Package org.jmol.symmetry
Class CIPDataTracker
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- org.jmol.symmetry.CIPData
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- org.jmol.symmetry.CIPDataTracker
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public class CIPDataTracker extends CIPData
An optional class to track digraph paths to decisions. Used in Jmol to create the auxiliary structure _M.CIPInfo.
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Nested Class Summary
Nested Classes Modifier and Type Class Description (package private) classCIPDataTracker.CIPTracker
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Field Summary
Fields Modifier and Type Field Description java.util.Map<java.lang.String,CIPDataTracker.CIPTracker>htTrackera table to track decision making when only one atom is selected for calculationprivate intlastIndexprivate java.util.Map<java.lang.String,java.lang.Object>lastInfo-
Fields inherited from class org.jmol.symmetry.CIPData
atoms, bsAromatic, bsAtoms, bsAtropisomeric, bsAzacyclic, bsEnes, bsHelixM, bsHelixP, bsKekuleAmbiguous, bsMolecule, bsNegativeAromatic, bsXAromatic, lstSmallRings, testRule6Full, TRIGONALITY_MIN, vNorm, vTemp, vwr
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Constructor Summary
Constructors Constructor Description CIPDataTracker()
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description private java.util.Map<java.lang.String,java.lang.Object>getModelAuxiliaryInfoForAtom(int index)(package private) java.lang.StringgetRootTrackerResult(CIPChirality.CIPAtom root)CIPDataTracker onlyprivate static java.lang.StringgetTrackerKey(CIPChirality.CIPAtom root, CIPChirality.CIPAtom a, CIPChirality.CIPAtom b)protected booleanisTracker()Subclass identifierprivate voidsetCIPInfo(java.lang.String s, int index, java.lang.String name)(package private) voidtrack(CIPChirality cip, CIPChirality.CIPAtom a, CIPChirality.CIPAtom b, int sphere, int finalScore, boolean trackTerminal)Track this decision - CIPDataTracker only-
Methods inherited from class org.jmol.symmetry.CIPData
checkHandedness, couldBeChiralAlkene, couldBeChiralAtom, getBondOrder, getEneKekule, getList, getTrigonality, init, isCis, isPositiveTorsion, isSmiles, match, set, setCoord, setRule6Full
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Field Detail
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htTracker
public java.util.Map<java.lang.String,CIPDataTracker.CIPTracker> htTracker
a table to track decision making when only one atom is selected for calculation
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lastIndex
private int lastIndex
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lastInfo
private java.util.Map<java.lang.String,java.lang.Object> lastInfo
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Method Detail
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isTracker
protected boolean isTracker()
Description copied from class:CIPDataSubclass identifier
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track
void track(CIPChirality cip, CIPChirality.CIPAtom a, CIPChirality.CIPAtom b, int sphere, int finalScore, boolean trackTerminal)
Description copied from class:CIPDataTrack this decision - CIPDataTracker only
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getRootTrackerResult
java.lang.String getRootTrackerResult(CIPChirality.CIPAtom root)
Description copied from class:CIPDataCIPDataTracker only- Overrides:
getRootTrackerResultin classCIPData- Returns:
- string expression of decision path
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setCIPInfo
private void setCIPInfo(java.lang.String s, int index, java.lang.String name)
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getModelAuxiliaryInfoForAtom
private java.util.Map<java.lang.String,java.lang.Object> getModelAuxiliaryInfoForAtom(int index)
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getTrackerKey
private static java.lang.String getTrackerKey(CIPChirality.CIPAtom root, CIPChirality.CIPAtom a, CIPChirality.CIPAtom b)
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