Package org.jmol.adapter.readers.spartan
Class SpartanArchive
- java.lang.Object
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- org.jmol.adapter.readers.spartan.SpartanArchive
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class SpartanArchive extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description private int
ac
private java.lang.String
bondData
private int
coefCount
private java.lang.String
endCheck
private int
gaussianCount
private boolean
isSMOL
private java.lang.String
line
private int
moCount
private int
modelAtomCount
private int
modelCount
private BasisFunctionReader
r
private int
shellCount
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Constructor Summary
Constructors Constructor Description SpartanArchive(BasisFunctionReader r, java.lang.String bondData, java.lang.String endCheck)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description (package private) void
addBonds(java.lang.String data, int ac0)
private java.lang.String
getQuotedString(java.lang.String strQuote)
private void
initialize(BasisFunctionReader r, java.lang.String bondData)
private float
parseFloat(java.lang.String info)
private int
parseInt(java.lang.String info)
(package private) int
readArchive(java.lang.String infoLine, boolean haveGeometryLine, int ac0, boolean doAddAtoms)
private void
readAtoms(int ac0, boolean doAddAtoms)
(package private) void
readBasis()
(package private) void
readDipole()
private void
readEnergy()
private java.lang.String
readLine()
(package private) void
readMolecularOrbital()
(package private) void
readProperties()
private void
readProperty()
(package private) void
readVibFreqs()
private void
setDipole(java.lang.String[] tokens)
private int
setInfo(java.lang.String info)
private void
setVibrationsFromProperties()
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Field Detail
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modelCount
private int modelCount
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ac
private int ac
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bondData
private java.lang.String bondData
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moCount
private int moCount
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coefCount
private int coefCount
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shellCount
private int shellCount
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gaussianCount
private int gaussianCount
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endCheck
private java.lang.String endCheck
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isSMOL
private boolean isSMOL
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r
private BasisFunctionReader r
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modelAtomCount
private int modelAtomCount
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line
private java.lang.String line
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Constructor Detail
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SpartanArchive
SpartanArchive(BasisFunctionReader r, java.lang.String bondData, java.lang.String endCheck)
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Method Detail
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initialize
private void initialize(BasisFunctionReader r, java.lang.String bondData)
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readArchive
int readArchive(java.lang.String infoLine, boolean haveGeometryLine, int ac0, boolean doAddAtoms) throws java.lang.Exception
- Throws:
java.lang.Exception
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readEnergy
private void readEnergy() throws java.lang.Exception
- Throws:
java.lang.Exception
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setInfo
private int setInfo(java.lang.String info) throws java.lang.Exception
- Throws:
java.lang.Exception
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readAtoms
private void readAtoms(int ac0, boolean doAddAtoms) throws java.lang.Exception
- Throws:
java.lang.Exception
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addBonds
void addBonds(java.lang.String data, int ac0)
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readBasis
void readBasis() throws java.lang.Exception
- Throws:
java.lang.Exception
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readMolecularOrbital
void readMolecularOrbital() throws java.lang.Exception
- Throws:
java.lang.Exception
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readProperties
void readProperties() throws java.lang.Exception
- Throws:
java.lang.Exception
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readDipole
void readDipole() throws java.lang.Exception
- Throws:
java.lang.Exception
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setDipole
private void setDipole(java.lang.String[] tokens)
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readProperty
private void readProperty() throws java.lang.Exception
- Throws:
java.lang.Exception
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readVibFreqs
void readVibFreqs() throws java.lang.Exception
- Throws:
java.lang.Exception
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setVibrationsFromProperties
private void setVibrationsFromProperties() throws java.lang.Exception
- Throws:
java.lang.Exception
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getQuotedString
private java.lang.String getQuotedString(java.lang.String strQuote)
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parseInt
private int parseInt(java.lang.String info)
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parseFloat
private float parseFloat(java.lang.String info)
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readLine
private java.lang.String readLine() throws java.lang.Exception
- Throws:
java.lang.Exception
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