Package | Description |
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org.openscience.cdk.math | |
org.openscience.cdk.math.qm |
Modifier and Type | Field and Description |
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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
|
Modifier and Type | Method and Description |
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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 |
Vector.mul(double b)
Multiplikation from a vectors with an double
|
Vector |
Matrix.mul(Vector a)
Multiplies a Vector with this Matrix.
|
Vector |
Vector.negate()
Negates this vector
|
Vector |
Vector.normalize()
Normalize this vector
|
Vector |
Vector.sub(Vector b)
Subtraktion from two vectors
|
Modifier and Type | Method and 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
|
Constructor and Description |
---|
Quaternion(Vector axis,
double angle)
Generate a quaternion from a rotation axis and an angle
|
Modifier and Type | Method and Description |
---|---|
Vector |
OneElectronJob.getEnergies()
Returns the energies of the orbitals
|
Vector |
ClosedShellJob.getEnergies() |
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 |
Orbitals.getValues(int index,
Matrix m)
Get the function value of a orbital
|
Vector |
IBasis.getValues(int index,
Matrix x)
Calculates the function values.
|
Vector |
GaussiansBasis.getValues(int index,
Matrix m)
Calculates the function values.
|
Vector |
FourierGridBasis.getValues(int index,
Matrix m) |
Modifier and Type | Method and 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).
|
Constructor and Description |
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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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