Uses of Class
org.openscience.cdk.math.Vector

Packages that use Vector

Package	Description
org.openscience.cdk.math
org.openscience.cdk.math.qm

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 space
static Vector	Vector.EY	Unary vector in 3 dimensional space
static Vector	Vector.EZ	Unary vector in 3 dimensional space
static Vector	Vector.NULLVECTOR	Null vector in 3 dimensional space

Methods in org.openscience.cdk.math that return Vector

Modifier and Type	Method	Description
Vector	Vector.add(Vector b)	Addition from two vectors
Vector	Vector.cross(Vector b)	Cross product, only well definited in R^3
Vector	Vector.duplicate()	Copy a vector
static 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 double
Vector	Vector.negate()	Negates this vector
Vector	Vector.normalize()	Normalize this vector
Vector	Vector.sub(Vector b)	Subtraktion from two vectors

Methods in org.openscience.cdk.math with parameters of type Vector

Modifier and Type	Method	Description
Vector	Vector.add(Vector b)	Addition from two vectors
Vector	Vector.cross(Vector b)	Cross product, only well definited in R^3
double	Vector.dot(Vector b)	Multiplikation from two vectors
static 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 vectors

Constructors 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 orbitals
Vector	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 phi
Vector	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 orbital

Methods 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).