org.jmol.adapter.readers.more
public class PsiReader extends AtomSetCollectionReader
Field Summary | |
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Vector | atomNames |
int | gaussianCount |
Hashtable | moData |
Vector | orbitals |
int | shellCount |
Vector | shellsByUniqueAtom |
Hashtable | uniqueAtomMap |
Method Summary | |
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void | addMOData(int nColumns, Vector[] data, Hashtable[] mos) |
void | readAtoms(boolean isInitial) |
AtomSetCollection | readAtomSetCollection(BufferedReader reader) |
void | readBasis() |
void | readMolecularOrbitals() |
void | readSCFDone()
Interprets the SCF Done: section.
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void | readUniqueAtoms() |
Parameters: reader BufferedReader associated with the Gaussian output text.
Returns: The AtomSetCollection representing the interpreted Gaussian text.
Throws: Exception If an error occurs