Logo Search packages:      
Sourcecode: cdk version File versions  Download package

Static Public Member Functions | Static Package Attributes

org::openscience::cdk::modeling::forcefield::ForceFieldTools Class Reference

Collaboration diagram for org::openscience::cdk::modeling::forcefield::ForceFieldTools:
Collaboration graph

List of all members.

Static Public Member Functions

static double angleBetweenTwoBonds (IAtom atomi, IAtom atomj, IAtom atomk)
static double angleBetweenTwoBondsFrom3xNCoordinates (GVector coords3d, int atomiPosition, int atomjPosition, int atomkPosition)
static IAtomContainer assignCoordinatesToMolecule (GVector moleculeCoords, IAtomContainer molecule)
static double distanceBetweenTwoAtomFromTwo3xNCoordinates (GVector atomsCoordinatesVector1, GVector atomsCoordinatesVector2, int atomNumM1, int atomNumM2)
static double distanceBetweenTwoAtoms (IAtom atom1, IAtom atom2)
static double distanceBetweenTwoAtomsFrom3xNCoordinates (GVector coords3d, int atom1Position, int atom2Position)
static double distanceBetweenTwoAtomsFromNCoordinates3d (Vector atoms3dCoordinates, int atomNum1, int atomNum2)
static GVector getCoordinates3xNVector (IAtomContainer molecule)
static Vector getPoint3dCoordinates (IAtomContainer molecule)
static double toDegrees (double angleRad)
static double torsionAngle (IAtom atomi, IAtom atomj, IAtom atomk, IAtom atoml)
static double torsionAngleFrom3xNCoordinates (GVector coords3d, int atomiPosition, int atomjPosition, int atomkPosition, int atomlPosition)

Static Package Attributes

static Point3d atom1Coordinates = new Point3d()
static Point3d atom2Coordinates = new Point3d()
static Point3d atomiCoordinates = new Point3d()
static Point3d atomjCoordinates = new Point3d()
static Point3d atomkCoordinates = new Point3d()
static Point3d atomlCoordinates = new Point3d()
static Vector3d v1 = null
static Vector3d v2 = null
static Vector3d xji = null
static Vector3d xjk = null
static Vector3d xlk = null

Detailed Description

To work with the coordinates of the molecule, like get the 3d coordinates of the atoms or calculate the distance between two atoms.

vlabarta .githash .created 2005-03-03

Definition at line 39 of file ForceFieldTools.java.

The documentation for this class was generated from the following file:

Generated by  Doxygen 1.6.0   Back to index