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