test/hoomd_script/test_pair_lj.py

   1 # -*- coding: iso-8859-1 -*-
   2 # Maintainer: joaander
   3
   4 from hoomd_script import *
   5 import unittest
   6 import os
   7
   8 # pair.lj
   9 class pair_lj_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         lj = pair.lj(r_cut=3.0);
  19         lj.pair_coeff.set('A', 'A', epsilon=1.0, sigma=1.0, alpha=1.0, r_cut=2.5, r_on=2.0);
  20         lj.update_coeffs();
  21
  22     # test missing coefficients
  23     def test_set_missing_epsilon(self):
  24         lj = pair.lj(r_cut=3.0);
  25         lj.pair_coeff.set('A', 'A', sigma=1.0, alpha=1.0);
  26         self.assertRaises(RuntimeError, lj.update_coeffs);
  27
  28     # test missing coefficients
  29     def test_missing_AA(self):
  30         lj = pair.lj(r_cut=3.0);
  31         self.assertRaises(RuntimeError, lj.update_coeffs);
  32
  33     # test set params
  34     def test_set_params(self):
  35         lj = pair.lj(r_cut=3.0);
  36         lj.set_params(mode="no_shift");
  37         lj.set_params(mode="shift");
  38         lj.set_params(mode="xplor");
  39         self.assertRaises(RuntimeError, lj.set_params, mode="blah");
  40
  41     # test default coefficients
  42     def test_default_coeff(self):
  43         lj = pair.lj(r_cut=3.0);
  44         # (alpha, r_cut, and r_on are default)
  45         lj.pair_coeff.set('A', 'A', sigma=1.0, epsilon=1.0)
  46         lj.update_coeffs()
  47
  48     # test max rcut
  49     def test_max_rcut(self):
  50         lj = pair.lj(r_cut=2.5);
  51         lj.pair_coeff.set('A', 'A', simga=1.0, epsilon=1.0)
  52         self.assertAlmostEqual(2.5, lj.get_max_rcut());
  53         lj.pair_coeff.set('A', 'A', r_cut = 2.0)
  54         self.assertAlmostEqual(2.0, lj.get_max_rcut());
  55
  56     # test nlist subscribe
  57     def test_nlist_subscribe(self):
  58         lj = pair.lj(r_cut=2.5);
  59         lj.pair_coeff.set('A', 'A', simga=1.0, epsilon=1.0)
  60         globals.neighbor_list.update_rcut();
  61         self.assertAlmostEqual(2.5, globals.neighbor_list.r_cut);
  62
  63         lj.pair_coeff.set('A', 'A', r_cut = 2.0)
  64         globals.neighbor_list.update_rcut();
  65         self.assertAlmostEqual(2.0, globals.neighbor_list.r_cut);
  66
  67     # test coeff list
  68     def test_coeff_list(self):
  69         lj = pair.lj(r_cut=3.0);
  70         lj.pair_coeff.set(['A', 'B'], ['A', 'C'], epsilon=1.0, sigma=1.0, alpha=1.0, r_cut=2.5, r_on=2.0);
  71         lj.update_coeffs();
  72
  73     def tearDown(self):
  74         init.reset();
  75
  76
  77 if __name__ == '__main__':
  78     unittest.main(argv = ['test.py', '-v'])