Package org.openscience.cdk.geometry
Class ZMatrixTools
java.lang.Object
org.openscience.cdk.geometry.ZMatrixTools
A set of static utility classes for dealing with Z matrices.
- Source code:
- main
- Belongs to CDK module:
- io
- Keywords:
- Z-matrix
- Created on:
- 2004-02-09
-
Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionstatic javax.vecmath.Point3d[]
zmatrixToCartesian
(double[] distances, int[] first_atoms, double[] angles, int[] second_atoms, double[] dihedrals, int[] third_atoms) Takes the given Z Matrix coordinates and converts them to cartesian coordinates.
-
Constructor Details
-
ZMatrixTools
public ZMatrixTools()
-
-
Method Details
-
zmatrixToCartesian
public static javax.vecmath.Point3d[] zmatrixToCartesian(double[] distances, int[] first_atoms, double[] angles, int[] second_atoms, double[] dihedrals, int[] third_atoms) Takes the given Z Matrix coordinates and converts them to cartesian coordinates. The first Atom end up in the origin, the second on on the x axis, and the third one in the XY plane. The rest is added by applying the Zmatrix distances, angles and dihedrals. Angles are in degrees.- Parameters:
distances
- Array of distance variables of the Z matrixangles
- Array of angle variables of the Z matrixdihedrals
- Array of distance variables of the Z matrixfirst_atoms
- Array of atom ids of the first invoked atom in distance, angle and dihedralsecond_atoms
- Array of atom ids of the second invoked atom in angle and dihedralthird_atoms
- Array of atom ids of the third invoked atom in dihedral- Dictionary pointer(s):
- zmatrixCoordinatesIntoCartesianCoordinates in the Blue Obelisk Chemoinformatics Dictionary [blue-obelisk:zmatrixCoordinatesIntoCartesianCoordinates]
-