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add test for create_atoms()

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Axel Kohlmeyer
2021-10-26 12:11:28 -04:00
parent 71a24580b8
commit f783958e39
1 changed files with 39 additions and 2 deletions
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41
unittest/python/python-commands.py
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@ -1,6 +1,6 @@
import sys,os,unittest
from lammps import lammps, LMP_VAR_ATOM, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR
import sys,os,unittest,ctypes
from lammps import lammps, LMP_VAR_ATOM, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, LAMMPS_DOUBLE_2D, LAMMPS_AUTODETECT
has_manybody=False
try:
@ -494,6 +494,43 @@ create_atoms 1 single &
self.assertEqual(self.lmp.extract_global("sublo_lambda"), [0.0, 0.0, 0.0])
self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0])
def test_create_atoms(self):
self.lmp.command("boundary f p m")
self.lmp.command("region box block 0 10 0 10 0 10")
self.lmp.command("create_box 2 box")
# second atom is outside the box -> dropped
self.lmp.create_atoms(2, [1,2], [1,1], [1.0, 1.0, 3.0, 5.0, 8.0, 12.0])
self.assertEqual(self.lmp.get_natoms(),1)
# non-zero velocities
self.lmp.create_atoms(2, None, [2,2], [2.0, 2.0, 1.0, 3.0, 4.0, 6.0], v=[0.1, 0.2, 0.3, -0.1, -0.2, -0.3])
self.assertEqual(self.lmp.get_natoms(),3)
# first atom is dropped, extend shrinkwrapped box for second atom, third atoms is wrapped around PBC.
self.lmp.create_atoms(3, [5,8,10], [1,2,1], [-1.0, 1.0, 3.0, 5.0, 8.0, 12.0, 1.0, -1.0, 1.0], shrinkexceed=True)
self.assertEqual(self.lmp.get_natoms(),5)
# set image flags
self.lmp.create_atoms(1, None, [2], [5.0, 8.0, 1.0], image=[self.lmp.encode_image_flags(1,0,-1)])
self.assertEqual(self.lmp.get_natoms(),6)
tag = self.lmp.extract_atom("id")
typ = self.lmp.extract_atom("type")
pos = self.lmp.extract_atom("x",LAMMPS_DOUBLE_2D)
vel = self.lmp.extract_atom("v",LAMMPS_DOUBLE_2D)
img = self.lmp.extract_atom("image",LAMMPS_AUTODETECT)
# expected results: tag, type, x, v, image
result = [ [ 1, 1, [1.0, 1.0, 3.0], [ 0.0, 0.0, 0.0], [0, 0, 0]],\
[ 2, 2, [2.0, 2.0, 1.0], [ 0.1, 0.2, 0.3], [0, 0, 0]],\
[ 3, 2, [3.0, 4.0, 6.0], [-0.1, -0.2, -0.3], [0, 0, 0]],\
[ 8, 2, [5.0, 8.0, 12.0], [ 0.0, 0.0, 0.0], [0, 0, 0]],\
[10, 1, [1.0, 9.0, 1.0], [ 0.0, 0.0, 0.0], [0, 0, 0]],\
[11, 2, [5.0, 8.0, 1.0], [ 0.0, 0.0, 0.0], [1, 0, -1]] ]
for i in range(len(result)):
self.assertEqual(tag[i],result[i][0])
self.assertEqual(typ[i],result[i][1])
for j in range(3):
self.assertEqual(pos[i][0:3],result[i][2])
self.assertEqual(vel[i][0:3],result[i][3])
self.assertEqual(self.lmp.decode_image_flags(img[i]), result[i][4])
##############################
if __name__ == "__main__":
unittest.main()