test/hoomd_script/test_pair_morse.py

   1 # -*- coding: iso-8859-1 -*-
   2 # Maintainer: joaander
   3
   4 from hoomd_script import *
   5 import unittest
   6 import os
   7
   8 # pair.yukawa
   9 class pair_morse_tests (unittest.TestCase):
  10     def setUp(self):
  11         print
  12         init.create_random(N=100, phi_p=0.05);
  13
  14         sorter.set_params(grid=8)
  15
  16     # basic test of creation
  17     def test(self):
  18         p = pair.morse(r_cut=3.0);
  19         p.pair_coeff.set('A', 'A', D0=1.0, alpha=3.0, r0=1.0, r_cut=3.0, r_on=2.0);
  20         p.update_coeffs();
  21
  22     # test missing coefficients
  23     def test_set_missing_epsilon(self):
  24         p = pair.morse(r_cut=3.0);
  25         p.pair_coeff.set('A', 'A', D0=1.0);
  26         self.assertRaises(RuntimeError, p.update_coeffs);
  27
  28     # test missing coefficients
  29     def test_missing_AA(self):
  30         p = pair.morse(r_cut=3.0);
  31         self.assertRaises(RuntimeError, p.update_coeffs);
  32
  33     # test set params
  34     def test_set_params(self):
  35         p = pair.morse(r_cut=3.0);
  36         p.set_params(mode="no_shift");
  37         p.set_params(mode="shift");
  38         p.set_params(mode="xplor");
  39         self.assertRaises(RuntimeError, p.set_params, mode="blah");
  40
  41     # test nlist subscribe
  42     def test_nlist_subscribe(self):
  43         p = pair.morse(r_cut=2.5);
  44         p.pair_coeff.set('A', 'A', D0=1.0, alpha=3.0, r0=1.0)
  45         globals.neighbor_list.update_rcut();
  46         self.assertAlmostEqual(2.5, globals.neighbor_list.r_cut);
  47
  48         p.pair_coeff.set('A', 'A', r_cut = 2.0)
  49         globals.neighbor_list.update_rcut();
  50         self.assertAlmostEqual(2.0, globals.neighbor_list.r_cut);
  51
  52     def tearDown(self):
  53         init.reset();
  54
  55
  56 if __name__ == '__main__':
  57     unittest.main(argv = ['test.py', '-v'])