org.jmol.adapter.readers.xtal
Class EspressoReader

java.lang.Object
  extended by org.jmol.adapter.smarter.AtomSetCollectionReader
      extended by org.jmol.adapter.readers.xtal.EspressoReader

public class EspressoReader
extends AtomSetCollectionReader


Field Summary
private  float aPar
           
private  float[] cellParams
           
private  boolean endFlag
           
private  java.lang.Double totEnergy
           
 
Fields inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader
addVibrations, ANGSTROMS_PER_BOHR, applySymmetryToBonds, atomSetCollection, bsFilter, bsModels, calculationType, continuing, desiredModelNumber, desiredVibrationNumber, doApplySymmetry, doc, doCheckUnitCell, doPackUnitCell, doProcessLines, filter, filterHetero, getHeader, haveModel, havePartialChargeFilter, htParams, ignoreFileSpaceGroupName, ignoreFileSymmetryOperators, ignoreFileUnitCell, iHaveFractionalCoordinates, iHaveSymmetryOperators, iHaveUnitCell, isBinary, isSequential, isTrajectory, latticeCells, line, matUnitCellOrientation, modelNumber, next, notionalUnitCell, os, prevline, ptLine, reader, readerName, readMolecularOrbitals, spaceGroup, stateScriptVersionInt, supercell, symmetry, templateAtomCount, useAltNames, vibrationNumber, viewer
 
Constructor Summary
EspressoReader()
           
 
Method Summary
protected  boolean checkLine()
           
protected  void initializeReader()
           
private  void newAtomSet()
           
private  void readAparam()
           
private  void readAtoms()
           
private  void readCellParam(boolean andAPar)
           
private  void readEnergy()
           
private  void setCellParams()
           
private  void setEnergy()
           
 
Methods inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader
addJmolScript, addPrimitiveLatticeVector, addSites, addSiteScript, appendLoadNote, applySymmetryAndSetTrajectory, checkFilter, checkLastModel, checkLineForScript, checkLineForScript, clearUnitCell, cloneLastAtomSet, discardLinesUntilBlank, discardLinesUntilContains, discardLinesUntilContains, discardLinesUntilNonBlank, discardLinesUntilStartsWith, doGetModel, doGetVibration, fillDataBlock, fillDataBlock, fillFloatArray, fillFrequencyData, filterAtom, finalizeReader, getElementSymbol, getFortranFormatLengths, getStrings, getSymmetry, getTokens, getTokens, getTokens, getTokensFloat, initializeSymmetry, isLastModel, newAtomSet, parseFloat, parseFloat, parseFloat, parseInt, parseInt, parseInt, parseInt, parseStringInfestedFloatArray, parseToken, parseToken, parseToken, parseTokenNext, parseTrimmed, parseTrimmed, processBinaryDocument, processXml, read3Vectors, readData, readLine, readLines, set2D, setAtomCoord, setAtomCoord, setFilter, setFractionalCoordinates, setIsPDB, setMOData, setPdb, setSpaceGroupName, setSymmetryOperator, setTransform, setUnitCell, setUnitCellItem
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Field Detail

cellParams

private float[] cellParams

totEnergy

private java.lang.Double totEnergy

endFlag

private boolean endFlag

aPar

private float aPar
Constructor Detail

EspressoReader

public EspressoReader()
Method Detail

initializeReader

protected void initializeReader()
Overrides:
initializeReader in class AtomSetCollectionReader

checkLine

protected boolean checkLine()
                     throws java.lang.Exception
Overrides:
checkLine in class AtomSetCollectionReader
Returns:
true if need to read new line
Throws:
java.lang.Exception

readAparam

private void readAparam()
                 throws java.lang.Exception
Throws:
java.lang.Exception

readCellParam

private void readCellParam(boolean andAPar)
                    throws java.lang.Exception
Throws:
java.lang.Exception

newAtomSet

private void newAtomSet()
                 throws java.lang.Exception
Throws:
java.lang.Exception

setCellParams

private void setCellParams()
                    throws java.lang.Exception
Throws:
java.lang.Exception

readAtoms

private void readAtoms()
                throws java.lang.Exception
Throws:
java.lang.Exception

readEnergy

private void readEnergy()
                 throws java.lang.Exception
Throws:
java.lang.Exception

setEnergy

private void setEnergy()