org.jmol.adapter.readers.more

Class SpartanArchive

public class SpartanArchive extends Object

Field Summary
intatomCount
AtomSetCollectionatomSetCollection
intbondCount
StringbondData
StringcalculationType
StringendCheck
intgaussianCount
Stringline
intmoCount
HashtablemoData
Vectororbitals
AtomSetCollectionReaderr
BufferedReaderreader
intshellCount
Constructor Summary
SpartanArchive(AtomSetCollectionReader r, AtomSetCollection atomSetCollection, Hashtable moData)
SpartanArchive(AtomSetCollectionReader r, AtomSetCollection atomSetCollection, Hashtable moData, String bondData, String endCheck)
Method Summary
voidaddBonds(String data)
voidaddBonds(String data, int atomCount0)
StringgetQuotedString(String strQuote)
String[]getTokens()
static String[]getTokens(String info)
voidinitialize(AtomSetCollectionReader r, AtomSetCollection atomSetCollection, Hashtable moData, String bondData)
floatparseFloat(String info)
intparseInt(String info)
intreadArchive(String infoLine, boolean haveGeometryLine)
voidreadAtoms()
voidreadBasis()
voidreadDipole()
StringreadLine()
voidreadMolecularOrbital()
voidreadProperties()
voidreadProperty()
voidreadVibFreqs()
voidsetEndCheck(String endChec)
intsetInfo(String info)

Field Detail

atomCount

int atomCount

atomSetCollection

AtomSetCollection atomSetCollection

bondCount

int bondCount

bondData

String bondData

calculationType

String calculationType

endCheck

String endCheck

gaussianCount

int gaussianCount

line

String line

moCount

int moCount

moData

Hashtable moData

orbitals

Vector orbitals

r

AtomSetCollectionReader r

reader

BufferedReader reader

shellCount

int shellCount

Constructor Detail

SpartanArchive

SpartanArchive(AtomSetCollectionReader r, AtomSetCollection atomSetCollection, Hashtable moData)

SpartanArchive

SpartanArchive(AtomSetCollectionReader r, AtomSetCollection atomSetCollection, Hashtable moData, String bondData, String endCheck)

Method Detail

addBonds

void addBonds(String data)

addBonds

void addBonds(String data, int atomCount0)

getQuotedString

String getQuotedString(String strQuote)

getTokens

String[] getTokens()

getTokens

static String[] getTokens(String info)

initialize

private void initialize(AtomSetCollectionReader r, AtomSetCollection atomSetCollection, Hashtable moData, String bondData)

parseFloat

float parseFloat(String info)

parseInt

int parseInt(String info)

readArchive

int readArchive(String infoLine, boolean haveGeometryLine)

readAtoms

void readAtoms()

readBasis

void readBasis()

readDipole

void readDipole()

readLine

String readLine()

readMolecularOrbital

void readMolecularOrbital()

readProperties

void readProperties()

readProperty

void readProperty()

readVibFreqs

void readVibFreqs()

setEndCheck

void setEndCheck(String endChec)

setInfo

int setInfo(String info)