extends AtomSetCollectionReader
A reader for Wein2k DFT files.
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
Bob Hanson hansonr@stolaf.edu 5/14/2009
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, 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, 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 |
isrhombohedral
private boolean isrhombohedral
latticeCode
private char latticeCode
doSymmetry
private boolean doSymmetry
cxyz
private final String cxyz
- See Also:
- Constant Field Values
Wien2kReader
public Wien2kReader()
initializeReader
public void initializeReader()
throws Exception
- Overrides:
initializeReader
in class AtomSetCollectionReader
- Throws:
Exception
readUnitCell
private void readUnitCell()
throws Exception
- Throws:
Exception
readAtoms
private void readAtoms()
throws Exception
- Throws:
Exception
addAtom
private void addAtom()
readSymmetry
private void readSymmetry()
throws Exception
- Throws:
Exception
getJones
private String getJones()
throws Exception
- Throws:
Exception
readEmbeddedScript
private void readEmbeddedScript()
throws Exception
- Throws:
Exception