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import sys,os,unittest
from lammps import lammps
has_full=False
try:
machine=None
if 'LAMMPS_MACHINE_NAME' in os.environ:
machine=os.environ['LAMMPS_MACHINE_NAME']
lmp=lammps(name=machine)
has_full = lmp.has_style("atom","full")
lmp.close()
except:
pass
class PythonGather(unittest.TestCase):
def setUp(self):
machine=None
if 'LAMMPS_MACHINE_NAME' in os.environ:
machine=os.environ['LAMMPS_MACHINE_NAME']
self.lmp=lammps(name=machine,
cmdargs=['-nocite',
'-log','none',
'-echo','screen'])
self.lmp.command('shell cd ' + os.environ['TEST_INPUT_DIR'])
# clean up temporary files
def tearDown(self):
self.lmp.close()
# bond data comparison
def checkBond(self, vals, btype, batom1, batom2):
if ((vals[1] == batom1 and vals[2] == batom2)
or (vals[1] == batom2 and vals[2] == batom1)):
self.assertEqual(vals[0], btype)
return 1
else:
return 0
##############################
@unittest.skipIf(not has_full, "Gather_bonds test")
def testGatherBond_newton_on(self):
"""Test gather_bonds() with newton on"""
self.lmp.command("newton on on")
self.lmp.file("in.fourmol")
self.lmp.command("run 0 post no")
nbonds, bonds = self.lmp.gather_bonds()
self.assertEqual(nbonds, 24)
self.assertEqual(len(bonds), 3*24)
count = 0;
for i in range(0,nbonds):
count += self.checkBond(bonds[3*i:3*i+3], 5, 1, 2)
count += self.checkBond(bonds[3*i:3*i+3], 3, 1, 3)
count += self.checkBond(bonds[3*i:3*i+3], 2, 3, 4)
count += self.checkBond(bonds[3*i:3*i+3], 2, 3, 5)
count += self.checkBond(bonds[3*i:3*i+3], 1, 6, 3)
count += self.checkBond(bonds[3*i:3*i+3], 3, 6, 8)
count += self.checkBond(bonds[3*i:3*i+3], 4, 6, 7)
count += self.checkBond(bonds[3*i:3*i+3], 5, 8, 9)
count += self.checkBond(bonds[3*i:3*i+3], 5, 27, 28)
count += self.checkBond(bonds[3*i:3*i+3], 5, 29, 27)
self.assertEqual(count,10)
@unittest.skipIf(not has_full, "Gather_bonds test")
def testGatherBond_newton_off(self):
"""Test gather_bonds() with newton off"""
self.lmp.command("newton off off")
self.lmp.file("in.fourmol")
self.lmp.command("run 0 post no")
nbonds, bonds = self.lmp.gather_bonds()
self.assertEqual(nbonds, 24)
self.assertEqual(len(bonds), 3*24)
count = 0;
for i in range(0,nbonds):
count += self.checkBond(bonds[3*i:3*i+3], 5, 1, 2)
count += self.checkBond(bonds[3*i:3*i+3], 3, 1, 3)
count += self.checkBond(bonds[3*i:3*i+3], 2, 3, 4)
count += self.checkBond(bonds[3*i:3*i+3], 2, 3, 5)
count += self.checkBond(bonds[3*i:3*i+3], 1, 3, 6)
count += self.checkBond(bonds[3*i:3*i+3], 3, 6, 8)
count += self.checkBond(bonds[3*i:3*i+3], 4, 6, 7)
count += self.checkBond(bonds[3*i:3*i+3], 5, 8, 9)
count += self.checkBond(bonds[3*i:3*i+3], 5, 27, 28)
count += self.checkBond(bonds[3*i:3*i+3], 5, 27, 29)
self.assertEqual(count,10)
##############################
if __name__ == "__main__":
unittest.main()
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