Package org.jmol.smiles
Class SmilesMeasure
- java.lang.Object
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- org.jmol.smiles.SmilesMeasure
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public class SmilesMeasure extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description (package private) int
index
private int[]
indices
(package private) boolean
isNot
private float[]
minmax
(package private) int
nPoints
private javajs.util.P3[]
points
private static float
radiansPerDegree
(package private) SmilesSearch
search
(package private) int
type
(package private) static java.lang.String
TYPES
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Constructor Summary
Constructors Constructor Description SmilesMeasure(SmilesSearch search, int index, int type, boolean isNot, float[] minmax)
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description (package private) boolean
addPoint(int index)
(package private) boolean
check()
static float
setTorsionData(javajs.util.T3 pt1a, javajs.util.T3 pt1, javajs.util.T3 pt2, javajs.util.T3 pt2a, VTemp v, boolean withDihedral)
calculate temporary pointsjava.lang.String
toString()
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Field Detail
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search
SmilesSearch search
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nPoints
int nPoints
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type
int type
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index
int index
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isNot
boolean isNot
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indices
private int[] indices
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TYPES
static final java.lang.String TYPES
- See Also:
- Constant Field Values
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minmax
private final float[] minmax
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radiansPerDegree
private static final float radiansPerDegree
- See Also:
- Constant Field Values
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points
private final javajs.util.P3[] points
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Constructor Detail
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SmilesMeasure
SmilesMeasure(SmilesSearch search, int index, int type, boolean isNot, float[] minmax)
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Method Detail
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addPoint
boolean addPoint(int index)
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check
boolean check()
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setTorsionData
public static float setTorsionData(javajs.util.T3 pt1a, javajs.util.T3 pt1, javajs.util.T3 pt2, javajs.util.T3 pt2a, VTemp v, boolean withDihedral)
calculate temporary points- Parameters:
pt1a
-pt1
-pt2
-pt2a
-v
-withDihedral
-- Returns:
- dihedral or 0
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toString
public java.lang.String toString()
- Overrides:
toString
in classjava.lang.Object
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