Class InteractionDistanceStatistics
- java.lang.Object
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- com.actelion.research.chem.interactionstatistics.InteractionDistanceStatistics
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public class InteractionDistanceStatistics extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description static double
BIN_SIZE
static double
CHI
static double
CUTOFF_RADIUS
static double
MAX
static double
OCCURENCE_CUTOFF
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description void
addInteraction(int atom1, int atom2, double dist)
long
combineIntsToLong(int a, int b)
java.util.Set<java.lang.Integer>
getAtomKeySet()
java.util.List<java.lang.Integer>
getAtomTypes()
SplineFunction
getFunction(int a, int b)
SplineFunction
getFunction(long l)
static InteractionDistanceStatistics
getInstance()
int
getInteractionClasses()
int
getKey(int atomType)
java.util.Map<java.lang.Long,SplineFunction>
getPairPotentials()
void
readFromFile()
void
write(java.lang.String file)
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Field Detail
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OCCURENCE_CUTOFF
public static final double OCCURENCE_CUTOFF
- See Also:
- Constant Field Values
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CUTOFF_RADIUS
public static final double CUTOFF_RADIUS
- See Also:
- Constant Field Values
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BIN_SIZE
public static final double BIN_SIZE
- See Also:
- Constant Field Values
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CHI
public static final double CHI
- See Also:
- Constant Field Values
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MAX
public static final double MAX
- See Also:
- Constant Field Values
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Method Detail
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getInstance
public static InteractionDistanceStatistics getInstance()
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getInteractionClasses
public int getInteractionClasses()
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getPairPotentials
public java.util.Map<java.lang.Long,SplineFunction> getPairPotentials()
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getAtomTypes
public java.util.List<java.lang.Integer> getAtomTypes()
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getAtomKeySet
public java.util.Set<java.lang.Integer> getAtomKeySet()
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combineIntsToLong
public long combineIntsToLong(int a, int b)
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getKey
public int getKey(int atomType)
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addInteraction
public void addInteraction(int atom1, int atom2, double dist)
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write
public void write(java.lang.String file) throws java.io.IOException
- Throws:
java.io.IOException
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readFromFile
public void readFromFile() throws java.io.IOException
- Throws:
java.io.IOException
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getFunction
public SplineFunction getFunction(long l)
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getFunction
public SplineFunction getFunction(int a, int b)
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