def bilayer_lipid(): import matplotlib.pyplot as plt outfile = "/home/mho/Downloads/new-self-ass.h5" n_particles_per_frame, positions, types, ids = load_trajectory_to_npy( outfile, stride=10) config = readdyviewer.Configuration() t = readdy.Trajectory(outfile) config.colors[t.particle_types['Head']] = readdyviewer.Color( plt.cm.jet(0)[0], plt.cm.jet(0)[1], plt.cm.jet(0)[2]) config.radii[t.particle_types['Head']] = .7 config.colors[t.particle_types['Tail']] = readdyviewer.Color( plt.cm.jet(1.)[0], plt.cm.jet(1.)[1], plt.cm.jet(1.)[2]) config.radii[t.particle_types['Tail']] = .7 config.stride = 1 config.smoothing = 5 config.cutoff = 5 config.bond_radius = .02 config.wait = 3 config.draw_periodic = True config.set_box_size(25, 25, 25) readdyviewer.watch_npy(positions, types, ids, n_particles_per_frame, config) #
def more_topologies_sim(): trajfile = "/home/mho/Development/readdyviewer/tests/more_topologies_simulation.h5" n_particles_per_frame, positions, types, ids = load_trajectory_to_npy( trajfile) config = readdyviewer.Configuration() t = readdy.Trajectory(trajfile) entries = t.read() time, topology_records = t.read_observable_topologies() edges = [] for timestep, tops in enumerate(topology_records): current_edges = [] for top in tops: for e1, e2 in top.edges: ix1 = top.particles[e1] ix2 = top.particles[e2] current_edges.append((ix1, ix2)) p1 = entries[timestep][ix1] p2 = entries[timestep][ix2] assert p1.type == 'T' or p1.type == 'center T', "expected topology type but got {} -- {}".format( p1, p2) assert p2.type == 'T' or p2.type == 'center T', "expected topology type but got {} -- {}".format( p1, p2) edges.append(current_edges) config.colors[t.particle_types['center T']] = readdyviewer.Color( 153. / 255., 255. / 255., 0.) config.radii[t.particle_types['center T']] = .5 config.colors[t.particle_types['T']] = readdyviewer.Color( 255. / 255., 153. / 255., 0.) config.radii[t.particle_types['T']] = .5 config.clearcolor = readdyviewer.Color(155. / 255., 155. / 255., 155. / 255.) config.stride = 1 print(positions.shape) print("go!") readdyviewer.watch_npy(positions, types, ids, n_particles_per_frame, config, edges)
def to_numpy(self, name="", start=None, stop=None): from readdy.api.utils import load_trajectory_to_npy return load_trajectory_to_npy(self._filename, begin=start, end=stop, name=name)