Class DistHist
- java.lang.Object
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- com.actelion.research.chem.descriptor.flexophore.DistHist
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- All Implemented Interfaces:
java.io.Serializable
- Direct Known Subclasses:
MolDistHist
,MolDistHistViz
public class DistHist extends java.lang.Object implements java.io.Serializable
- See Also:
- Serialized Form
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Field Summary
Fields Modifier and Type Field Description protected byte[]
arrDistHists
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description void
copy(DistHist copy)
int
getBonds()
java.util.List<ClusterNode>
getClusterCenter(int maxDistance)
Calculates for nodes cluster the node with the minimum rmsd to the cluster center.byte[]
getDistHist(int indexAt1, int indexAt2)
byte[]
getDistHist(int indexAt1, int indexAt2, byte[] arr)
byte[]
getDistHists()
int
getIdentifier()
static int
getIndex(int indexNode1, int indexNode2, int size)
int
getIndexPosStartForDistHist(int indexAt1, int indexAt2)
double
getMaxDistInHist(int indexAt1, int indexAt2)
int
getMinDist(int indexAt1, int indexAt2)
int
getNumPPNodes()
double
getRelMaxDistInHist()
To get the distance in Angstrom the relative distance has to be multiplied with the histogram rangeCGMult.RANGE_HISTOGRAM
.double
getRelMaxDistInHist(int indexAt1, int indexAt2)
To get the distance in Angstrom the relative distance has to be multiplied with the histogram rangeCGMult.RANGE_HISTOGRAM
.int
getSizeBytes()
byte
getValueAtAbsolutePosition(int indexAbsolutePosition)
protected void
initHistogramArray(int nPPNodes)
void
setDistHist(int indexAt1, int indexAt2, byte[] arrHist)
void
setDistHists(byte[] arr, int size, int identifier)
Flat copyvoid
setIdentifier(int identifier)
java.lang.String
toStringHistsIndexed()
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Constructor Detail
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DistHist
public DistHist()
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DistHist
public DistHist(int nPPNodes)
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DistHist
public DistHist(DistHist distHist)
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Method Detail
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copy
public void copy(DistHist copy)
- Parameters:
copy
- : This object is written into copy.
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getBonds
public int getBonds()
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getNumPPNodes
public int getNumPPNodes()
- Returns:
- number of pharmacophore points.
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getSizeBytes
public int getSizeBytes()
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initHistogramArray
protected void initHistogramArray(int nPPNodes)
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getIndex
public static final int getIndex(int indexNode1, int indexNode2, int size)
- Parameters:
indexNode1
-indexNode2
-size
- number of nodes- Returns:
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getMinDist
public int getMinDist(int indexAt1, int indexAt2)
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getClusterCenter
public java.util.List<ClusterNode> getClusterCenter(int maxDistance)
Calculates for nodes cluster the node with the minimum rmsd to the cluster center.- Parameters:
maxDistance
- maximum distance that a node will become a cluster member- Returns:
- List with cluster.
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setDistHist
public void setDistHist(int indexAt1, int indexAt2, byte[] arrHist)
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getDistHists
public byte[] getDistHists()
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setDistHists
public void setDistHists(byte[] arr, int size, int identifier)
Flat copy- Parameters:
arr
-size
-identifier
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getDistHist
public byte[] getDistHist(int indexAt1, int indexAt2)
- Parameters:
indexAt1
-indexAt2
-- Returns:
- deep copy.
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getIndexPosStartForDistHist
public int getIndexPosStartForDistHist(int indexAt1, int indexAt2)
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getValueAtAbsolutePosition
public byte getValueAtAbsolutePosition(int indexAbsolutePosition)
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getDistHist
public byte[] getDistHist(int indexAt1, int indexAt2, byte[] arr)
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getRelMaxDistInHist
public double getRelMaxDistInHist(int indexAt1, int indexAt2)
To get the distance in Angstrom the relative distance has to be multiplied with the histogram rangeCGMult.RANGE_HISTOGRAM
.- Parameters:
indexAt1
-indexAt2
-- Returns:
- relative distance 0: only the first bin is occupied, 1: the last bin is occupied.
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getMaxDistInHist
public double getMaxDistInHist(int indexAt1, int indexAt2)
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getRelMaxDistInHist
public double getRelMaxDistInHist()
To get the distance in Angstrom the relative distance has to be multiplied with the histogram rangeCGMult.RANGE_HISTOGRAM
. Maximum relative distance between two nodes in the object.- Returns:
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toStringHistsIndexed
public java.lang.String toStringHistsIndexed()
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getIdentifier
public int getIdentifier()
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setIdentifier
public void setIdentifier(int identifier)
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