Uses of Class
org.openscience.cdk.math.Vector
Packages that use Vector
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Uses of Vector in org.openscience.cdk.math
Fields in org.openscience.cdk.math declared as VectorModifier and TypeFieldDescriptionstatic final Vector
Vector.EX
Unary vector in 3 dimensional spacestatic final Vector
Vector.EY
Unary vector in 3 dimensional spacestatic final Vector
Vector.EZ
Unary vector in 3 dimensional spacestatic final Vector
Vector.NULLVECTOR
Null vector in 3 dimensional spaceMethods in org.openscience.cdk.math that return VectorModifier and TypeMethodDescriptionAddition from two vectorsCross product, only well definited in R^3Vector.duplicate()
Copy a vectorstatic Vector
Matrix.elimination
(Matrix matrix, Vector vector) Solves a linear equation system with Gauss elimination.Return the function value The rows of the matrix x are the Parameters like x,y,z and the columns are the values which must calculated.Matrix.getVectorFromColumn
(int index) Creates a Vector with the content of a column from this Matrix.Matrix.getVectorFromDiagonal()
Creates a Vector with the content of the diagonal elements from this Matrix.Matrix.getVectorFromRow
(int index) Creates a Vector with the content of a row from this Matrix.Multiplies a Vector with this Matrix.Vector.mul
(double b) Multiplikation from a vectors with an doubleVector.negate()
Negates this vectorVector.normalize()
Normalize this vectorSubtraktion from two vectorsMethods in org.openscience.cdk.math with parameters of type VectorModifier and TypeMethodDescriptionAddition from two vectorsCross product, only well definited in R^3double
Multiplikation from two vectorsstatic Vector
Matrix.elimination
(Matrix matrix, Vector vector) Solves a linear equation system with Gauss elimination.Multiplies a Vector with this Matrix.Subtraktion from two vectorsConstructors in org.openscience.cdk.math with parameters of type VectorModifierConstructorDescriptionQuaternion
(Vector axis, double angle) Generate a quaternion from a rotation axis and an angle -
Uses of Vector in org.openscience.cdk.math.qm
Methods in org.openscience.cdk.math.qm that return VectorModifier and TypeMethodDescriptionClosedShellJob.getEnergies()
OneElectronJob.getEnergies()
Returns the energies of the orbitalsGaussiansBasis.getPosition
(int index) Gets the position of a base.AngularMomentum.getSpinVector
(double theta, double phi) Calculates a spin vector by a direction specified by theta and phiCalculates the function values.Calculates the function values.Get the function value of a orbitalMethods in org.openscience.cdk.math.qm with parameters of type VectorModifier and TypeMethodDescriptiondouble
GaussiansBasis.calcD
(double normi, double normj, double alphai, double alphaj, Vector ri, Vector rj) double
Calculates the core potential.protected void
Set up basis with gauss funktions f(x,y,z) = (x-rx)^nx * (y-ry)^ny * (z-rz)^nz * exp(-alpha*(r-ri)^2).Constructors in org.openscience.cdk.math.qm with parameters of type VectorModifierConstructorDescriptionGaussiansBasis
(int[] nx, int[] ny, int[] nz, double[] alpha, Vector[] r, IAtom[] atoms) Set up basis with gauss funktions f(x,y,z) = (x-rx)^nx * (y-ry)^ny * (z-rz)^nz * exp(-alpha*(r-ri)^2).