org.jmol.adapter.readers.more
public class CsfReader extends MopacDataReader
| Field Summary | |
|---|---|
| static byte | anum |
| static byte[] | atomFieldMap |
| static String[] | atomFields |
| String | atomicNumbers |
| static byte | bfxn_ang |
| static byte[] | bondFieldMap |
| static String[] | bondFields |
| static byte | bondType |
| static byte | chrg |
| static byte | coef_indices |
| static byte[] | connectorFieldMap |
| static String[] | connectorFields |
| Hashtable | connectors |
| static byte | contractions |
| static byte | eig_val |
| static byte | eig_vec |
| static byte | eig_vec_compressed |
| int | fieldCount |
| int[] | fieldTypes |
| static byte | gto_exp |
| static byte | ID |
| static byte[] | moFieldMap |
| static String[] | moFields |
| static byte | mo_occ |
| int | nAtoms |
| int | nBonds |
| int | nGaussians |
| static byte | normalMode |
| int | nSlaters |
| int | nVibrations |
| static byte | objCls1 |
| static byte | objCls2 |
| static byte | objID1 |
| static byte | objID2 |
| static byte | pchrg |
| Hashtable | propertyItemCounts |
| static byte | shell |
| static byte | sto_exp |
| static byte | sym |
| static byte | transitionDipole |
| static byte | vibEnergy |
| static byte[] | vibFieldMap |
| static String[] | vibFields |
| static byte | xyz_coordinates |
| Method Summary | |
|---|---|
| void | createSlaterByType(int iAtom, int atomicNumber, String type, float zeta, float coef) |
| void | fillCsfArray(String property, String[] tokens, int i0, Object f) |
| int | getPropertyCount(String what) |
| int | parseLineParameters(String[] fields, byte[] fieldMap) |
| void | processAtomObject() |
| void | processBasisObject(String sto_gto) |
| void | processBondObject() |
| void | processConnectorObject() |
| void | processMolecularOrbitalObject() |
| void | processObjectClass() |
| void | processVibrationObject() |
| AtomSetCollection | readAtomSetCollection(BufferedReader reader) |