Package com.actelion.research.chem.descriptor.flexophore

Class MolDistHist

java.lang.Object

com.actelion.research.chem.descriptor.flexophore.DistHist

com.actelion.research.chem.descriptor.flexophore.MolDistHist

All Implemented Interfaces:

IMolDistHist, ICompleteGraph, java.io.Serializable

public class MolDistHist
extends DistHist
implements java.io.Serializable, IMolDistHist

See Also:

Serialized Form

Field Summary

Fields

Modifier and Type	Field	Description
static boolean	VERBOSE

Fields inherited from class com.actelion.research.chem.descriptor.flexophore.DistHist

arrDistHists

Constructor Summary

Constructors

Constructor	Description
MolDistHist()
MolDistHist(int nNodes)
MolDistHist(MolDistHist mdh)

Method Summary

Modifier and Type	Method	Description
void	addNode(PPNode node)
boolean	check()
MolDistHist	copy()
void	copy(MolDistHist copy)
boolean	equals(java.lang.Object o)
protected byte[]	getArrNode()
int	getConnAtom(int at, int index)
byte	getModeFlexophore()
PPNode	getNode(int index)	!Slow method, it has to iterate through a loop to find the node in the array!
static int	getNumBytesEntry()
int	getNumInevitablePharmacophorePoints()	Only for interface compliance needed.
int	getPPPoints(int index)
int	getSizeBytes()
int	hashCode()
protected void	initHistogramArray(int nNodes)
protected boolean	isFinalized()
boolean	isInevitablePharmacophorePoint(int indexNode)
static MolDistHist	read(java.lang.String strMolDistHist)
static java.util.List<PPNode>	readNodes(java.lang.String strMolDistHist)	reads a MolDistHist from the toString() method.
void	realize()	Resizes the node array to the needed length.
protected void	setArrNode(byte[] arrNode)
java.lang.String	toString()
java.lang.String	toStringHists()
java.lang.String	toStringNodes()

Methods inherited from class com.actelion.research.chem.descriptor.flexophore.DistHist

copy, getBonds, getClusterCenter, getDistHist, getDistHist, getDistHists, getIdentifier, getIndex, getIndexPosStartForDistHist, getMaxDistInHist, getMinDist, getNumPPNodes, getRelMaxDistInHist, getRelMaxDistInHist, getValueAtAbsolutePosition, setDistHist, setDistHists, setIdentifier, toStringHistsIndexed

Methods inherited from class java.lang.Object

clone, finalize, getClass, notify, notifyAll, wait, wait, wait

Methods inherited from interface com.actelion.research.util.graph.complete.ICompleteGraph

getNumPPNodes

Methods inherited from interface com.actelion.research.chem.descriptor.flexophore.IMolDistHist

getDistHist, getRelMaxDistInHist

Field Detail

VERBOSE

public static final boolean VERBOSE

See Also:

Constant Field Values

Constructor Detail

MolDistHist

public MolDistHist()

MolDistHist

public MolDistHist(int nNodes)

MolDistHist

public MolDistHist(MolDistHist mdh)

Method Detail

copy

public MolDistHist copy()

check

public boolean check()

copy

public void copy(MolDistHist copy)

Parameters:

copy - : This object is written into copy.

equals

public boolean equals(java.lang.Object o)

Overrides:

equals in class java.lang.Object

getModeFlexophore

public byte getModeFlexophore()

initHistogramArray

protected void initHistogramArray(int nNodes)

Overrides:

initHistogramArray in class DistHist

addNode

public void addNode(PPNode node)

Parameters:

node -

getArrNode

protected byte[] getArrNode()

Returns:

the arrNode

setArrNode

protected void setArrNode(byte[] arrNode)

Parameters:

arrNode - the arrNode to set

realize

public void realize()

Resizes the node array to the needed length.

getConnAtom

public int getConnAtom(int at,
                       int index)

hashCode

public int hashCode()

Overrides:

hashCode in class java.lang.Object

toString

public java.lang.String toString()

Overrides:

toString in class java.lang.Object

toStringNodes

public java.lang.String toStringNodes()

toStringHists

public java.lang.String toStringHists()

isFinalized

protected boolean isFinalized()

getNode

public PPNode getNode(int index)

!Slow method, it has to iterate through a loop to find the node in the array!

Specified by:

getNode in interface IMolDistHist

Parameters:

index -

Returns:

deep copy of the node.

getPPPoints

public int getPPPoints(int index)

Parameters:

index -

Returns:

number of pharmacophore points at the specified index slow method because it calls getPositionNode(index).

getSizeBytes

public int getSizeBytes()

Overrides:

getSizeBytes in class DistHist

getNumInevitablePharmacophorePoints

public int getNumInevitablePharmacophorePoints()

Only for interface compliance needed.

Specified by:

getNumInevitablePharmacophorePoints in interface IMolDistHist

isInevitablePharmacophorePoint

public boolean isInevitablePharmacophorePoint(int indexNode)

Specified by:

isInevitablePharmacophorePoint in interface IMolDistHist

getNumBytesEntry

public static int getNumBytesEntry()

readNodes

public static java.util.List<PPNode> readNodes(java.lang.String strMolDistHist)

reads a MolDistHist from the toString() method.

Parameters:

strMolDistHist -

Returns:

read

public static MolDistHist read(java.lang.String strMolDistHist)