dpti/tests/test_hti_ff_spring.py at 0deff46375a6d2ea6faa3bfa59d0d8ea6cfa8c69 · deepmodeling/dpti · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
import textwrap
import unittest

from context import dpti


class TestHtiFfSpring(unittest.TestCase):
    def setUp(self):
        self.maxDiff = None

    def test_spring_not_var_spring(self):
        input = {"lamb": 0.075, "m_spring_k": [118.71], "var_spring": False}
        ret1 = textwrap.dedent(
            """\
        group           type_1 type 1
        fix             l_spring_1 type_1 spring/self 1.1871000000e+02
        fix_modify      l_spring_1 energy yes
        variable        l_spring equal f_l_spring_1
        """
        )
        ret2 = dpti.hti._ff_spring(**input)
        self.assertEqual(ret1, ret2)

    def test_spring_var_spring(self):
        input = {"lamb": 0.075, "m_spring_k": [118.71], "var_spring": True}
        ret1 = textwrap.dedent(
            """\
        group           type_1 type 1
        fix             l_spring_1 type_1 spring/self 1.0980675000e+02
        fix_modify      l_spring_1 energy yes
        variable        l_spring equal f_l_spring_1
        """
        )
        ret2 = dpti.hti._ff_spring(**input)
        self.assertEqual(ret1, ret2)

    def test_spring_multiple_element(self):
        input = {"lamb": 0.075, "m_spring_k": [118.71, 207.2], "var_spring": False}
        ret1 = textwrap.dedent(
            """\
        group           type_1 type 1
        group           type_2 type 2
        fix             l_spring_1 type_1 spring/self 1.1871000000e+02
        fix_modify      l_spring_1 energy yes
        fix             l_spring_2 type_2 spring/self 2.0720000000e+02
        fix_modify      l_spring_2 energy yes
        variable        l_spring equal f_l_spring_1+f_l_spring_2
        """
        )
        ret2 = dpti.hti._ff_spring(**input)
        self.assertEqual(ret1, ret2)

    def test_spring_var_spring_multiple_element(self):
        input = {"lamb": 0.20, "m_spring_k": [118.71, 207.2], "var_spring": False}
        ret1 = textwrap.dedent(
            """\
            group           type_1 type 1
            group           type_2 type 2
            fix             l_spring_1 type_1 spring/self 1.1871000000e+02
            fix_modify      l_spring_1 energy yes
            fix             l_spring_2 type_2 spring/self 2.0720000000e+02
            fix_modify      l_spring_2 energy yes
            variable        l_spring equal f_l_spring_1+f_l_spring_2
            """
        )
        ret2 = dpti.hti._ff_spring(**input)
        self.assertEqual(ret1, ret2)


if __name__ == "__main__":
    unittest.main()