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java.lang.Objectorg.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.quantum.BasisFunctionReader
org.jmol.adapter.readers.quantum.MOReader
org.jmol.adapter.readers.quantum.GamessReader
org.jmol.adapter.readers.quantum.GamessUKReader
public class GamessUKReader
Field Summary | |
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private List |
occupancies
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private List |
symmetries
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Fields inherited from class org.jmol.adapter.readers.quantum.GamessReader |
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atomNames |
Fields inherited from class org.jmol.adapter.readers.quantum.MOReader |
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energyUnits, gaussianCount, gaussians, haveNboCharges, haveNboOrbitals, HEADER_GAMESS_OCCUPANCIES, HEADER_GAMESS_ORIGINAL, HEADER_GAMESS_UK_MO, HEADER_NONE, moTypes, orbitalsRead, shellCount |
Fields inherited from class org.jmol.adapter.readers.quantum.BasisFunctionReader |
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alphaBeta, CANONICAL_DC_LIST, CANONICAL_DS_LIST, CANONICAL_FC_LIST, CANONICAL_FS_LIST, dfCoefMaps, ignoreMOs, moData, nOrbitals, orbitals, shells |
Constructor Summary | |
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GamessUKReader()
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Method Summary | |
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protected boolean |
checkLine()
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protected String |
fixShellTag(String tag)
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protected void |
readAtomsInBohrCoordinates()
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private void |
readOrbitalSymmetryAndOccupancy()
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private void |
setOrbitalSymmetryAndOccupancy()
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Methods inherited from class org.jmol.adapter.readers.quantum.GamessReader |
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fixBasisLine, readBasisInfo, readControlInfo, readFrequencies, readGaussianBasis, setCalculationType |
Methods inherited from class org.jmol.adapter.readers.quantum.MOReader |
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addMOData, checkNboLine, getMOHeader, getNboTypes, initializeReader, readMolecularOrbitals, setMOData, setMOType |
Methods inherited from class org.jmol.adapter.readers.quantum.BasisFunctionReader |
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canonicalizeQuantumSubshellTag, filterMO, fixSlaterTypes, getDFMap, isQuantumBasisSupported, setMO |
Methods inherited from class java.lang.Object |
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clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
Field Detail |
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private List symmetries
private List occupancies
Constructor Detail |
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public GamessUKReader()
Method Detail |
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protected boolean checkLine() throws Exception
checkLine
in class AtomSetCollectionReader
Exception
protected void readAtomsInBohrCoordinates() throws Exception
readAtomsInBohrCoordinates
in class GamessReader
Exception
protected String fixShellTag(String tag)
fixShellTag
in class GamessReader
private void readOrbitalSymmetryAndOccupancy() throws Exception
Exception
private void setOrbitalSymmetryAndOccupancy()
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