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Simplify Python examples to use numpy.extract_atom

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This commit is contained in:
Richard Berger
2020-09-17 16:51:46 -04:00
parent ab6b69d6bd
commit be72ce2534
2 changed files with 34 additions and 37 deletions
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17
examples/python/in.fix_python_invoke_neighlist
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@ -20,7 +20,7 @@ neigh_modify every 20 delay 0 check no
python post_force_callback here """
from __future__ import print_function
from lammps import lammps, LAMMPS_INT
from lammps import lammps
def post_force_callback(lmp, v):
try:
@ -35,14 +35,13 @@ def post_force_callback(lmp, v):
#mylist = L.get_neighlist(0)
mylist = L.find_pair_neighlist("lj/cut", request=0)
print(pid_prefix, mylist)
nlocal = L.extract_global("nlocal", LAMMPS_INT)
nghost = L.extract_global("nghost", LAMMPS_INT)
ntypes = L.extract_global("ntypes", LAMMPS_INT)
mass = L.numpy.extract_atom_darray("mass", ntypes+1)
atype = L.numpy.extract_atom_iarray("type", nlocal+nghost)
x = L.numpy.extract_atom_darray("x", nlocal+nghost, dim=3)
v = L.numpy.extract_atom_darray("v", nlocal+nghost, dim=3)
f = L.numpy.extract_atom_darray("f", nlocal+nghost, dim=3)
nlocal = L.extract_global("nlocal")
nghost = L.extract_global("nghost")
mass = L.numpy.extract_atom("mass")
atype = L.numpy.extract_atom("type", nelem=nlocal+nghost)
x = L.numpy.extract_atom("x", nelem=nlocal+nghost, dim=3)
v = L.numpy.extract_atom("v", nelem=nlocal+nghost, dim=3)
f = L.numpy.extract_atom("f", nelem=nlocal+nghost, dim=3)
for iatom, numneigh, neighs in mylist:
print(pid_prefix, "- {}".format(iatom), x[iatom], v[iatom], f[iatom], " : ", numneigh, "Neighbors")