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Include tests for gather_angles, gather_dihedrals & gather_impropers in python-numpy.py

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Evangelos Voyiatzis
2023-01-27 09:59:28 +02:00
committed by GitHub
parent 07566abc8f
commit 10ab0ffe19
1 changed files with 116 additions and 0 deletions
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116
unittest/python/python-numpy.py
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@ -260,6 +260,122 @@ class PythonNumpy(unittest.TestCase):
count += self.checkBond(bond, 5, 29, 27)
self.assertEqual(count,10)
@unittest.skipIf(not has_full,"Gather angles test")
def testGatherAngle_newton_on(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 0 post no")
angles = self.lmp.numpy.gather_angles()
self.assertEqual(len(angles),30)
count = 0
for angle in angles:
count += self.checkAngle(angle, 4, 2, 1, 3)
count += self.checkAngle(angle, 4, 1, 3, 6)
count += self.checkAngle(angle, 2, 4, 3, 6)
count += self.checkAngle(angle, 3, 7, 6, 8)
count += self.checkAngle(angle, 3, 8, 10, 16)
count += self.checkAngle(angle, 2, 8, 10, 11)
count += self.checkAngle(angle, 1, 12, 10, 16)
count += self.checkAngle(angle, 2, 10, 12, 14)
count += self.checkAngle(angle, 1, 19, 18, 20)
count += self.checkAngle(angle, 1, 28, 27, 29)
self.assertEqual(count,10)
@unittest.skipIf(not has_full,"Gather angles test")
def testGatherAngle_newton_off(self):
self.lmp.command('shell cd ' + os.environ['TEST_INPUT_DIR'])
self.lmp.command("newton off off")
self.lmp.file("in.fourmol")
self.lmp.command("run 0 post no")
angles = self.lmp.numpy.gather_angles()
self.assertEqual(len(angles),30)
count = 0
for angle in angles:
count += self.checkAngle(angle, 4, 2, 1, 3)
count += self.checkAngle(angle, 4, 1, 3, 6)
count += self.checkAngle(angle, 2, 4, 3, 6)
count += self.checkAngle(angle, 3, 7, 6, 8)
count += self.checkAngle(angle, 3, 8, 10, 16)
count += self.checkAngle(angle, 2, 8, 10, 11)
count += self.checkAngle(angle, 1, 12, 10, 16)
count += self.checkAngle(angle, 2, 10, 12, 14)
count += self.checkAngle(angle, 1, 19, 18, 20)
count += self.checkAngle(angle, 1, 28, 27, 29)
self.assertEqual(count,10)
@unittest.skipIf(not has_full,"Gather dihedrals test")
def testGatherDihedral_newton_on(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 0 post no")
dihedrals = self.lmp.numpy.gather_dihedrals()
self.assertEqual(len(dihedrals),31)
count = 0
for dihedral in dihedrals:
count += self.checkDihedral(dihedral, 2, 2, 1, 3, 6)
count += self.checkDihedral(dihedral, 3, 2, 1, 3, 5)
count += self.checkDihedral(dihedral, 1, 1, 3, 6, 7)
count += self.checkDihedral(dihedral, 5, 4, 3, 6, 7)
count += self.checkDihedral(dihedral, 4, 3, 6, 8, 9)
count += self.checkDihedral(dihedral, 2, 6, 8, 10, 16)
count += self.checkDihedral(dihedral, 5, 8, 10, 12, 13)
count += self.checkDihedral(dihedral, 1, 8, 10, 12, 14)
count += self.checkDihedral(dihedral, 2, 11, 10, 16, 17)
count += self.checkDihedral(dihedral, 5, 16, 10, 12, 14)
self.assertEqual(count,10)
@unittest.skipIf(not has_full,"Gather dihedrals test")
def testGatherDihedral_newton_off(self):
self.lmp.command('shell cd ' + os.environ['TEST_INPUT_DIR'])
self.lmp.command("newton off off")
self.lmp.file("in.fourmol")
self.lmp.command("run 0 post no")
dihedrals = self.lmp.numpy.gather_dihedrals()
self.assertEqual(len(dihedrals),31)
count = 0
for dihedral in dihedrals:
count += self.checkDihedral(dihedral, 2, 2, 1, 3, 6)
count += self.checkDihedral(dihedral, 3, 2, 1, 3, 5)
count += self.checkDihedral(dihedral, 1, 1, 3, 6, 7)
count += self.checkDihedral(dihedral, 5, 4, 3, 6, 7)
count += self.checkDihedral(dihedral, 4, 3, 6, 8, 9)
count += self.checkDihedral(dihedral, 2, 6, 8, 10, 16)
count += self.checkDihedral(dihedral, 5, 8, 10, 12, 13)
count += self.checkDihedral(dihedral, 1, 8, 10, 12, 14)
count += self.checkDihedral(dihedral, 2, 11, 10, 16, 17)
count += self.checkDihedral(dihedral, 5, 16, 10, 12, 14)
self.assertEqual(count,10)
@unittest.skipIf(not has_full,"Gather impropers test")
def testGatherImproper_newton_on(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 0 post no")
impropers = self.lmp.numpy.gather_impropers()
self.assertEqual(len(impropers),2)
count = 0
for improper in impropers:
count += self.checkImproper(improper, 1, 6, 3, 8, 7)
count += self.checkImproper(improper, 2, 8, 6, 10, 9)
self.assertEqual(count,2)
@unittest.skipIf(not has_full,"Gather impropers test")
def testGatherImproper_newton_off(self):
self.lmp.command('shell cd ' + os.environ['TEST_INPUT_DIR'])
self.lmp.command("newton off off")
self.lmp.file("in.fourmol")
self.lmp.command("run 0 post no")
impropers = self.lmp.numpy.gather_impropers()
self.assertEqual(len(impropers),2)
count = 0
for improper in impropers:
count += self.checkImproper(improper, 1, 6, 3, 8, 7)
count += self.checkImproper(improper, 2, 8, 6, 10, 9)
self.assertEqual(count,2)
def testNeighborListSimple(self):
self.lmp.commands_string("""
units lj