Package org.jmol.adapter.readers.spartan
Class SpartanSmolReader
- java.lang.Object
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- org.jmol.adapter.smarter.AtomSetCollectionReader
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- org.jmol.adapter.readers.quantum.BasisFunctionReader
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- org.jmol.adapter.readers.spartan.SpartanInputReader
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- org.jmol.adapter.readers.spartan.SpartanSmolReader
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- All Implemented Interfaces:
javajs.api.GenericLineReader
public class SpartanSmolReader extends SpartanInputReader
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Nested Class Summary
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Nested classes/interfaces inherited from class org.jmol.adapter.readers.quantum.BasisFunctionReader
BasisFunctionReader.MOEnergySorter
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Field Summary
Fields Modifier and Type Field Description private java.lang.StringendCheckprivate booleanespChargesprivate booleanhaveChargesprivate booleaniHaveModelStatementprivate booleaniHaveNewDirprivate booleaninputOnlyprivate booleanisCompoundDocumentprivate booleanisInputFirst(package private) SpartanArchivespartanArchiveprivate java.lang.Stringtitle(package private) java.util.Map<java.lang.String,java.lang.String>titles-
Fields inherited from class org.jmol.adapter.readers.spartan.SpartanInputReader
bondData, constraints, modelAtomCount
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Fields inherited from class org.jmol.adapter.readers.quantum.BasisFunctionReader
alphaBeta, dfCoefMaps, ignoreMOs, moData, nCoef, nOrbitals, orbitals, shells
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Fields inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader
addedData, addedDataKey, addVibrations, allowPDBFilter, ANGSTROMS_PER_BOHR, applySymmetryToBonds, asc, baseAtomIndex, binaryDoc, bsFilter, bsModels, calculationType, continuing, debugging, desiredModelNumber, desiredSpaceGroupIndex, desiredVibrationNumber, doApplySymmetry, doCentralize, doCheckUnitCell, doConvertToFractional, doPackUnitCell, doProcessLines, doReadMolecularOrbitals, dssr, fileName, fileOffset, filePath, fileScaling, fillRange, filter, filterHetero, fixJavaFloat, forcePacked, getHeader, haveAtomFilter, haveModel, havePartialChargeFilter, htParams, ignoreFileSpaceGroupName, ignoreFileSymmetryOperators, ignoreFileUnitCell, ignoreStructure, iHaveFractionalCoordinates, iHaveSymmetryOperators, iHaveUnitCell, isBinary, isConcatenated, isDSSP1, isFinalized, isMolecular, isSequential, isTrajectory, latticeCells, latticeScaling, line, lstNCS, matUnitCellOrientation, modelNumber, ms, mustFinalizeModelSet, next, out, packingError, prevline, ptLine, ptSupercell, reader, readerName, reverseModels, sgName, stateScriptVersionInt, strSupercell, symmetry, templateAtomCount, thisBiomolecule, trajectorySteps, unitCellOffset, unitCellParams, useAltNames, useFileModelNumbers, validation, vibrationNumber, vibsFractional, vwr
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Constructor Summary
Constructors Constructor Description SpartanSmolReader()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description protected booleancheckLine()protected voidfinalizeSubclassReader()optional reader-specific method run first.protected voidinitializeReader()private voidmakeNewAtomSet()private java.lang.StringreadArchive()private java.lang.StringreadArchiveHeader()private voidreadMyTransform()private voidreadOutput()private voidreadProperties()private voidsetCharges()voidsetEnergy(float value)-
Methods inherited from class org.jmol.adapter.readers.spartan.SpartanInputReader
readInputRecords
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Methods inherited from class org.jmol.adapter.readers.quantum.BasisFunctionReader
canonicalizeQuantumSubshellTag, discardPreviousAtoms, filterMO, fixSlaterTypes, getDfCoefMaps, getDFMap, getQuantumShellTag, getQuantumShellTagID, getQuantumShellTagIDSpherical, setMO
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Methods inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader
addAtomXYZSymName, addJmolScript, addPrimitiveLatticeVector, addSites, addSiteScript, appendLoadNote, appendUunitCellInfo, applySymmetryAndSetTrajectory, applySymTrajASCR, checkCurrentLineForScript, checkFilterKey, checkLastModel, checkLineForScript, clearUnitCell, cloneLastAtomSet, discardLinesUntilBlank, discardLinesUntilContains, discardLinesUntilContains2, discardLinesUntilNonBlank, discardLinesUntilStartsWith, doGetModel, doGetVibration, doPreSymmetry, fillDataBlock, fillDataBlockFixed, fillFloatArray, fillFrequencyData, filterAtom, filterReject, finalizeMOData, finalizeModelSet, finalizeReaderASCR, finalizeSubclassSymmetry, forceSymmetry, fractionalizeCoordinates, getElementSymbol, getFilter, getFortranFormatLengths, getInterface, getNewSymmetry, getStrings, getSymmetry, getTokens, getTokensFloat, initializeSymmetry, initializeSymmetryOptions, initializeTrajectoryFile, isLastModel, newAtomSet, parseFloat, parseFloatRange, parseFloatStr, parseInt, parseIntAt, parseIntRange, parseIntStr, parseToken, parseTokenNext, parseTokenRange, parseTokenStr, processBinaryDocument, processDOM, rd, read3Vectors, readDataObject, readLines, readNextLine, rejectAtomName, RL, set2D, setAtomCoord, setAtomCoordScaled, setAtomCoordTokens, setAtomCoordXYZ, setChainID, setElementAndIsotope, setFilter, setFilterAtomTypeStr, setFractionalCoordinates, setIsPDB, setLoadNote, setModelPDB, setSpaceGroupName, setSymmetryOperator, setTransform, setUnitCell, setUnitCellItem, setup, setupASCR
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Field Detail
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iHaveModelStatement
private boolean iHaveModelStatement
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isCompoundDocument
private boolean isCompoundDocument
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inputOnly
private boolean inputOnly
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espCharges
private boolean espCharges
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isInputFirst
private boolean isInputFirst
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iHaveNewDir
private boolean iHaveNewDir
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endCheck
private java.lang.String endCheck
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title
private java.lang.String title
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spartanArchive
SpartanArchive spartanArchive
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titles
java.util.Map<java.lang.String,java.lang.String> titles
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haveCharges
private boolean haveCharges
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Method Detail
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initializeReader
protected void initializeReader() throws java.lang.Exception- Overrides:
initializeReaderin classAtomSetCollectionReader- Throws:
java.lang.Exception
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checkLine
protected boolean checkLine() throws java.lang.Exception- Overrides:
checkLinein classAtomSetCollectionReader- Returns:
- true if need to read new line
- Throws:
java.lang.Exception
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makeNewAtomSet
private void makeNewAtomSet()
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finalizeSubclassReader
protected void finalizeSubclassReader() throws java.lang.ExceptionDescription copied from class:AtomSetCollectionReaderoptional reader-specific method run first.- Overrides:
finalizeSubclassReaderin classAtomSetCollectionReader- Throws:
java.lang.Exception
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readMyTransform
private void readMyTransform() throws java.lang.Exception- Throws:
java.lang.Exception
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readOutput
private void readOutput() throws java.lang.Exception- Throws:
java.lang.Exception
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readArchive
private java.lang.String readArchive() throws java.lang.Exception- Throws:
java.lang.Exception
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setCharges
private void setCharges()
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readProperties
private void readProperties() throws java.lang.Exception- Throws:
java.lang.Exception
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readArchiveHeader
private java.lang.String readArchiveHeader() throws java.lang.Exception- Throws:
java.lang.Exception
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setEnergy
public void setEnergy(float value)
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