Package org.jmol.symmetry

Class CIPDataTracker

java.lang.Object

org.jmol.symmetry.CIPData

org.jmol.symmetry.CIPDataTracker

public class CIPDataTracker
extends CIPData

An optional class to track digraph paths to decisions. Used in Jmol to create the auxiliary structure _M.CIPInfo.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
(package private) class	CIPDataTracker.CIPTracker

Field Summary

Fields

Modifier and Type	Field	Description
Map<String,CIPDataTracker.CIPTracker>	htTracker	a table to track decision making when only one atom is selected for calculation
private int	lastIndex
private Map<String,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

Constructor Summary

Constructors

Constructor	Description
CIPDataTracker()

Method Summary

Modifier and Type	Method	Description
private Map<String,Object>	getModelAuxiliaryInfoForAtom(int index)
(package private) String	getRootTrackerResult(CIPChirality.CIPAtom root)	CIPDataTracker only
private static String	getTrackerKey(CIPChirality.CIPAtom root, CIPChirality.CIPAtom a, CIPChirality.CIPAtom b)
protected boolean	isTracker()	Subclass identifier
private void	setCIPInfo(String s, int index, String name)
(package private) void	track(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

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

htTracker

public Map<String,CIPDataTracker.CIPTracker> htTracker

a table to track decision making when only one atom is selected for calculation

lastIndex

private int lastIndex

lastInfo

private Map<String,Object> lastInfo

Constructor Detail

CIPDataTracker

public CIPDataTracker()

Method Detail

isTracker

protected boolean isTracker()

Description copied from class: CIPData

Subclass identifier

Overrides:

isTracker in class CIPData

Returns:

true for CIPDataTracker

track

void track(CIPChirality cip,
           CIPChirality.CIPAtom a,
           CIPChirality.CIPAtom b,
           int sphere,
           int finalScore,
           boolean trackTerminal)

Description copied from class: CIPData

Track this decision - CIPDataTracker only

Overrides:

track in class CIPData

getRootTrackerResult

String getRootTrackerResult(CIPChirality.CIPAtom root)

Description copied from class: CIPData

CIPDataTracker only

Overrides:

getRootTrackerResult in class CIPData

Returns:

string expression of decision path

setCIPInfo

private void setCIPInfo(String s,
                        int index,
                        String name)

getModelAuxiliaryInfoForAtom

private Map<String,Object> getModelAuxiliaryInfoForAtom(int index)

getTrackerKey

private static String getTrackerKey(CIPChirality.CIPAtom root,
                                    CIPChirality.CIPAtom a,
                                    CIPChirality.CIPAtom b)