Class Angle
- java.lang.Object
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- com.actelion.research.chem.forcefield.mmff.type.Angle
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public final class Angle extends java.lang.Object
The angle type class provides static functions for getting angle and stretch bend MMFF type.
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Constructor Summary
Constructors Constructor Description Angle()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static int
getStbnType(Tables table, MMFFMolecule mol, int a1, int a2, int a3)
Given three atoms which form an angle, returns the MMFF stretch-bend type of the angle.static int
getType(Tables table, MMFFMolecule mol, int a1, int a2, int a3)
Gets the angle type of an angle bend.static boolean
inRingOfSize(MMFFMolecule mol, int a1, int a2, int a3, int size)
Checks if an angle is in a ring of given size.
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Method Detail
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inRingOfSize
public static boolean inRingOfSize(MMFFMolecule mol, int a1, int a2, int a3, int size)
Checks if an angle is in a ring of given size. Will also check that the atoms form an angle.- Parameters:
mol
- The molecule that the angle is in.a1
- Atom 1 of the angle.a2
- Atom 2 of the angle.a3
- Atom 3 of the angle.size
- The size of ring to check for.- Returns:
- True if the angle is in the given size, false otherwise.
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getType
public static int getType(Tables table, MMFFMolecule mol, int a1, int a2, int a3)
Gets the angle type of an angle bend. The possible return types are as follows: 0: The angle i-j-k is a "normal" bond angle. 1: Either bond i-j or bond j-k has a bond type of 1. 2: Bonds i-j and j-k each have bond types of 1; The sum is 2. 3: The angle occurs in a three member ring. 4: The angle occurs in a four member ring. 5: The angle is in a three member ring and the sum of the bond types is 1. 6: The angle is in a three member ring and the sum of the bond types is 2. 7: The angle is in a four member ring and the sum of the bond types is 1. 8: The angle is in a four member ring and the sum of the bond types is 2.
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getStbnType
public static int getStbnType(Tables table, MMFFMolecule mol, int a1, int a2, int a3)
Given three atoms which form an angle, returns the MMFF stretch-bend type of the angle.- Parameters:
mol
- The molecule containing the atoms.a1
- Atom 1 (atom i).a2
- Atom 2, the central atom (atom j).a3
- Atom 3 (atom k).- Returns:
- The stretch-bend type.
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