Add numpy variants of extract_variable tests
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@ -1,5 +1,7 @@
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import sys,os,unittest
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import sys,os,unittest
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from lammps import lammps, LAMMPS_INT, LMP_STYLE_GLOBAL, LMP_STYLE_LOCAL, LMP_STYLE_ATOM, LMP_TYPE_VECTOR, LMP_TYPE_SCALAR, LMP_TYPE_ARRAY
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from lammps import lammps, LAMMPS_INT, LMP_STYLE_GLOBAL, LMP_STYLE_LOCAL, \
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LMP_STYLE_ATOM, LMP_TYPE_VECTOR, LMP_TYPE_SCALAR, LMP_TYPE_ARRAY, \
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LMP_VAR_ATOM
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from ctypes import c_void_p
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from ctypes import c_void_p
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try:
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try:
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@ -178,5 +180,36 @@ class PythonNumpy(unittest.TestCase):
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self.assertIn(1, neighbors_i)
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self.assertIn(1, neighbors_i)
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self.assertNotIn(0, neighbors_j)
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self.assertNotIn(0, neighbors_j)
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def test_extract_variable_equalstyle(self):
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self.lmp.command("variable a equal 100")
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a = self.lmp.numpy.extract_variable("a")
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self.assertEqual(a, 100)
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self.lmp.command("variable a equal 3.14")
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a = self.lmp.numpy.extract_variable("a")
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self.assertEqual(a, 3.14)
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def test_extract_variable_atomstyle(self):
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self.lmp.command("units lj")
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self.lmp.command("atom_style atomic")
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self.lmp.command("atom_modify map array")
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self.lmp.command("boundary f f f")
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self.lmp.command("region box block 0 2 0 2 0 2")
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self.lmp.command("create_box 1 box")
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x = [
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1.0, 1.0, 1.0,
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1.0, 1.0, 1.5
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]
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types = [1, 1]
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self.assertEqual(self.lmp.create_atoms(2, id=None, type=types, x=x), 2)
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self.lmp.command("variable a atom x*x+y*y+z*z")
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a = self.lmp.numpy.extract_variable("a", "all", LMP_VAR_ATOM)
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self.assertIs(type(a), numpy.ndarray)
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self.assertEqual(a[0], x[0]*x[0]+x[1]*x[1]+x[2]*x[2])
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self.assertEqual(a[1], x[3]*x[3]+x[4]*x[4]+x[5]*x[5])
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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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