org.jmol.adapter.readers.more
Class GamessReader
java.lang.Object
org.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.more.MOReader
org.jmol.adapter.readers.more.GamessReader
- Direct Known Subclasses:
- GamessUKReader, GamessUSReader
public abstract class GamessReader
- extends MOReader
Fields inherited from class org.jmol.adapter.readers.more.MOReader |
alphaBeta, continuing, energyUnits, gaussianCount, gaussians, haveNboCharges, HEADER_GAMESS_OCCUPANCIES, HEADER_GAMESS_ORIGINAL, HEADER_GAMESS_UK_MO, HEADER_NONE, ignoreMOs, iHaveAtoms, moData, moTypes, orbitals, shellCount, shells |
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.readers.more.MOReader |
addMOData, checkLine, checkNboLine, filterMO, finalizeMoReader, getMOHeader, getNboTypes, readAtomSetCollection, readAtomSetCollection, readMolecularOrbitals, setMOData |
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 |
atomNames
protected java.util.Vector atomNames
calcOptions
private java.util.Hashtable calcOptions
isTypeSet
private boolean isTypeSet
GamessReader
public GamessReader()
readAtomsInBohrCoordinates
protected abstract void readAtomsInBohrCoordinates()
throws java.lang.Exception
- Throws:
java.lang.Exception
readGaussianBasis
protected void readGaussianBasis(java.lang.String initiator,
java.lang.String terminator)
throws java.lang.Exception
- Throws:
java.lang.Exception
fixShellTag
protected abstract java.lang.String fixShellTag(java.lang.String tag)
readFrequencies
protected void readFrequencies()
throws java.lang.Exception
- Throws:
java.lang.Exception
readComponents
private void readComponents(int count,
float[] components)
fixBasisLine
protected static java.lang.String fixBasisLine(java.lang.String line)
setCalculationType
protected void setCalculationType()
readControlInfo
protected void readControlInfo()
throws java.lang.Exception
- Throws:
java.lang.Exception
readBasisInfo
protected void readBasisInfo()
throws java.lang.Exception
- Throws:
java.lang.Exception
readCalculationInfo
private void readCalculationInfo(java.lang.String type)
throws java.lang.Exception
- Throws:
java.lang.Exception