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