org.jmol.adapter.readers.more
Class MopacDataReader
java.lang.Object
org.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.more.MopacDataReader
- Direct Known Subclasses:
- CsfReader, MoldenReader, MopacGraphfReader, WebMOReader
abstract class MopacDataReader
- extends AtomSetCollectionReader
- Author:
- hansonr
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 |
MIN_COEF
protected static final float MIN_COEF
- See Also:
- Constant Field Values
moData
protected final java.util.Hashtable moData
nOrbitals
protected int nOrbitals
intinfo
protected final java.util.Vector intinfo
floatinfo
protected final java.util.Vector floatinfo
orbitals
protected final java.util.Vector orbitals
dValues
protected static final int[] dValues
MopacDataReader
MopacDataReader()
readAtomSetCollection
public abstract AtomSetCollection readAtomSetCollection(java.io.BufferedReader reader)
- Specified by:
readAtomSetCollection
in class AtomSetCollectionReader
addSlater
protected final void addSlater(int i0,
int i1,
int i2,
int i3,
int i4,
float zeta,
float coef)
setSlaters
protected final void setSlaters()
setMOs
protected final void setMOs(java.lang.String units)