mooonpy.programs.coarse_graining module
- mooonpy.programs.coarse_graining.add_center_atom(mol, ring_sizes=(5, 6, 7), method='centroid')[source]
Add a particle at the center of all rings defined by ring_sizes :param mol: molspace object :param ring_sizes: number of members in searched rings :param method: center particle location (‘centroid’ or ‘CoM’ - center of mass) :return:
- mooonpy.programs.coarse_graining.coarsen_by_rings(mol, ring_sizes=(5, 6, 7), depth=1, center_method='centroid', remove_old_atoms=True)[source]
- Parameters:
mol – molspace object
depth – depth of grid search to bond rings (1 is fused rings)
center_method – method for centering rings (‘centroid’ or ‘CoM’)
remove_old_atoms – remove starting atoms from molspace object, leaving only coarsened particles
- Returns:
molspace object with ring centers as particles