public class ZMatrixReader extends AtomSetCollectionReader
Modifier and Type | Field and Description |
---|---|
protected int |
ac |
private java.util.Map<java.lang.String,java.lang.Integer> |
atomMap |
private boolean |
isHeader |
private boolean |
isJmolZformat |
private boolean |
isMopac |
private javajs.util.List<java.lang.String[]> |
lineBuffer |
private javajs.util.P4 |
plane1 |
private javajs.util.P4 |
plane2 |
private javajs.util.P3 |
pt0 |
private java.util.Map<java.lang.String,java.lang.Float> |
symbolicMap |
private java.lang.String[] |
tokens |
private javajs.util.V3 |
v1 |
private javajs.util.V3 |
v2 |
protected javajs.util.List<Atom> |
vAtoms |
addVibrations, allowPDBFilter, ANGSTROMS_PER_BOHR, applySymmetryToBonds, asc, binaryDoc, bsFilter, bsModels, calculationType, continuing, desiredModelNumber, desiredVibrationNumber, doApplySymmetry, doCentralize, doCheckUnitCell, doPackUnitCell, doProcessLines, doReadMolecularOrbitals, fileName, fileOffset, filePath, fileScaling, filter, filterHetero, forcePacked, getHeader, haveModel, havePartialChargeFilter, htParams, ignoreFileSpaceGroupName, ignoreFileSymmetryOperators, ignoreFileUnitCell, iHaveFractionalCoordinates, iHaveSymmetryOperators, iHaveUnitCell, isBinary, isSequential, isTrajectory, latticeCells, line, matUnitCellOrientation, modelNumber, ms, mustFinalizeModelSet, next, notionalUnitCell, out, prevline, ptLine, ptSupercell, reader, readerName, reverseModels, spaceGroup, stateScriptVersionInt, strSupercell, symmetry, templateAtomCount, trajectorySteps, useAltNames, vibrationNumber, vwr
Constructor and Description |
---|
ZMatrixReader() |
Modifier and Type | Method and Description |
---|---|
protected boolean |
checkLine() |
private void |
cleanLine() |
protected void |
finalizeReader()
optional reader-specific method run first.
|
private void |
getAtom() |
private int |
getAtomIndex(int i) |
private void |
getSymbolic() |
private float |
getSymbolic(java.lang.String key) |
private float |
getValue(int i) |
protected Atom |
setAtom(Atom atom,
int ia,
int ib,
int ic,
float d,
float theta1,
float theta2) |
addAtomXYZSymName, addJmolScript, addPrimitiveLatticeVector, addSites, addSiteScript, appendLoadNote, 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, getElementSymbol, getFilter, getFortranFormatLengths, getNewSymmetry, getStrings, getSymmetry, getTokens, getTokensAt, getTokensFloat, getTokensStr, initializeReader, initializeSymmetry, initializeSymmetryOptions, initializeTrajectoryFile, isLastModel, newAtomSet, parseFloat, parseFloatRange, parseFloatStr, parseInt, parseIntAt, parseIntRange, parseIntStr, parseStringInfestedFloatArray, parseToken, parseTokenNext, parseTokenRange, parseTokenStr, parseTrimmedAt, parseTrimmedRange, processBinaryDocument, processDOM, rd, read3Vectors, readDataObject, readLines, rejectAtomName, RL, set2D, setAtomCoord, setAtomCoordScaled, setAtomCoordTokens, setAtomCoordXYZ, setChainID, setElementAndIsotope, setFilter, setFilterAtomTypeStr, setFractionalCoordinates, setIsPDB, setLoadNote, setSpaceGroupName, setSymmetryOperator, setTransform, setU, setUnitCell, setUnitCellItem, setup, setupASCR
protected int ac
protected javajs.util.List<Atom> vAtoms
private java.util.Map<java.lang.String,java.lang.Integer> atomMap
private java.lang.String[] tokens
private boolean isJmolZformat
private javajs.util.List<java.lang.String[]> lineBuffer
private java.util.Map<java.lang.String,java.lang.Float> symbolicMap
private boolean isMopac
private boolean isHeader
private final javajs.util.P3 pt0
private final javajs.util.V3 v1
private final javajs.util.V3 v2
private final javajs.util.P4 plane1
private final javajs.util.P4 plane2
protected boolean checkLine() throws java.lang.Exception
checkLine
in class AtomSetCollectionReader
java.lang.Exception
private void cleanLine()
protected void finalizeReader() throws java.lang.Exception
AtomSetCollectionReader
finalizeReader
in class AtomSetCollectionReader
java.lang.Exception
private void getSymbolic()
private void getAtom() throws java.lang.Exception
java.lang.Exception
private float getSymbolic(java.lang.String key)
private float getValue(int i) throws java.lang.Exception
java.lang.Exception
private int getAtomIndex(int i)