org.jmol.adapter.readers.more

Class ShelxReader

public class ShelxReader extends AtomSetCollectionReader

A reader for SHELX output (RES) files. It does not read all information. The list of fields that is read: TITL, REM, END, CELL, SPGR, SFAC In addition atoms are read.

A reader for SHELX files. It currently supports SHELXL.

The SHELXL format is described on the net: http://www.msg.ucsf.edu/local/programs/shelxl/ch_07.html. modified by Bob Hanson 2006/04 to allow variant CrystalMaker .cmdf file reading. symmetry added by Bob Hanson: setFractionalCoordinates() setSpaceGroupName() setSymmetryOperator() setUnitCellItem() setAtomCoord() applySymmetry()

Field Summary
booleaniHaveAtomSet
booleanisCmdf
String[]sfacElementSymbols
static String[]supportedRecordTypes
static String[]unsupportedRecordTypes
Method Summary
voidassumeAtomRecord()
voidcell()
StringgetSymbol(String sym)
voidparseLattRecord()
voidparseSfacCoefficients(String[] sfacTokens)
voidparseSfacElementSymbols(String[] sfacTokens)
voidparseSfacRecord()
voidparseSymmRecord()
voidprocessCmdfAtoms()
voidprocessSupportedRecord(int recordIndex)
AtomSetCollectionreadAtomSetCollection(BufferedReader reader)

Field Detail

iHaveAtomSet

boolean iHaveAtomSet

isCmdf

boolean isCmdf

sfacElementSymbols

String[] sfacElementSymbols

supportedRecordTypes

static final String[] supportedRecordTypes

unsupportedRecordTypes

static final String[] unsupportedRecordTypes

Method Detail

assumeAtomRecord

void assumeAtomRecord()

cell

void cell()

getSymbol

String getSymbol(String sym)

parseLattRecord

void parseLattRecord()

parseSfacCoefficients

void parseSfacCoefficients(String[] sfacTokens)

parseSfacElementSymbols

void parseSfacElementSymbols(String[] sfacTokens)

parseSfacRecord

void parseSfacRecord()

parseSymmRecord

void parseSymmRecord()

processCmdfAtoms

void processCmdfAtoms()

processSupportedRecord

void processSupportedRecord(int recordIndex)

readAtomSetCollection

public AtomSetCollection readAtomSetCollection(BufferedReader reader)