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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 java.util.List |
occupancies
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private java.util.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 java.lang.String |
fixShellTag(java.lang.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 java.util.List symmetries
private java.util.List occupancies
Constructor Detail |
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public GamessUKReader()
Method Detail |
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protected boolean checkLine() throws java.lang.Exception
checkLine
in class AtomSetCollectionReader
java.lang.Exception
protected void readAtomsInBohrCoordinates() throws java.lang.Exception
readAtomsInBohrCoordinates
in class GamessReader
java.lang.Exception
protected java.lang.String fixShellTag(java.lang.String tag)
fixShellTag
in class GamessReader
private void readOrbitalSymmetryAndOccupancy() throws java.lang.Exception
java.lang.Exception
private void setOrbitalSymmetryAndOccupancy()
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