test/hoomd_script/test_pair_table.py

   1 # -*- coding: iso-8859-1 -*-
   2 # Maintainer: joaander
   3
   4 from hoomd_script import *
   5 import unittest
   6 import os
   7
   8 # pair.table
   9 class pair_table_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         table = pair.table(width=1000);
  19         table.pair_coeff.set('A', 'A', rmin=0.0, rmax=1.0, func=lambda r, rmin, rmax: (r, 2*r), coeff=dict());
  20         table.update_coeffs();
  21
  22     # test missing coefficients
  23     def test_set_missing_epsilon(self):
  24         table = pair.table(width=1000);
  25         table.pair_coeff.set('A', 'A', rmin=0.0, rmax=1.0);
  26         self.assertRaises(RuntimeError, table.update_coeffs);
  27
  28     # test missing coefficients
  29     def test_missing_AA(self):
  30         table = pair.table(width=1000);
  31         self.assertRaises(RuntimeError, table.update_coeffs);
  32
  33     # test nlist subscribe
  34     def test_nlist_subscribe(self):
  35         table = pair.table(width=1000);
  36         table.pair_coeff.set('A', 'A', rmin=0.0, rmax=1.0, func=lambda r, rmin, rmax: (r, 2*r), coeff=dict());
  37         table.update_coeffs();
  38         globals.neighbor_list.update_rcut();
  39         self.assertAlmostEqual(1.0, globals.neighbor_list.r_cut);
  40
  41         table.pair_coeff.set('A', 'A', rmax = 2.5)
  42         globals.neighbor_list.update_rcut();
  43         self.assertAlmostEqual(2.5, globals.neighbor_list.r_cut);
  44
  45     def tearDown(self):
  46         init.reset();
  47
  48
  49 if __name__ == '__main__':
  50     unittest.main(argv = ['test.py', '-v'])