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) |