org.jmol.adapter.readers.quantum
Class SpartanArchive
java.lang.Object
org.jmol.adapter.readers.quantum.SpartanArchive
class SpartanArchive
- extends java.lang.Object
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
atomCount
private int atomCount
bondData
private java.lang.String bondData
moCount
private int moCount
coefCount
private int coefCount
shellCount
private int shellCount
gaussianCount
private int gaussianCount
endCheck
private java.lang.String endCheck
r
private BasisFunctionReader r
modelAtomCount
private int modelAtomCount
line
private java.lang.String line
SpartanArchive
SpartanArchive(BasisFunctionReader r)
SpartanArchive
SpartanArchive(BasisFunctionReader r,
java.lang.String bondData,
java.lang.String endCheck)
initialize
private void initialize(BasisFunctionReader r,
java.lang.String bondData)
readArchive
int readArchive(java.lang.String infoLine,
boolean haveGeometryLine,
int atomCount0,
boolean doAddAtoms)
throws java.lang.Exception
- Throws:
java.lang.Exception
readEnergy
private void readEnergy()
throws java.lang.Exception
- Throws:
java.lang.Exception
setInfo
private int setInfo(java.lang.String info)
throws java.lang.Exception
- Throws:
java.lang.Exception
readAtoms
private void readAtoms(int atomCount0,
boolean doAddAtoms)
throws java.lang.Exception
- Throws:
java.lang.Exception
addBonds
void addBonds(java.lang.String data,
int atomCount0)
readBasis
void readBasis()
throws java.lang.Exception
- Throws:
java.lang.Exception
readMolecularOrbital
void readMolecularOrbital()
throws java.lang.Exception
- Throws:
java.lang.Exception
readProperties
void readProperties()
throws java.lang.Exception
- Throws:
java.lang.Exception
readDipole
void readDipole()
throws java.lang.Exception
- Throws:
java.lang.Exception
setDipole
private void setDipole(java.lang.String[] tokens)
readProperty
private void readProperty()
throws java.lang.Exception
- Throws:
java.lang.Exception
readVibFreqs
void readVibFreqs()
throws java.lang.Exception
- Throws:
java.lang.Exception
setVibrationsFromProperties
private void setVibrationsFromProperties()
throws java.lang.Exception
- Throws:
java.lang.Exception
getQuotedString
private java.lang.String getQuotedString(java.lang.String strQuote)
parseInt
private int parseInt(java.lang.String info)
parseFloat
private float parseFloat(java.lang.String info)
getTokens
private java.lang.String[] getTokens(java.lang.String s)
readLine
private java.lang.String readLine()
throws java.lang.Exception
- Throws:
java.lang.Exception