Package org.jmol.smiles
Class SmilesMeasure
java.lang.Object
org.jmol.smiles.SmilesMeasure
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Field Summary
FieldsModifier and TypeFieldDescription(package private) int
private int[]
(package private) boolean
private final float[]
(package private) int
private final javajs.util.P3[]
private static final float
(package private) SmilesSearch
(package private) int
(package private) static final String
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Constructor Summary
ConstructorsConstructorDescriptionSmilesMeasure
(SmilesSearch search, int index, int type, boolean isNot, float[] minmax) -
Method Summary
Modifier and TypeMethodDescription(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 pointstoString()
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Field Details
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search
SmilesSearch search -
nPoints
int nPoints -
type
int type -
index
int index -
isNot
boolean isNot -
indices
private int[] indices -
TYPES
- See Also:
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minmax
private final float[] minmax -
radiansPerDegree
private static final float radiansPerDegree- See Also:
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points
private final javajs.util.P3[] points
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Constructor Details
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SmilesMeasure
SmilesMeasure(SmilesSearch search, int index, int type, boolean isNot, float[] minmax)
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Method Details
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addPoint
boolean addPoint(int index) -
check
boolean check() -
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
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