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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.GamessUSReader
public class GamessUSReader
Field Summary |
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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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GamessUSReader()
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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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private void |
readAtomsInAngstromCoordinates()
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protected void |
readAtomsInBohrCoordinates()
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(package private) void |
readDipoleMoment()
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protected void |
readEFPInBohrCoordinates()
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protected void |
readMolecularOrbitals(int headerType)
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(package private) void |
readPartialCharges()
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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, 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 |
Constructor Detail |
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public GamessUSReader()
Method Detail |
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protected boolean checkLine() throws java.lang.Exception
checkLine
in class AtomSetCollectionReader
java.lang.Exception
protected void readMolecularOrbitals(int headerType) throws java.lang.Exception
readMolecularOrbitals
in class MOReader
java.lang.Exception
protected void readEFPInBohrCoordinates() throws java.lang.Exception
java.lang.Exception
protected void readAtomsInBohrCoordinates() throws java.lang.Exception
readAtomsInBohrCoordinates
in class GamessReader
java.lang.Exception
private void readAtomsInAngstromCoordinates() throws java.lang.Exception
java.lang.Exception
protected java.lang.String fixShellTag(java.lang.String tag)
fixShellTag
in class GamessReader
void readPartialCharges() throws java.lang.Exception
java.lang.Exception
void readDipoleMoment() throws java.lang.Exception
java.lang.Exception
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