org.jmol.adapter.readers.quantum
Class SpartanArchive
java.lang.Object
org.jmol.adapter.readers.quantum.SpartanArchive
class SpartanArchive
- extends 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 String bondData
moCount
private int moCount
coefCount
private int coefCount
shellCount
private int shellCount
gaussianCount
private int gaussianCount
endCheck
private String endCheck
calculationType
private String calculationType
line
private String line
atomSetCollection
private AtomSetCollection atomSetCollection
r
private AtomSetCollectionReader r
moData
private Hashtable moData
orbitals
private List orbitals
modelAtomCount
private int modelAtomCount
SpartanArchive
SpartanArchive(AtomSetCollectionReader r,
AtomSetCollection atomSetCollection,
Hashtable moData)
SpartanArchive
SpartanArchive(AtomSetCollectionReader r,
AtomSetCollection atomSetCollection,
Hashtable moData,
String bondData,
String endCheck)
initialize
private void initialize(AtomSetCollectionReader r,
AtomSetCollection atomSetCollection,
Hashtable moData,
String bondData)
readArchive
int readArchive(String infoLine,
boolean haveGeometryLine,
int atomCount0,
boolean doAddAtoms)
throws Exception
- Throws:
Exception
readEnergy
private void readEnergy()
throws Exception
- Throws:
Exception
getTokens
private static String[] getTokens(String info)
parseInt
private int parseInt(String info)
parseFloat
private float parseFloat(String info)
setInfo
private int setInfo(String info)
throws Exception
- Throws:
Exception
readAtoms
void readAtoms(int atomCount0,
boolean doAddAtoms)
throws Exception
- Throws:
Exception
addBonds
void addBonds(String data,
int atomCount0)
readBasis
void readBasis()
throws Exception
- Throws:
Exception
readMolecularOrbital
void readMolecularOrbital()
throws Exception
- Throws:
Exception
readProperties
void readProperties()
throws Exception
- Throws:
Exception
readDipole
void readDipole()
throws Exception
- Throws:
Exception
setDipole
private void setDipole(String[] tokens)
readProperty
private void readProperty()
throws Exception
- Throws:
Exception
readVibFreqs
void readVibFreqs()
throws Exception
- Throws:
Exception
setVibrationsFromProperties
private void setVibrationsFromProperties()
throws Exception
- Throws:
Exception
getQuotedString
private String getQuotedString(String strQuote)
readLine
private String readLine()
throws Exception
- Throws:
Exception