Class Torsion
- java.lang.Object
-
- com.actelion.research.chem.forcefield.mmff.type.Torsion
-
public final class Torsion extends java.lang.Object
The torsion type class provides a static function for getting the torsion type of a torsion angle.
-
-
Constructor Summary
Constructors Constructor Description Torsion()
-
Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static int
getType(Tables table, MMFFMolecule mol, int a1, int a2, int a3, int a4)
Returns the torsion type of a torsion angle.static int
inRingOfSize(MMFFMolecule mol, int a1, int a2, int a3, int a4)
Checks and returns the minimum ring size that a torsion is contained in.
-
-
-
Method Detail
-
getType
public static int getType(Tables table, MMFFMolecule mol, int a1, int a2, int a3, int a4)
Returns the torsion type of a torsion angle.- Parameters:
mol
- The molecule that the atoms are in.a1
- Atom 1.a2
- Atom 2.a3
- Atom 3.a4
- Atom 4.- Returns:
- The torsion type (combined tortype and secondary tortype).
-
inRingOfSize
public static int inRingOfSize(MMFFMolecule mol, int a1, int a2, int a3, int a4)
Checks and returns the minimum ring size that a torsion is contained in. Only checks rings of size 4 and 5.- Parameters:
mol
- The molecule that the atoms are in.a1
- Atom 1.a2
- Atom 2.a3
- Atom 3.a4
- Atom 4.
-
-