org.jmol.adapter.readers.quantum
Class SpartanArchive

java.lang.Object
  extended by org.jmol.adapter.readers.quantum.SpartanArchive

 class SpartanArchive
extends java.lang.Object


Field Summary
private  int atomCount
           
private  AtomSetCollection atomSetCollection
           
private  java.lang.String bondData
           
private  java.lang.String calculationType
           
private  int coefCount
           
private  java.lang.String endCheck
           
private  int gaussianCount
           
private  java.lang.String line
           
private  int moCount
           
private  java.util.Hashtable moData
           
private  int modelAtomCount
           
private  java.util.List orbitals
           
private  AtomSetCollectionReader r
           
private  int shellCount
           
 
Constructor Summary
SpartanArchive(AtomSetCollectionReader r, AtomSetCollection atomSetCollection, java.util.Hashtable moData)
           
SpartanArchive(AtomSetCollectionReader r, AtomSetCollection atomSetCollection, java.util.Hashtable moData, java.lang.String bondData, java.lang.String endCheck)
           
 
Method Summary
(package private)  void addBonds(java.lang.String data, int atomCount0)
           
private  java.lang.String getQuotedString(java.lang.String strQuote)
           
private static java.lang.String[] getTokens(java.lang.String info)
           
private  void initialize(AtomSetCollectionReader r, AtomSetCollection atomSetCollection, java.util.Hashtable moData, java.lang.String bondData)
           
private  float parseFloat(java.lang.String info)
           
private  int parseInt(java.lang.String info)
           
(package private)  int readArchive(java.lang.String infoLine, boolean haveGeometryLine, int atomCount0, boolean doAddAtoms)
           
(package private)  void readAtoms(int atomCount0, boolean doAddAtoms)
           
(package private)  void readBasis()
           
(package private)  void readDipole()
           
private  void readEnergy()
           
private  java.lang.String readLine()
           
(package private)  void readMolecularOrbital()
           
(package private)  void readProperties()
           
private  void readProperty()
           
(package private)  void readVibFreqs()
           
private  void setDipole(java.lang.String[] tokens)
           
private  int setInfo(java.lang.String info)
           
private  void setVibrationsFromProperties()
           
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Field Detail

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
Constructor Detail

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)
Method Detail

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