org.jmol.adapter.readers.more

Class CsfReader

public class CsfReader extends MopacDataReader

CSF file reader based on CIF idea -- fluid property fields. note that, like CIF, the order of fields is totally unpredictable in addition, ID numbers are not sequential, requiring atomNames first crack at this 2006/04/13 added DGAUSS, MOPAC, EHT orbital/basis reading 2007/04/09 streamlined CSF dataset reading capabilities 2007/04/09

Author: hansonr

Field Summary
static byteanum
static byte[]atomFieldMap
static String[]atomFields
StringatomicNumbers
static bytebfxn_ang
static byte[]bondFieldMap
static String[]bondFields
static bytebondType
static bytechrg
static bytecoef_indices
static byte[]connectorFieldMap
static String[]connectorFields
Hashtableconnectors
static bytecontractions
static byteeig_val
static byteeig_vec
static byteeig_vec_compressed
intfieldCount
int[]fieldTypes
static bytegto_exp
static byteID
static byte[]moFieldMap
static String[]moFields
static bytemo_occ
intnAtoms
intnBonds
intnGaussians
static bytenormalMode
intnSlaters
intnVibrations
static byteobjCls1
static byteobjCls2
static byteobjID1
static byteobjID2
static bytepchrg
HashtablepropertyItemCounts
static byteshell
static bytesto_exp
static bytesym
static bytetransitionDipole
static bytevibEnergy
static byte[]vibFieldMap
static String[]vibFields
static bytexyz_coordinates
Method Summary
voidcreateSlaterByType(int iAtom, int atomicNumber, String type, float zeta, float coef)
voidfillCsfArray(String property, String[] tokens, int i0, Object f)
intgetPropertyCount(String what)
intparseLineParameters(String[] fields, byte[] fieldMap)
voidprocessAtomObject()
voidprocessBasisObject(String sto_gto)
voidprocessBondObject()
voidprocessConnectorObject()
voidprocessMolecularOrbitalObject()
voidprocessObjectClass()
voidprocessVibrationObject()
AtomSetCollectionreadAtomSetCollection(BufferedReader reader)

Field Detail

anum

static final byte anum

atomFieldMap

static final byte[] atomFieldMap

atomFields

static final String[] atomFields

atomicNumbers

String atomicNumbers

bfxn_ang

static final byte bfxn_ang

bondFieldMap

static final byte[] bondFieldMap

bondFields

static final String[] bondFields

bondType

static final byte bondType

chrg

static final byte chrg

coef_indices

static final byte coef_indices

connectorFieldMap

static final byte[] connectorFieldMap

connectorFields

static final String[] connectorFields

connectors

Hashtable connectors

contractions

static final byte contractions

eig_val

static final byte eig_val

eig_vec

static final byte eig_vec

eig_vec_compressed

static final byte eig_vec_compressed

fieldCount

int fieldCount

fieldTypes

int[] fieldTypes

gto_exp

static final byte gto_exp

ID

static final byte ID

moFieldMap

static final byte[] moFieldMap

moFields

static final String[] moFields

mo_occ

static final byte mo_occ

nAtoms

int nAtoms

nBonds

int nBonds

nGaussians

int nGaussians

normalMode

static final byte normalMode

nSlaters

int nSlaters

nVibrations

int nVibrations

objCls1

static final byte objCls1

objCls2

static final byte objCls2

objID1

static final byte objID1

objID2

static final byte objID2

pchrg

static final byte pchrg

propertyItemCounts

private Hashtable propertyItemCounts

shell

static final byte shell

sto_exp

static final byte sto_exp

sym

static final byte sym

transitionDipole

static final byte transitionDipole

vibEnergy

static final byte vibEnergy

vibFieldMap

static final byte[] vibFieldMap

vibFields

static final String[] vibFields

xyz_coordinates

static final byte xyz_coordinates

Method Detail

createSlaterByType

void createSlaterByType(int iAtom, int atomicNumber, String type, float zeta, float coef)

fillCsfArray

private void fillCsfArray(String property, String[] tokens, int i0, Object f)

getPropertyCount

int getPropertyCount(String what)

parseLineParameters

private int parseLineParameters(String[] fields, byte[] fieldMap)

processAtomObject

void processAtomObject()

processBasisObject

void processBasisObject(String sto_gto)

processBondObject

void processBondObject()

processConnectorObject

void processConnectorObject()

processMolecularOrbitalObject

void processMolecularOrbitalObject()

processObjectClass

private void processObjectClass()

processVibrationObject

void processVibrationObject()

readAtomSetCollection

public AtomSetCollection readAtomSetCollection(BufferedReader reader)