org.jmol.adapter.readers.xtal
Class Wien2kReader

java.lang.Object
  extended by org.jmol.adapter.smarter.AtomSetCollectionReader
      extended by 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


Field Summary
private  String cxyz
           
private  boolean doSymmetry
           
private  boolean isrhombohedral
           
private  char latticeCode
           
 
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
 
Constructor Summary
Wien2kReader()
           
 
Method Summary
private  void addAtom()
           
private  String getJones()
           
 void initializeReader()
           
private  void readAtoms()
           
private  void readEmbeddedScript()
           
private  void readSymmetry()
           
private  void readUnitCell()
           
 
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
 

Field Detail

isrhombohedral

private boolean isrhombohedral

latticeCode

private char latticeCode

doSymmetry

private boolean doSymmetry

cxyz

private final String cxyz
See Also:
Constant Field Values
Constructor Detail

Wien2kReader

public Wien2kReader()
Method Detail

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