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add some unit tests for python wrapper of lammps_map_atom()

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Axel Kohlmeyer
2024-05-25 05:59:25 -04:00
parent 694faf3235
commit 8ea31bb5c8
1 changed files with 17 additions and 0 deletions
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17
unittest/python/python-commands.py
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@ -609,6 +609,10 @@ create_atoms 1 single &
self.lmp.command("special_bonds lj/coul 0.0 1.0 1.0")
self.assertEqual(self.lmp.extract_global("special_lj"), [1.0, 0.0, 1.0, 1.0])
self.assertEqual(self.lmp.extract_global("special_coul"), [1.0, 0.0, 1.0, 1.0])
self.assertEqual(self.lmp.extract_global("map_style"), 0)
self.assertEqual(self.lmp.extract_global("map_tag_max"), -1)
self.assertEqual(self.lmp.extract_global("sortfreq"), 1000)
self.assertEqual(self.lmp.extract_global("nextsort"), 0)
# set and initialize r-RESPA
self.lmp.command("run_style respa 3 5 2 pair 2 kspace 3")
@ -660,6 +664,19 @@ create_atoms 1 single &
self.assertEqual(vel[i][0:3],result[i][3])
self.assertEqual(self.lmp.decode_image_flags(img[i]), result[i][4])
def test_map_atom(self):
self.lmp.command('shell cd ' + os.environ['TEST_INPUT_DIR'])
self.lmp.command("newton on on")
self.lmp.file("in.fourmol")
self.lmp.command("run 4 post no")
sometags = [1, 10, 25, 29]
tags = self.lmp.extract_atom("id")
sametag = self.lmp.extract_global("sametag")
for mytag in sometags:
myidx = self.lmp.map_atom(mytag)
self.assertEqual(mytag, tags[myidx])
if sametag[myidx] < 0: continue
self.assertEqual(mytag, tags[sametag[myidx]])
##############################
if __name__ == "__main__":