Count Bonds

Description

Add as atom data the atom's number of bonds.

Input Ports

structure_in MoleculeType Molecular structure data.

Parameters

Boundary behaviour radio buttons Set the criteria used to compute bonds for bondary atoms. Possible values are:
Use periodic boundaries
Count also bonds originating outside the unit cell.
Use only original bonds
Use only bonds defined for the input structure (the Bonds computation parameters are not visible).
H bonds toggle Enable computation of H bonds.
Greedy bonding toggle Ignore the maximum number of bonds for each atom.
Bonding Range Adjustment slider Percentage of variation of the maximum distance between atoms to form a bond.
H Bonding Range Adjustment slider Percentage of variation of the maximum distance between H and an atom to form a bond.
H Bond Max Distance slider Maximum lenght of an H bond.
H Bond Max Angle slider Maximum angle HXY (in X__H..Y where .. is the H bond) to form an H bond.

Output Ports

structure_out MoleculeType Molecular structure data with a new atom data added that represents the number of bonds of the atom.
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