Package org.jmol.minimize
Class Util
java.lang.Object
org.jmol.minimize.Util
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Field Summary
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionstatic boolean
static boolean
canBeSquared
(double x) static double
distance2
(double[] a, double[] b) static double
distance2V
(V3d a, V3d b) static double
getAngleRadiansABC
(double[] a, double[] b, double[] c) static double
getTorsionAngleRadians
(double[] a, double[] b, double[] c, double[] d, V3d r1, V3d r2, V3d r3) static boolean
static boolean
isFinite
(double a) static boolean
isNear
(double a, double b) static boolean
isNear3
(double a, double b, double epsilon) static boolean
isNearZero
(double a) static boolean
isNearZero2
(double a, double epsilon) static boolean
isNegligible
(double a, double b) static boolean
isNegligible3
(double a, double b, double precision) static double
calculates angle of a to plane bcd, returning a value > pi/2 in highly distorted trigonal pyramidal situationsstatic void
static double
restorativeForceAndAngleRadians
(V3d i, V3d j, V3d k) static double
restorativeForceAndDistance
(V3d a, V3d b, V3d vab) static double
static double
restorativeForceAndTorsionAngleRadians
(V3d i, V3d j, V3d k, V3d l) static void
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Field Details
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RAD_TO_DEG
public static final double RAD_TO_DEG- See Also:
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DEG_TO_RAD
public static final double DEG_TO_RAD- See Also:
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Constructor Details
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Util
public Util()
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Method Details
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sub
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putCoord
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distance2
public static double distance2(double[] a, double[] b) -
distance2V
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getAngleRadiansABC
public static double getAngleRadiansABC(double[] a, double[] b, double[] c) -
isApprox
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canBeSquared
public static boolean canBeSquared(double x) -
isNegligible
public static boolean isNegligible(double a, double b) -
isFinite
public static boolean isFinite(double a) -
isNegligible3
public static boolean isNegligible3(double a, double b, double precision) -
isNear
public static boolean isNear(double a, double b) -
isNear3
public static boolean isNear3(double a, double b, double epsilon) -
isNearZero
public static boolean isNearZero(double a) -
isNearZero2
public static boolean isNearZero2(double a, double epsilon) -
canBeNormalized
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pointPlaneAngleRadians
public static double pointPlaneAngleRadians(V3d a, V3d b, V3d c, V3d d, V3d v1, V3d v2, V3d norm, boolean fixTheta) calculates angle of a to plane bcd, returning a value > pi/2 in highly distorted trigonal pyramidal situations- Parameters:
a
-b
-c
-d
-v1
-v2
-norm
-fixTheta
-- Returns:
- Wilson angle
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getTorsionAngleRadians
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restorativeForceAndDistance
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restorativeForceAndAngleRadians
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restorativeForceAndOutOfPlaneAngleRadians
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restorativeForceAndTorsionAngleRadians
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