org.jmol.adapter.readers.quantum
Class SpartanArchive

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

 class SpartanArchive
extends Object

Field Summary

private int	atomCount
private String	bondData
private int	coefCount
private String	endCheck
private int	gaussianCount
private String	line
private int	moCount
private int	modelAtomCount
private BasisFunctionReader	r
private int	shellCount

Constructor Summary

SpartanArchive(BasisFunctionReader r)

SpartanArchive(BasisFunctionReader r, String bondData, String endCheck)

Method Summary

(package private) void	addBonds(String data, int atomCount0)
private String	getQuotedString(String strQuote)
private String[]	getTokens(String s)
private void	initialize(BasisFunctionReader r, String bondData)
private float	parseFloat(String info)
private int	parseInt(String info)
(package private) int	readArchive(String infoLine, boolean haveGeometryLine, int atomCount0, boolean doAddAtoms)
private void	readAtoms(int atomCount0, boolean doAddAtoms)
(package private) void	readBasis()
(package private) void	readDipole()
private void	readEnergy()
private String	readLine()
(package private) void	readMolecularOrbital()
(package private) void	readProperties()
private void	readProperty()
(package private) void	readVibFreqs()
private void	setDipole(String[] tokens)
private int	setInfo(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 String bondData

moCount

private int moCount

coefCount

private int coefCount

shellCount

private int shellCount

gaussianCount

private int gaussianCount

endCheck

private String endCheck

r

private BasisFunctionReader r

modelAtomCount

private int modelAtomCount

line

private String line

Constructor Detail

SpartanArchive

SpartanArchive(BasisFunctionReader r)

SpartanArchive

SpartanArchive(BasisFunctionReader r,
               String bondData,
               String endCheck)

Method Detail

initialize

private void initialize(BasisFunctionReader r,
                        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

setInfo

private int setInfo(String info)
             throws Exception

Throws:

Exception

readAtoms

private 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)

parseInt

private int parseInt(String info)

parseFloat

private float parseFloat(String info)

getTokens

private String[] getTokens(String s)

readLine

private String readLine()
                 throws Exception

Throws:

Exception