plot_two_particle_states.py File Reference

Go to the source code of this file.

Namespaces
	plot_two_particle_states

Constant Groups
	plot_two_particle_states

Functions
def	plot_two_particle_states.shifted_lennard_jones

Variables
tuple	plot_two_particle_states.parser = ArgumentParser()
tuple	plot_two_particle_states.args = parser.parse_args()
tuple	plot_two_particle_states.output_dir = os.path.abspath("tmp")
	plot_two_particle_states.states_files = args.states_files
tuple	plot_two_particle_states.output_file = os.path.join(output_dir, "two_particle_plot.pdf")
	plot_two_particle_states.energy_min = inf
	plot_two_particle_states.energy_max = -inf
list	plot_two_particle_states.energies = []
list	plot_two_particle_states.r12s = []
tuple	plot_two_particle_states.f = h5py.File(statesFile, "r")
tuple	plot_two_particle_states.atomsMeta = f.get("atomMeta")
list	plot_two_particle_states.energyOffset = atomsMeta.attrs["energyOffset"]
tuple	plot_two_particle_states.states = f.get("/states")
tuple	plot_two_particle_states.atoms = states.get(stateName)
list	plot_two_particle_states.r12 = atoms.attrs["r12"]
list	plot_two_particle_states.energy = atoms.attrs["energy"]
tuple	plot_two_particle_states.diffs = abs(diff(energies) / diff(r12s))