class SpartanArchive
extends java.lang.Object
Modifier and Type | Field and Description |
---|---|
private int |
ac |
private java.lang.String |
bondData |
private int |
coefCount |
private java.lang.String |
endCheck |
private int |
gaussianCount |
private java.lang.String |
line |
private int |
moCount |
private int |
modelAtomCount |
private BasisFunctionReader |
r |
private int |
shellCount |
Constructor and Description |
---|
SpartanArchive(BasisFunctionReader r,
java.lang.String bondData,
java.lang.String endCheck) |
Modifier and Type | Method and Description |
---|---|
(package private) void |
addBonds(java.lang.String data,
int ac0) |
private java.lang.String |
getQuotedString(java.lang.String strQuote) |
private void |
initialize(BasisFunctionReader r,
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 ac0,
boolean doAddAtoms) |
private void |
readAtoms(int ac0,
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() |
private int ac
private java.lang.String bondData
private int moCount
private int coefCount
private int shellCount
private int gaussianCount
private java.lang.String endCheck
private BasisFunctionReader r
private int modelAtomCount
private java.lang.String line
SpartanArchive(BasisFunctionReader r, java.lang.String bondData, java.lang.String endCheck)
private void initialize(BasisFunctionReader r, java.lang.String bondData)
int readArchive(java.lang.String infoLine, boolean haveGeometryLine, int ac0, boolean doAddAtoms) throws java.lang.Exception
java.lang.Exception
private void readEnergy() throws java.lang.Exception
java.lang.Exception
private int setInfo(java.lang.String info) throws java.lang.Exception
java.lang.Exception
private void readAtoms(int ac0, boolean doAddAtoms) throws java.lang.Exception
java.lang.Exception
void addBonds(java.lang.String data, int ac0)
void readBasis() throws java.lang.Exception
java.lang.Exception
void readMolecularOrbital() throws java.lang.Exception
java.lang.Exception
void readProperties() throws java.lang.Exception
java.lang.Exception
void readDipole() throws java.lang.Exception
java.lang.Exception
private void setDipole(java.lang.String[] tokens)
private void readProperty() throws java.lang.Exception
java.lang.Exception
void readVibFreqs() throws java.lang.Exception
java.lang.Exception
private void setVibrationsFromProperties() throws java.lang.Exception
java.lang.Exception
private java.lang.String getQuotedString(java.lang.String strQuote)
private int parseInt(java.lang.String info)
private float parseFloat(java.lang.String info)
private java.lang.String readLine() throws java.lang.Exception
java.lang.Exception