Include tests for gather_angles, gather_dihedrals & gather_impropers in python-scatter-gather.py
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Evangelos Voyiatzis
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@ -115,6 +115,128 @@ class PythonGather(unittest.TestCase):
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count += self.checkBond(bonds[3*i:3*i+3], 5, 27, 29)
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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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self.assertEqual(count,10)
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@unittest.skipIf(not has_full, "Gather_angles test")
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def testGatherAngle_newton_on(self):
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"""Test gather_angles() 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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nangles, angles = self.lmp.gather_angles()
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self.assertEqual(nangles, 30)
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self.assertEqual(len(angles), 120)
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count = 0;
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for i in range(0,nangles):
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count += self.checkAngle(angles[4*i:4*i+4], 4, 2, 1, 3)
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count += self.checkAngle(angles[4*i:4*i+4], 4, 1, 3, 6)
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count += self.checkAngle(angles[4*i:4*i+4], 2, 4, 3, 6)
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count += self.checkAngle(angles[4*i:4*i+4], 3, 7, 6, 8)
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count += self.checkAngle(angles[4*i:4*i+4], 3, 8, 10, 16)
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count += self.checkAngle(angles[4*i:4*i+4], 2, 8, 10, 11)
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count += self.checkAngle(angles[4*i:4*i+4], 1, 12, 10, 16)
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count += self.checkAngle(angles[4*i:4*i+4], 2, 10, 12, 14)
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count += self.checkAngle(angles[4*i:4*i+4], 1, 19, 18, 20)
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count += self.checkAngle(angles[4*i:4*i+4], 1, 28, 27, 29)
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self.assertEqual(count,10)
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@unittest.skipIf(not has_full, "Gather_angles test")
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def testGatherAngle_newton_off(self):
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"""Test gather_angles() 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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nangles, angles = self.lmp.gather_angles()
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self.assertEqual(nangles, 30)
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self.assertEqual(len(angles), 120)
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count = 0;
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for i in range(0,nangles):
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count += self.checkAngle(angles[4*i:4*i+4], 4, 2, 1, 3)
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count += self.checkAngle(angles[4*i:4*i+4], 4, 1, 3, 6)
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count += self.checkAngle(angles[4*i:4*i+4], 2, 4, 3, 6)
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count += self.checkAngle(angles[4*i:4*i+4], 3, 7, 6, 8)
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count += self.checkAngle(angles[4*i:4*i+4], 3, 8, 10, 16)
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count += self.checkAngle(angles[4*i:4*i+4], 2, 8, 10, 11)
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count += self.checkAngle(angles[4*i:4*i+4], 1, 12, 10, 16)
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count += self.checkAngle(angles[4*i:4*i+4], 2, 10, 12, 14)
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count += self.checkAngle(angles[4*i:4*i+4], 1, 19, 18, 20)
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count += self.checkAngle(angles[4*i:4*i+4], 1, 28, 27, 29)
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self.assertEqual(count,10)
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@unittest.skipIf(not has_full, "Gather_dihedrals test")
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def testGatherDihedral_newton_on(self):
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"""Test gather_dihedrals() 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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ndihedrals, dihedrals = self.lmp.gather_dihedrals()
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self.assertEqual(ndihedrals, 31)
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self.assertEqual(len(dihedrals), 155)
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count = 0;
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for i in range(0,ndihedrals):
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 2, 2, 1, 3, 6)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 3, 2, 1, 3, 5)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 1, 1, 3, 6, 7)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 5, 4, 3, 6, 7)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 4, 3, 6, 8, 9)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 2, 6, 8, 10, 16)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 5, 8, 10, 12, 13)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 1, 8, 10, 12, 14)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 2, 11, 10, 16, 17)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 5, 16, 10, 12, 14)
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self.assertEqual(count,10)
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@unittest.skipIf(not has_full, "Gather_dihedrals test")
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def testGatherDihedral_newton_off(self):
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"""Test gather_dihedrals() 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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ndihedrals, dihedrals = self.lmp.gather_dihedrals()
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self.assertEqual(ndihedrals, 31)
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self.assertEqual(len(dihedrals), 155)
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count = 0;
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for i in range(0,ndihedrals):
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 2, 2, 1, 3, 6)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 3, 2, 1, 3, 5)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 1, 1, 3, 6, 7)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 5, 4, 3, 6, 7)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 4, 3, 6, 8, 9)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 2, 6, 8, 10, 16)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 5, 8, 10, 12, 13)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 1, 8, 10, 12, 14)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 2, 11, 10, 16, 17)
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count += self.checkDihedral(dihedrals[5*i:5*i+5], 5, 16, 10, 12, 14)
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self.assertEqual(count,10)
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@unittest.skipIf(not has_full, "Gather_impropers test")
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def testGatherImproper_newton_on(self):
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"""Test gather_impropers() 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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nimpropers, impropers = self.lmp.gather_impropers()
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self.assertEqual(nimpropers, 2)
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self.assertEqual(len(impropers), 10)
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count = 0;
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for i in range(0,nimpropers):
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count += self.checkImproper(impropers[5*i:5*i+5], 1, 6, 3, 8, 7)
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count += self.checkImproper(impropers[5*i:5*i+5], 2, 8, 6, 10, 9)
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self.assertEqual(count,10)
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@unittest.skipIf(not has_full, "Gather_impropers test")
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def testGatherImproper_newton_off(self):
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"""Test gather_impropers() 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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nimpropers, impropers = self.lmp.gather_impropers()
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self.assertEqual(nimpropers, 2)
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self.assertEqual(len(impropers), 10)
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count = 0;
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for i in range(0,nimpropers):
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count += self.checkImproper(impropers[5*i:5*i+5], 1, 6, 3, 8, 7)
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count += self.checkImproper(impropers[5*i:5*i+5], 2, 8, 6, 10, 9)
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self.assertEqual(count,10)
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##############################
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##############################
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if __name__ == "__main__":
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if __name__ == "__main__":
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unittest.main()
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unittest.main()
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