예제 #1
0
 def test_fail_without_top(self):
     # This should fail
     try:
         visualize.traj(self.MD_trajectory_files, "unexisting_file", self.Y)
     except (OSError, IOError):
         pass
     # This should pass
     visualize.traj(self.MD_geoms, "unexisting_file", self.Y)
예제 #2
0
 def test_fail_on_FES(self):
     try:
         fake_4D_Ys = [np.hstack((iY, iY)) for iY in self.Ys]
         visualize.traj(self.MD_trajectories,
                        self.MD_topology,
                        fake_4D_Ys,
                        sharey_traj=True,
                        plot_FES=True,
                        proj_idxs=[0, 1, 2])
     except Exception as e:
         assert isinstance(e, NotImplementedError)
예제 #3
0
 def test_listify_inputs(self):
     visualize.traj(self.MD_trajectories[0], self.MD_topology, self.Ys[0])
예제 #4
0
 def test_simplest_inputs_memory_FES(self):
     visualize.traj(self.MD_trajectories,
                    self.MD_topology,
                    self.Ys,
                    plot_FES=True)
예제 #5
0
 def test_simplest_inputs_memory_just_one_row(self):
     visualize.traj(self.MD_trajectories,
                    self.MD_topology,
                    self.Ys,
                    traj_selection=0,
                    proj_idxs=0)
예제 #6
0
 def test_simplest_inputs_memory_and_proj_just_matrix(self):
     visualize.traj(self.MD_trajectories,
                    self.MD_topology,
                    self.Ys,
                    projection=self.tica.feature_TIC_correlation)
예제 #7
0
 def test_simplest_inputs_memory_and_proj(self):
     visualize.traj(self.MD_trajectories,
                    self.MD_topology,
                    self.Ys,
                    projection=self.tica)
예제 #8
0
 def test_simplest_inputs_disk(self):
     visualize.traj(self.MD_trajectory_files, self.MD_topology_file,
                    self.projected_files)
     visualize.traj(
         self.MD_trajectory_files, self.MD_topology_file,
         [ifile.replace('.npy', '.dat') for ifile in self.projected_files])
예제 #9
0
 def test_simplest_inputs_memory_stride(self):
     visualize.traj(self.MD_trajectories,
                    self.MD_topology,
                    self.Ys,
                    stride=2)
예제 #10
0
 def test_fail_on_FES(self):
     try:
         visualize.traj(self.MD_geoms, self.MD_top, self.Y, sharey_traj=True, plot_FES=True, proj_idxs=[0,1,2])
     except NotImplementedError:
         pass
예제 #11
0
 def test_plotting_params(self):
     visualize.traj(self.MD_geoms, self.MD_top, self.Y, sharey_traj=True)
예제 #12
0
 def test_listify_params(self):
     visualize.traj(self.MD_geoms, self.MD_top, self.Y, proj_idxs=1)
     visualize.traj(self.MD_geoms, self.MD_top, self.Y, active_traj=1)
예제 #13
0
 def test_listify_inputs(self):
     visualize.traj(self.MD_geoms[0], self.MD_top, self.Y[0])
예제 #14
0
 def test_listify_params(self):
     visualize.traj(self.MD_trajectories,
                    self.MD_topology,
                    self.Ys,
                    proj_idxs=1)
예제 #15
0
 def test_simplest_inputs_memory_small_max_frames(self):
     visualize.traj(self.MD_trajectories,
                    self.MD_topology,
                    self.Ys,
                    max_frames=3)
예제 #16
0
 def test_plotting_params(self):
     visualize.traj(self.MD_trajectories,
                    self.MD_topology,
                    self.Ys,
                    sharey_traj=True)
예제 #17
0
 def test_simplest_inputs_memory(self):
     visualize.traj(self.MD_geoms, self.MD_top, self.Y)