Package org.jmol.adapter.readers.spartan
Class SpartanArchive
java.lang.Object
org.jmol.adapter.readers.spartan.SpartanArchive
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Field Summary
FieldsModifier and TypeFieldDescriptionprivate int
private String
private int
private String
private int
private boolean
private String
private int
private int
private int
private BasisFunctionReader
private int
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Constructor Summary
ConstructorsConstructorDescriptionSpartanArchive
(BasisFunctionReader r, String bondData, String endCheck, int smolAtomCount) -
Method Summary
Modifier and TypeMethodDescription(package private) void
private String
getQuotedString
(String strQuote) private void
initialize
(BasisFunctionReader r, String bondData) private float
parseFloat
(String info) private int
(package private) int
readArchive
(String infoLine, boolean haveGeometryLine, int ac0, boolean doAddAtoms) private void
readAtoms
(int ac0, boolean doAddAtoms) (package private) void
(package private) void
private void
private String
readLine()
(package private) void
(package private) void
private void
(package private) void
private void
private int
private void
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Field Details
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modelCount
private int modelCount -
modelAtomCount
private int modelAtomCount -
ac
private int ac -
bondData
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moCount
private int moCount -
coefCount
private int coefCount -
shellCount
private int shellCount -
gaussianCount
private int gaussianCount -
endCheck
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isSMOL
private boolean isSMOL -
r
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line
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Constructor Details
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SpartanArchive
SpartanArchive(BasisFunctionReader r, String bondData, String endCheck, int smolAtomCount)
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Method Details
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initialize
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readArchive
int readArchive(String infoLine, boolean haveGeometryLine, int ac0, boolean doAddAtoms) throws Exception - Throws:
Exception
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readEnergy
- Throws:
Exception
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setInfo
- Throws:
Exception
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readAtoms
- Throws:
Exception
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addBonds
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readBasis
- Throws:
Exception
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readMolecularOrbital
- Throws:
Exception
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readProperties
- Throws:
Exception
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readDipole
- Throws:
Exception
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setDipole
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readProperty
- Throws:
Exception
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readVibFreqs
- Throws:
Exception
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setVibrationsFromProperties
- Throws:
Exception
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getQuotedString
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parseInt
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parseFloat
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readLine
- Throws:
Exception
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