org.jmol.adapter.readers.more
Class Wien2kReader
java.lang.Object
org.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.more.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 |
ANGSTROMS_PER_BOHR, applySymmetryToBonds, atomSetCollection, bsFilter, bsModels, calculationType, doApplySymmetry, filter, getHeader, haveAtomFilter, havePartialChargeFilter, htParams, ignoreFileSymmetryOperators, ignoreFileUnitCell, iHaveSymmetryOperators, iHaveUnitCell, isTrajectory, latticeCells, line, modelNumber, needToApplySymmetry, next, prevline, reader, readerName, spaceGroup, templateAtomCount |
Methods inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader |
addJmolScript, addPrimitiveLatticeVector, addSites, applySymmetryAndSetTrajectory, checkLineForScript, checkLineForScript, clearLatticeParameters, deducePdbElementSymbol, discardLines, discardLinesUntilBlank, discardLinesUntilContains, discardLinesUntilNonBlank, discardLinesUntilStartsWith, doGetModel, fillDataBlock, filterAtom, filterAtom, getElementSymbol, getStrings, getTokens, getTokens, getTokens, getTokensFloat, isLastModel, newAtomSet, parseFloat, parseFloat, parseFloat, parseInt, parseInt, parseInt, parseInt, parseToken, parseToken, parseToken, parseTokenNext, parseTrimmed, parseTrimmed, readAtomSetCollectionFromDOM, readData, readData, readLine, readLineTrimmed, setAtomCoord, setAtomCoord, setError, 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 java.lang.String cxyz
- See Also:
- Constant Field Values
Wien2kReader
public Wien2kReader()
readAtomSetCollection
public void readAtomSetCollection(java.io.BufferedReader reader)
- Specified by:
readAtomSetCollection
in class AtomSetCollectionReader
readUnitCell
private void readUnitCell()
throws java.lang.Exception
- Throws:
java.lang.Exception
readAtoms
private void readAtoms()
throws java.lang.Exception
- Throws:
java.lang.Exception
addAtom
private void addAtom()
readSymmetry
private void readSymmetry()
throws java.lang.Exception
- Throws:
java.lang.Exception
getJones
private java.lang.String getJones()
throws java.lang.Exception
- Throws:
java.lang.Exception
readEmbeddedScript
private void readEmbeddedScript()
throws java.lang.Exception
- Throws:
java.lang.Exception