plot_two_particle_states Namespace Reference

Functions
def	shifted_lennard_jones

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, "two_particle_plot.pdf")
	energy_min = inf
	energy_max = -inf
list	energies = []
list	r12s = []
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	energy = atoms.attrs["energy"]
tuple	diffs = abs(diff(energies) / diff(r12s))

Function Documentation

def plot_two_particle_states.shifted_lennard_jones	(		x,
			epsilon,
			sigma,
			a
	)

Definition at line 11 of file plot_two_particle_states.py.

def shifted_lennard_jones(x, epsilon, sigma, a):
    return 4 * epsilon * ((sigma / (a + x))**12 - (sigma/(a + x))**6)