Uses of Class
org.openscience.cdk.math.Vector
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Packages that use Vector Package Description org.openscience.cdk.math org.openscience.cdk.math.qm -
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Uses of Vector in org.openscience.cdk.math
Fields in org.openscience.cdk.math declared as Vector Modifier and Type Field Description static Vector
Vector. EX
Unary vector in 3 dimensional spacestatic Vector
Vector. EY
Unary vector in 3 dimensional spacestatic Vector
Vector. EZ
Unary vector in 3 dimensional spacestatic Vector
Vector. NULLVECTOR
Null vector in 3 dimensional spaceMethods in org.openscience.cdk.math that return Vector Modifier and Type Method Description Vector
Vector. add(Vector b)
Addition from two vectorsVector
Vector. cross(Vector b)
Cross product, only well definited in R^3Vector
Vector. duplicate()
Copy a vectorstatic Vector
Matrix. elimination(Matrix matrix, Vector vector)
Solves a linear equation system with Gauss elimination.Vector
IFunction. getValues(Matrix x)
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.Vector
Matrix. getVectorFromColumn(int index)
Creates a Vector with the content of a column from this Matrix.Vector
Matrix. getVectorFromDiagonal()
Creates a Vector with the content of the diagonal elements from this Matrix.Vector
Matrix. getVectorFromRow(int index)
Creates a Vector with the content of a row from this Matrix.Vector
Matrix. mul(Vector a)
Multiplies a Vector with this Matrix.Vector
Vector. mul(double b)
Multiplikation from a vectors with an doubleVector
Vector. negate()
Negates this vectorVector
Vector. normalize()
Normalize this vectorVector
Vector. sub(Vector b)
Subtraktion from two vectorsMethods in org.openscience.cdk.math with parameters of type Vector Modifier and Type Method Description Vector
Vector. add(Vector b)
Addition from two vectorsVector
Vector. cross(Vector b)
Cross product, only well definited in R^3double
Vector. dot(Vector b)
Multiplikation from two vectorsstatic Vector
Matrix. elimination(Matrix matrix, Vector vector)
Solves a linear equation system with Gauss elimination.Vector
Matrix. mul(Vector a)
Multiplies a Vector with this Matrix.Vector
Vector. sub(Vector b)
Subtraktion from two vectorsConstructors in org.openscience.cdk.math with parameters of type Vector Constructor Description Quaternion(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 Vector Modifier and Type Method Description Vector
ClosedShellJob. getEnergies()
Vector
OneElectronJob. getEnergies()
Returns the energies of the orbitalsVector
GaussiansBasis. getPosition(int index)
Gets the position of a base.Vector
AngularMomentum. getSpinVector(double theta, double phi)
Calculates a spin vector by a direction specified by theta and phiVector
FourierGridBasis. getValues(int index, Matrix m)
Vector
GaussiansBasis. getValues(int index, Matrix m)
Calculates the function values.Vector
IBasis. getValues(int index, Matrix x)
Calculates the function values.Vector
Orbitals. getValues(int index, Matrix m)
Get the function value of a orbitalMethods in org.openscience.cdk.math.qm with parameters of type Vector Modifier and Type Method Description double
GaussiansBasis. calcD(double normi, double normj, double alphai, double alphaj, Vector ri, Vector rj)
double
GaussiansBasis. calcV(int i, int j, Vector rN, double Z)
Calculates the core potential.protected void
GaussiansBasis. setBasis(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).Constructors in org.openscience.cdk.math.qm with parameters of type Vector Constructor Description GaussiansBasis(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).
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