class SpartanArchive extends Object
Modifier and Type | Field and Description |
---|---|
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 and Description |
---|
SpartanArchive(BasisFunctionReader r) |
SpartanArchive(BasisFunctionReader r,
String bondData,
String endCheck) |
Modifier and Type | Method and Description |
---|---|
(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() |
private int atomCount
private String bondData
private int moCount
private int coefCount
private int shellCount
private int gaussianCount
private String endCheck
private BasisFunctionReader r
private int modelAtomCount
private String line
SpartanArchive(BasisFunctionReader r)
SpartanArchive(BasisFunctionReader r, String bondData, String endCheck)
private void initialize(BasisFunctionReader r, String bondData)
int readArchive(String infoLine, boolean haveGeometryLine, int atomCount0, boolean doAddAtoms) throws Exception
Exception
private void readAtoms(int atomCount0, boolean doAddAtoms) throws Exception
Exception
void addBonds(String data, int atomCount0)
private void setDipole(String[] tokens)
private void setVibrationsFromProperties() throws Exception
Exception
private int parseInt(String info)
private float parseFloat(String info)