org.jmol.adapter.readers.more
Class GamessUKReader
java.lang.Object
org.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.more.GamessReader
org.jmol.adapter.readers.more.GamessUKReader
public class GamessUKReader
- extends GamessReader
Fields inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader |
ANGSTROMS_PER_BOHR, applySymmetryToBonds, atomSetCollection, desiredModelNumber, desiredSpaceGroupIndex, doApplySymmetry, filter, getHeader, ignoreFileSymmetryOperators, ignoreFileUnitCell, iHaveDesiredModel, iHaveSymmetryOperators, iHaveUnitCell, latticeCells, line, modelNumber, needToApplySymmetry, next, notionalUnitCell, prevline, primitiveLatticeVectors, ptLine, reader, readerName, spaceGroup |
Methods inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader |
addJmolScript, addPrimitiveLatticeVector, addSites, applySymmetry, checkLineForScript, checkLineForScript, clearLatticeParameters, discardLines, discardLinesUntilBlank, discardLinesUntilContains, discardLinesUntilNonBlank, discardLinesUntilStartsWith, fillDataBlock, filterAtom, getElementSymbol, getStrings, getTokens, getTokens, getTokens, getTokensFloat, initialize, initialize, initializeCartesianToFractional, newAtomSet, parseFloat, parseFloat, parseFloat, parseInt, parseInt, parseInt, parseInt, parseToken, parseToken, parseToken, parseTokenNext, parseTrimmed, parseTrimmed, readAtomSetCollectionFromDOM, readLine, readLineTrimmed, setAtomCoord, setAtomCoord, setError, setFractionalCoordinates, setMOData, setSpaceGroupName, setSymmetryOperator, setUnitCell, setUnitCellItem |
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
symmetries
private java.util.Vector symmetries
occupancies
private java.util.Vector occupancies
GamessUKReader
public GamessUKReader()
readAtomSetCollection
public AtomSetCollection readAtomSetCollection(java.io.BufferedReader reader)
- Specified by:
readAtomSetCollection
in class GamessReader
readAtomsInBohrCoordinates
protected void readAtomsInBohrCoordinates()
throws java.lang.Exception
- Specified by:
readAtomsInBohrCoordinates
in class GamessReader
- Throws:
java.lang.Exception
fixShellTag
protected java.lang.String fixShellTag(java.lang.String tag)
- Specified by:
fixShellTag
in class GamessReader
readOrbitalSymmetryAndOccupancy
private void readOrbitalSymmetryAndOccupancy()
throws java.lang.Exception
- Throws:
java.lang.Exception
setOrbitalSymmetryAndOccupancy
private void setOrbitalSymmetryAndOccupancy()
getMOHeader
protected void getMOHeader(java.lang.String[] tokens,
java.util.Hashtable[] mos,
int nThisLine)
throws java.lang.Exception
- Specified by:
getMOHeader
in class GamessReader
- Throws:
java.lang.Exception