Dear Ovito members,
I am contacting you because I want to combine Python and Ovito to do Voronoi analysis on a configuration of 5000 polydisperse particles closed in a cubic simulation box with periodic boundary conditions. In particular, I would like to compute the Cavity Radius. However, I need help finding out how. At the moment, I am doing the following:
def assign_particle_radii(frame, data): atom_types = data.particles_.particle_types_ atom_types.type_by_id_(1).radius = 0.42 atom_types.type_by_id_(2).radius = 0.475 atom_types.type_by_id_(3).radius = 0.50 atom_types.type_by_id_(4).radius = 0.56 pipeline = import_file(input) celldata = pipeline.compute() pipeline.source.data.cell_.pbc = (True,True,True) pipeline.modifiers.append(assign_particle_radii) voro = VoronoiAnalysisModifier( compute_indices = True, use_radii = True, edge_threshold = 0.1, ) pipeline.modifiers.append(voro) data = pipeline.compute() voro_volume = data.particles['Atomic Volume'] voro_cavity = data.particles['Cavity Radius']
However, it seems that ‘Cavity Radius’ is not contained in data.particles. Could you indicate or provide me with information about what I should introduce in data.particles to compute the cavity radius?
Thank you so much in advance for your time.