org.jmol.adapter.readers.more
Class CastepReader
java.lang.Object
org.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.more.CastepReader
public class CastepReader
- extends AtomSetCollectionReader
CASTEP (http://www.castep.org) .cell file format
relevant section of .cell file are included as comments below
- Version:
- 1.1
- Author:
- Joerg Meyer, FHI Berlin 2009 (meyer@fhi-berlin.mpg.de)
Field Summary |
private float |
a
|
private float |
alpha
|
private float |
b
|
private float |
beta
|
private float |
c
|
private float |
gamma
|
private java.lang.String[] |
tokens
|
Fields inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader |
ANGSTROMS_PER_BOHR, applySymmetryToBonds, atomSetCollection, bsFilter, bsModels, calculationType, doApplySymmetry, filter, getHeader, haveAtomFilter, havePartialChargeFilter, htParams, ignoreFileSymmetryOperators, ignoreFileUnitCell, iHaveSymmetryOperators, iHaveUnitCell, isTrajectory, latticeCells, line, modelNumber, needToApplySymmetry, next, prevline, reader, readerName, spaceGroup, templateAtomCount |
Methods inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader |
addJmolScript, addPrimitiveLatticeVector, addSites, applySymmetryAndSetTrajectory, checkLineForScript, checkLineForScript, clearLatticeParameters, deducePdbElementSymbol, discardLines, discardLinesUntilBlank, discardLinesUntilContains, discardLinesUntilNonBlank, discardLinesUntilStartsWith, doGetModel, fillDataBlock, filterAtom, filterAtom, getElementSymbol, getStrings, getTokens, getTokens, getTokens, getTokensFloat, isLastModel, newAtomSet, parseFloat, parseFloat, parseFloat, parseInt, parseInt, parseInt, parseInt, parseToken, parseToken, parseToken, parseTokenNext, parseTrimmed, parseTrimmed, readAtomSetCollectionFromDOM, readData, readData, readLine, readLineTrimmed, setAtomCoord, setAtomCoord, setError, setFractionalCoordinates, setMOData, setSpaceGroupName, setSymmetryOperator, setTransform, setUnitCell, setUnitCellItem |
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
tokens
private java.lang.String[] tokens
a
private float a
b
private float b
c
private float c
alpha
private float alpha
beta
private float beta
gamma
private float gamma
CastepReader
public CastepReader()
readAtomSetCollection
public void readAtomSetCollection(java.io.BufferedReader br)
- Specified by:
readAtomSetCollection
in class AtomSetCollectionReader
readLatticeAbc
private void readLatticeAbc()
throws java.lang.Exception
- Throws:
java.lang.Exception
readLatticeCart
private void readLatticeCart()
throws java.lang.Exception
- Throws:
java.lang.Exception
readPositionsFrac
private void readPositionsFrac()
throws java.lang.Exception
- Throws:
java.lang.Exception
readPositionsAbs
private void readPositionsAbs()
throws java.lang.Exception
- Throws:
java.lang.Exception
readAtomData
private void readAtomData(float factor)
throws java.lang.Exception
- Throws:
java.lang.Exception
tokenizeCastepCell
private int tokenizeCastepCell()
throws java.lang.Exception
- Throws:
java.lang.Exception