org.jmol.adapter.readers.more
Class GamessUSReader

java.lang.Object
  org.jmol.adapter.smarter.AtomSetCollectionReader
      org.jmol.adapter.readers.more.GamessReader
          org.jmol.adapter.readers.more.GamessUSReader

public class GamessUSReader
extends GamessReader

Field Summary

Fields inherited from class org.jmol.adapter.readers.more.GamessReader

atomCount, atomNames, calculationType, gaussianCount, moData, orbitals, shellCount

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

Constructor Summary

GamessUSReader()

Method Summary

protected java.lang.String	fixShellTag(java.lang.String tag)
protected void	getMOHeader(java.lang.String[] tokens, java.util.Hashtable[] mos, int nThisLine)
AtomSetCollection	readAtomSetCollection(java.io.BufferedReader reader)
private void	readAtomsInAngstromCoordinates()
protected void	readAtomsInBohrCoordinates()

Methods inherited from class org.jmol.adapter.readers.more.GamessReader

fixBasisLine, readFrequencies, readGaussianBasis, readMolecularOrbitals

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

Constructor Detail

GamessUSReader

public GamessUSReader()

Method Detail

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

readAtomsInAngstromCoordinates

private void readAtomsInAngstromCoordinates()
                                     throws java.lang.Exception

Throws:

java.lang.Exception

fixShellTag

protected java.lang.String fixShellTag(java.lang.String tag)

Specified by:

fixShellTag in class GamessReader

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