Package chemaxon.marvin.alignment
Class DihedralRotator
- java.lang.Object
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- chemaxon.marvin.alignment.DihedralRotator
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@PublicAPI public class DihedralRotator extends Object
Rotates a dihedral in a 3D molecule
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Constructor Summary
Constructors Constructor Description DihedralRotator(Molecule m)
creates a rotator object
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description Molecule
rotateBy(double angle, int a1, int a2, int a3, int a4)
Rotates the selected dihedral by the defined angleMolecule
rotateTo(double angle, int a1, int a2, int a3, int a4)
Sets the dihedral defined by the atoms a1-a4 to the angle
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Constructor Detail
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DihedralRotator
public DihedralRotator(Molecule m)
creates a rotator object- Parameters:
m
- for this molecule
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Method Detail
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rotateTo
public Molecule rotateTo(double angle, int a1, int a2, int a3, int a4)
Sets the dihedral defined by the atoms a1-a4 to the angle- Parameters:
angle
- in radiana1
- atom index in the molecule starting from 0a2
- atom index in the molecule starting from 0a3
- atom index in the molecule starting from 0a4
- atom index in the molecule starting from 0- Returns:
- the molecule having the requested dihedral setted.
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rotateBy
public Molecule rotateBy(double angle, int a1, int a2, int a3, int a4)
Rotates the selected dihedral by the defined angle- Parameters:
angle
- in radiana1
- atom index in the molecule starting from 0a2
- atom index in the molecule starting from 0a3
- atom index in the molecule starting from 0a4
- atom index in the molecule starting from 0- Returns:
- the molecule having the requested dihedral setted.
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