from interacticle import MoleculeCollection, LennardJones, Coulomb, Simulation

import interacticle.visualizer
from interacticle.visual import WireBox, MolecularLinks, VelocityHistogram, TemperaturePlot

from library import Water

setup = MoleculeCollection()

setup.potential(LennardJones(15.9992, 0.31776, 0.792324))
setup.potential(Coulomb(15.9992, -0.8450))
setup.potential(Coulomb( 1.0079,  0.4225))

for x in range(4):
    for y in range(4):
        for z in range(4):
            setup.add(Water, (0.2+0.7*x,0.2+0.7*y,0.2+0.7*z))

setup.domain_size = 5
setup.tau = 0.0001
setup.cutoff = 2.6

setup.max_lennard_jones = 500
setup.max_coulomb = 500

setup.statistics_step = 100
setup.neighborhood_step = 500

simulation = Simulation(setup, opengl = True)

histogram = VelocityHistogram(simulation, [1.1,0.5], [1,0.5])

interacticle.visualizer.simulate(setup, simulation, [ WireBox(setup.domain_size), MolecularLinks(simulation), histogram ], 100)