org.jmol.adapter.readers.more
Class SpartanArchive
java.lang.Object
org.jmol.adapter.readers.more.SpartanArchive
public 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
int atomCount
bondData
java.lang.String bondData
bondCount
int bondCount
moCount
int moCount
coefCount
int coefCount
shellCount
int shellCount
gaussianCount
int gaussianCount
endCheck
java.lang.String endCheck
calculationType
java.lang.String calculationType
reader
java.io.BufferedReader reader
line
java.lang.String line
atomSetCollection
AtomSetCollection atomSetCollection
r
AtomSetCollectionReader r
moData
java.util.Hashtable moData
orbitals
java.util.Vector orbitals
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)
getTokens
java.lang.String[] getTokens()
initialize
private void initialize(AtomSetCollectionReader r,
AtomSetCollection atomSetCollection,
java.util.Hashtable moData,
java.lang.String bondData)
setEndCheck
void setEndCheck(java.lang.String endChec)
readArchive
int readArchive(java.lang.String infoLine,
boolean haveGeometryLine)
throws java.lang.Exception
- Throws:
java.lang.Exception
getTokens
static java.lang.String[] getTokens(java.lang.String info)
parseInt
int parseInt(java.lang.String info)
parseFloat
float parseFloat(java.lang.String info)
setInfo
int setInfo(java.lang.String info)
throws java.lang.Exception
- Throws:
java.lang.Exception
readAtoms
void readAtoms()
throws java.lang.Exception
- Throws:
java.lang.Exception
addBonds
void addBonds(java.lang.String data)
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
readProperty
void readProperty()
throws java.lang.Exception
- Throws:
java.lang.Exception
readVibFreqs
void readVibFreqs()
throws java.lang.Exception
- Throws:
java.lang.Exception
getQuotedString
java.lang.String getQuotedString(java.lang.String strQuote)
readLine
java.lang.String readLine()
throws java.lang.Exception
- Throws:
java.lang.Exception