Variables
tuple	parser = ArgumentParser()

tuple	args = parser.parse_args()

tuple	output_dir = os.path.abspath("tmp")

	states_files = args.states_files

tuple	output_file = os.path.join(output_dir, "three_particle_plot")

dictionary	plots = {}

	energy_min = inf

	energy_max = -inf

tuple	f = h5py.File(statesFile, "r")

tuple	atomsMeta = f.get("atomMeta")

list	energyOffset = atomsMeta.attrs["energyOffset"]

tuple	states = f.get("/states")

tuple	atoms = states.get(stateName)

list	r12 = atoms.attrs["r12"]

list	r13 = atoms.attrs["r13"]

list	angle = atoms.attrs["angle"]

string	plot_name = "%.4f"

list	energy = atoms.attrs["energy"]

list	r12_min = atomsMeta.attrs["r12Min"]

list	r12_max = atomsMeta.attrs["r12Max"]

list	r13_min = atomsMeta.attrs["r13Min"]

list	r13_max = atomsMeta.attrs["r13Max"]

list	angle_min = atomsMeta.attrs["angleMin"]

list	angle_max = atomsMeta.attrs["angleMax"]

tuple	r12s = linspace(r12_min, r12_max, 20)

tuple	r13s = linspace(r13_min, r13_max, 20)

tuple	n_plots = len(plots)

tuple	n_plots_per_dim = int(sqrt(n_plots) + 1)

int	plot_counter = 1

	vmin = energy_min

tuple	vmax = energy_min+(energy_max - energy_min)

tuple	fig = figure(figsize=(10,10))

tuple	ax = fig.add_subplot(n_plots_per_dim, n_plots_per_dim, plot_counter)

list	values = plots[plot_name]

tuple	grid_energies = griddata(array(values["r12s_r13s"]), array(values["energies"]), (grid_r12s, grid_r13s), method="nearest")

tuple	img

Variable Documentation

list plot_three_particle_states.angle = atoms.attrs["angle"]

Definition at line 50 of file plot_three_particle_states.py.

list plot_three_particle_states.angle_max = atomsMeta.attrs["angleMax"]

Definition at line 63 of file plot_three_particle_states.py.

list plot_three_particle_states.angle_min = atomsMeta.attrs["angleMin"]

Definition at line 62 of file plot_three_particle_states.py.

tuple plot_three_particle_states.args = parser.parse_args()

Definition at line 12 of file plot_three_particle_states.py.

tuple plot_three_particle_states.atoms = states.get(stateName)

Definition at line 44 of file plot_three_particle_states.py.

tuple plot_three_particle_states.atomsMeta = f.get("atomMeta")

Definition at line 39 of file plot_three_particle_states.py.

tuple plot_three_particle_states.ax = fig.add_subplot(n_plots_per_dim, n_plots_per_dim, plot_counter)

Definition at line 90 of file plot_three_particle_states.py.

list plot_three_particle_states.energy = atoms.attrs["energy"]

Definition at line 52 of file plot_three_particle_states.py.

tuple plot_three_particle_states.energy_max = -inf

Definition at line 34 of file plot_three_particle_states.py.

tuple plot_three_particle_states.energy_min = inf

Definition at line 33 of file plot_three_particle_states.py.

list plot_three_particle_states.energyOffset = atomsMeta.attrs["energyOffset"]

Definition at line 40 of file plot_three_particle_states.py.

tuple plot_three_particle_states.f = h5py.File(statesFile, "r")

Definition at line 38 of file plot_three_particle_states.py.

tuple plot_three_particle_states.fig = figure(figsize=(10,10))

Definition at line 87 of file plot_three_particle_states.py.

tuple plot_three_particle_states.grid_energies = griddata(array(values["r12s_r13s"]), array(values["energies"]), (grid_r12s, grid_r13s), method="nearest")

Definition at line 95 of file plot_three_particle_states.py.

tuple plot_three_particle_states.img

Initial value:

 = imshow(grid_energies, origin="lower", vmin=vmin, vmax=vmax,
                  extent=[r12_min, r12_max, r13_min, r13_max], 
                          interpolation="nearest", 
                          aspect=(r12_max - r12_min) / (r13_max - r13_min))

Definition at line 97 of file plot_three_particle_states.py.

tuple plot_three_particle_states.n_plots = len(plots)

Definition at line 76 of file plot_three_particle_states.py.

tuple plot_three_particle_states.n_plots_per_dim = int(sqrt(n_plots) + 1)

Definition at line 77 of file plot_three_particle_states.py.

tuple plot_three_particle_states.output_dir = os.path.abspath("tmp")

Definition at line 13 of file plot_three_particle_states.py.

tuple plot_three_particle_states.output_file = os.path.join(output_dir, "three_particle_plot")

Definition at line 29 of file plot_three_particle_states.py.

tuple plot_three_particle_states.parser = ArgumentParser()

Definition at line 9 of file plot_three_particle_states.py.

int plot_three_particle_states.plot_counter = 1