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
calculationType
private java.lang.String calculationType
line
private java.lang.String line
atomSetCollection
private AtomSetCollection atomSetCollection
r
private AtomSetCollectionReader r
moData
private java.util.Hashtable moData
orbitals
private java.util.List orbitals
modelAtomCount
private int modelAtomCount
SpartanArchive
SpartanArchive(AtomSetCollectionReader r,
AtomSetCollection atomSetCollection,
java.util.Hashtable moData)
SpartanArchive
SpartanArchive(AtomSetCollectionReader r,
AtomSetCollection atomSetCollection,
java.util.Hashtable moData,
java.lang.String bondData,
java.lang.String endCheck)
initialize
private void initialize(AtomSetCollectionReader r,
AtomSetCollection atomSetCollection,
java.util.Hashtable moData,
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
getTokens
private static java.lang.String[] getTokens(java.lang.String info)
parseInt
private int parseInt(java.lang.String info)
parseFloat
private float parseFloat(java.lang.String info)
setInfo
private int setInfo(java.lang.String info)
throws java.lang.Exception
- Throws:
java.lang.Exception
readAtoms
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)
readLine
private java.lang.String readLine()
throws java.lang.Exception
- Throws:
java.lang.Exception