Package org.openscience.cdk.geometry
Class ZMatrixTools
- java.lang.Object
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- org.openscience.cdk.geometry.ZMatrixTools
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Constructor Summary
Constructors Constructor Description ZMatrixTools()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description 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.
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Method Detail
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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]
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