Dice.find_bond¶

Dice.find_bond(cube_list, atom_type, distance)¶

Search for a bond in the given cubes. This function searches for atom-pairs that fulfill the distance requirements within the given cube and all 26 surrounding ones.

Parameters:

cube_listlist: List of cube indices to search in, use an empty list for all cubes
atom_typelist: List of two atom types
distancelist: Bounds of allowed distance [lower, upper]

Returns:

bond_listlist: Bond array containing lists of two atom ids