def setUp(self):
system = espressopp.System()
system.bc = espressopp.bc.OrthorhombicBC(system.rng, (10, 10, 10))
system.rng = espressopp.esutil.RNG(54321)
system.skin = 0.3
system.comm = MPI.COMM_WORLD
self.system = system
system.storage = espressopp.storage.DomainDecomposition(system)
particle_lists = [
(1, espressopp.Real3D(0, 1, 2), espressopp.Real3D(0, 0, 0)),
(2, espressopp.Real3D(0, 1, 2), espressopp.Real3D(0, 0, 0)),
(3, espressopp.Real3D(0, 1, 2), espressopp.Real3D(0, 0, 0)),
(4, espressopp.Real3D(0, 1, 2), espressopp.Real3D(0, 0, 0)),
(5, espressopp.Real3D(0, 1, 2), espressopp.Real3D(0, 0, 0))
]
self.thermo_group_pids = [1, 2, 3]
self.non_thermo_group_pids = [4, 5]
system.storage.addParticles(particle_lists, 'id', 'pos', 'v')
self.thermo_group = espressopp.ParticleGroup(system.storage)
for p in self.thermo_group_pids:
self.thermo_group.add(p)
self.integrator = espressopp.integrator.VelocityVerlet(system)
self.integrator.dt = 0.001
def test_cap_force_array_group(self):
# set up normal domain decomposition
nodeGrid = espressopp.tools.decomp.nodeGrid(
espressopp.MPI.COMM_WORLD.size)
cellGrid = espressopp.tools.decomp.cellGrid(self.box, nodeGrid, 1.5,
0.3)
self.system.storage = espressopp.storage.DomainDecomposition(
self.system, nodeGrid, cellGrid)
# add some particles (normal, coarse-grained particles only)
particle_list = [
(1, 0, 0, espressopp.Real3D(4.95, 5.0, 5.0), 1.0, 0, 1.),
(2, 0, 0, espressopp.Real3D(5.05, 5.0, 5.0), 1.0, 0, 1.),
]
self.system.storage.addParticles(particle_list, 'id', 'type', 'q',
'pos', 'mass', 'adrat', 'radius')
self.system.storage.decompose()
# integrator
integrator = espressopp.integrator.VelocityVerlet(self.system)
integrator.dt = 0.005
# Lennard-Jones with Verlet list
rc_lj = pow(2.0, 1.0 / 6.0)
vl = espressopp.VerletList(self.system, cutoff=rc_lj)
potLJ = espressopp.interaction.LennardJones(epsilon=1.,
sigma=1.,
cutoff=rc_lj,
shift=0)
interLJ = espressopp.interaction.VerletListLennardJones(vl)
interLJ.setPotential(type1=0, type2=0, potential=potLJ)
self.system.addInteraction(interLJ)
# create a ParticleGroup instance
particle_group = espressopp.ParticleGroup(self.system.storage)
particle_group.add(1)
# create a CapForce instance
capforce = espressopp.integrator.CapForce(
self.system, espressopp.Real3D(1.0, 1.0, 1.0), particle_group)
integrator.addExtension(capforce)
# run 1 step
integrator.run(1)
particle1 = self.system.storage.getParticle(1)
particle2 = self.system.storage.getParticle(2)
print(particle1.f, particle2.f)
# run checks
self.assertTrue(
math.fabs(particle1.f[0]) == 1.0,
"The force of particle 1 is not capped.")
self.assertTrue(
math.fabs(particle2.f[0]) > 1.0,
"The force of particle 2 is capped.")
# #
##############################################################################################
import espressopp
# create default Lennard Jones (WCA) system with 0 particles and cubic box (L=10)
system, integrator = espressopp.standard_system.LennardJones(
0, (10 * 1.12, 10 * 1.12, 10 * 1.12))
C_FIXED = 1
C_FREE = 0
# fix x,y and z coord axis
fixMask = espressopp.Int3D(C_FREE, C_FIXED, C_FREE)
# create a particel group that will contain the fixed particles
fixedWall = espressopp.ParticleGroup(system.storage)
# add a particle wall
pid = 1
for k in range(10):
for l in range(10):
system.storage.addParticle(pid,
espressopp.Real3D(k * 1.12, 5, l * 1.12))
fixedWall.add(pid)
pid += 1
# add also one free particle
system.storage.addParticle(0, espressopp.Real3D(5.8, 9, 5.5))
system.storage.modifyParticle(0, 'v', espressopp.Real3D(0, -0.1, 0))
# don't forget do decompose !
#add particles to the system
particles = []
property_list = ['id', 'pos']
for k in range(num_particles):
particles.append([k, espressopp.Real3D(2*Lx+x[k], y[k], z[k])])
# add particles in chunks of 1000 (this is faster than doing it one by one)
if k % 1000 == 0:
system.storage.addParticles(particles, *property_list)
system.storage.decompose()
particles = []
system.storage.addParticles(particles, *property_list)
system.storage.decompose()
# specify particles that will be affected by external field
# if external field should be applied to all particles of the system set ef_particleGroup=None
ef_particleGroup = espressopp.ParticleGroup(system.storage)
for k in range(num_particles):
particles.append([k, espressopp.Real3D(x[k], y[k], z[k])])
if k%N>0 and k%N<N-1 :
ef_particleGroup.add(k)
# define external force
ext_force = espressopp.integrator.ExtForce(system, espressopp.Real3D(1,0,0), ef_particleGroup)
# add external force to the integrator
integrator.addExtension(ext_force)
sock = espressopp.tools.vmd.connect(system)
for i in range(1000):
# make 10 Velocity-Verlet integration steps
integrator.run(10)
