org.jmol.adapter.readers.more

Class GamessReader

public abstract class GamessReader extends AtomSetCollectionReader

Field Summary
protected intatomCount
protected VectoratomNames
protected StringcalculationType
protected intgaussianCount
protected HashtablemoData
protected Vectororbitals
protected intshellCount
Method Summary
protected static StringfixBasisLine(String line)
protected abstract StringfixShellTag(String tag)
protected abstract voidgetMOHeader(String[] tokens, Hashtable[] mos, int nThisLine)
protected abstract voidreadAtomsInBohrCoordinates()
abstract AtomSetCollectionreadAtomSetCollection(BufferedReader reader)
voidreadComponents(int count, float[] components)
protected voidreadFrequencies()
protected voidreadGaussianBasis(String initiator, String terminator)
protected voidreadMolecularOrbitals()

Field Detail

atomCount

protected int atomCount

atomNames

protected Vector atomNames

calculationType

protected String calculationType

gaussianCount

protected int gaussianCount

moData

protected Hashtable moData

orbitals

protected Vector orbitals

shellCount

protected int shellCount

Method Detail

fixBasisLine

protected static String fixBasisLine(String line)

fixShellTag

protected abstract String fixShellTag(String tag)

getMOHeader

protected abstract void getMOHeader(String[] tokens, Hashtable[] mos, int nThisLine)

readAtomsInBohrCoordinates

protected abstract void readAtomsInBohrCoordinates()

readAtomSetCollection

public abstract AtomSetCollection readAtomSetCollection(BufferedReader reader)

readComponents

private void readComponents(int count, float[] components)

readFrequencies

protected void readFrequencies()

readGaussianBasis

protected void readGaussianBasis(String initiator, String terminator)

readMolecularOrbitals

protected void readMolecularOrbitals()