Class GeometryCalculator
- java.lang.Object
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- com.actelion.research.chem.io.pdb.converter.GeometryCalculator
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public class GeometryCalculator extends java.lang.Object
Utility class to perform 3D geometry calculations on molecules
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Constructor Summary
Constructors Constructor Description GeometryCalculator()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static double
getAngle(Coordinates c1, Coordinates c2, Coordinates c3)
static double
getAngle(StereoMolecule mol, int a1, int a2, int a3)
Gets the Angle between 3 atomsstatic Coordinates[]
getBounds(StereoMolecule molecule)
Gets the Bounds of a moleculestatic Coordinates
getCenterGravity(StereoMolecule mol)
Gets the center of Gravity of a moleculestatic Coordinates
getCoordinates(StereoMolecule mol, int atm)
static double
getDihedral(StereoMolecule mol, int a1, int a2, int a3, int a4)
Gets the Dihedral Angle between 4 atomsstatic void
translate(StereoMolecule molecule, Coordinates c)
Translate a Molecule
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Method Detail
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getCoordinates
public static final Coordinates getCoordinates(StereoMolecule mol, int atm)
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getAngle
public static final double getAngle(StereoMolecule mol, int a1, int a2, int a3)
Gets the Angle between 3 atoms- Parameters:
mol
-a1
-a2
-a3
-- Returns:
- the angle
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getAngle
public static final double getAngle(Coordinates c1, Coordinates c2, Coordinates c3)
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getDihedral
public static final double getDihedral(StereoMolecule mol, int a1, int a2, int a3, int a4)
Gets the Dihedral Angle between 4 atoms- Parameters:
mol
-a1
-a2
-a3
-a4
-- Returns:
- the angle
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getCenterGravity
public static final Coordinates getCenterGravity(StereoMolecule mol)
Gets the center of Gravity of a molecule- Parameters:
mol
-- Returns:
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getBounds
public static final Coordinates[] getBounds(StereoMolecule molecule)
Gets the Bounds of a molecule- Parameters:
molecule
-- Returns:
- an Array of Coordinares [lowerBounds, upperbounds]
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translate
public static final void translate(StereoMolecule molecule, Coordinates c)
Translate a Molecule- Parameters:
molecule
-c
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