Uses of Class
org.openscience.cdk.math.Matrix
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Packages that use Matrix Package Description org.openscience.cdk.math org.openscience.cdk.math.qm -
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Uses of Matrix in org.openscience.cdk.math
Methods in org.openscience.cdk.math that return Matrix Modifier and Type Method Description Matrix
Matrix. add(Matrix b)
Adds two matrices.Matrix
Matrix. diagonalize(int maxNumRot)
Diagonalize this matrix with the Jacobi algorithm.Matrix
Matrix. duplicate()
Copies a matrix.Matrix
Matrix. mul(double a)
Multiplies a scalar with this Matrix.Matrix
Matrix. mul(Matrix b)
Multiplies this Matrix with another one.Matrix
Matrix. normalize(Matrix S)
Normalizes the vectors of this matrix.Matrix
Matrix. orthonormalize(Matrix S)
Orthonormalize the vectors of this matrix by Gram-Schmidt.Matrix
Matrix. similar(Matrix U)
Similar transformation Ut * M * UMatrix
Matrix. sub(Matrix b)
Subtracts from two matrices.Matrix
Quaternion. toRotationMatrix()
Matrix
Matrix. transpose()
Transposes a matrix.Methods in org.openscience.cdk.math with parameters of type Matrix Modifier and Type Method Description Matrix
Matrix. add(Matrix b)
Adds two matrices.static Vector
Matrix. elimination(Matrix matrix, Vector vector)
Solves a linear equation system with Gauss elimination.static Quaternion
Quaternion. fromRotationMatrix(Matrix m)
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.Matrix
Matrix. mul(Matrix b)
Multiplies this Matrix with another one.Matrix
Matrix. normalize(Matrix S)
Normalizes the vectors of this matrix.Matrix
Matrix. orthonormalize(Matrix S)
Orthonormalize the vectors of this matrix by Gram-Schmidt.Matrix
Matrix. similar(Matrix U)
Similar transformation Ut * M * UMatrix
Matrix. sub(Matrix b)
Subtracts from two matrices.Constructors in org.openscience.cdk.math with parameters of type Matrix Constructor Description IMatrix(Matrix m)
Creates a complex copy of a matrix -
Uses of Matrix in org.openscience.cdk.math.qm
Methods in org.openscience.cdk.math.qm that return Matrix Modifier and Type Method Description Matrix
Orbitals. getCoefficients()
Get the coefficient matrixMatrix
AngularMomentum. getIminus()
Calculates the I- operatorMatrix
AngularMomentum. getIplus()
Calculates the I+ operatorMethods in org.openscience.cdk.math.qm with parameters of type Matrix Modifier and Type Method Description 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 orbitalvoid
Orbitals. setCoefficients(Matrix C)
Set a coefficient matrixConstructors in org.openscience.cdk.math.qm with parameters of type Matrix Constructor Description Orbitals(IBasis basis, Matrix C)
Constructs orbitals with a specified base set and a coefficient matrix
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