test/hoomd_script/test_pair_max_rcut.py

   1 # -*- coding: iso-8859-1 -*-
   2 # Maintainer: joaander
   3
   4 from hoomd_script import *
   5 import unittest
   6 import os
   7
   8 # pair - multiple type max_rcut test
   9 class pair_max_rcut_tests (unittest.TestCase):
  10     def setUp(self):
  11         #print
  12         init.create_empty(N=100, box=data.boxdim(L=20), particle_types=['A', 'B']);
  13
  14         sorter.set_params(grid=8)
  15
  16     def test_max_rcut(self):
  17         lj = pair.lj(r_cut=2.5);
  18         lj.pair_coeff.set('A', 'A', simga=1.0, epsilon=1.0)
  19         lj.pair_coeff.set('A', 'B', simga=1.0, epsilon=1.0)
  20         lj.pair_coeff.set('B', 'B', simga=1.0, epsilon=1.0)
  21         self.assertAlmostEqual(2.5, lj.get_max_rcut());
  22         lj.pair_coeff.set('A', 'A', r_cut = 2.0)
  23         self.assertAlmostEqual(2.5, lj.get_max_rcut());
  24         lj.pair_coeff.set('A', 'B', r_cut = 3.0)
  25         self.assertAlmostEqual(3.0, lj.get_max_rcut());
  26         lj.pair_coeff.set('B', 'B', r_cut = 3.5)
  27         self.assertAlmostEqual(3.5, lj.get_max_rcut());
  28
  29     def test_nlist_subscribe(self):
  30         lj = pair.lj(r_cut=2.5);
  31         lj.pair_coeff.set('A', 'A', simga=1.0, epsilon=1.0, r_cut=3.0)
  32         lj.pair_coeff.set('A', 'B', simga=1.0, epsilon=1.0, r_cut=2.5)
  33         lj.pair_coeff.set('B', 'B', simga=1.0, epsilon=1.0, r_cut=3.1)
  34
  35         globals.neighbor_list.update_rcut()
  36         self.assertAlmostEqual(3.1, globals.neighbor_list.r_cut);
  37
  38         gauss = pair.gauss(r_cut=1.0)
  39         gauss.pair_coeff.set('A', 'A', simga=1.0, epsilon=1.0, r_cut=1.0)
  40         gauss.pair_coeff.set('A', 'B', simga=1.0, epsilon=1.0, r_cut=2.0)
  41         gauss.pair_coeff.set('B', 'B', simga=1.0, epsilon=1.0, r_cut=5.1)
  42
  43         globals.neighbor_list.update_rcut()
  44         self.assertAlmostEqual(5.1, globals.neighbor_list.r_cut);
  45
  46         gauss.pair_coeff.set('B', 'B', simga=1.0, epsilon=1.0, r_cut=1.0)
  47         run(1)
  48         self.assertAlmostEqual(3.1, globals.neighbor_list.r_cut);
  49
  50     def tearDown(self):
  51         init.reset();
  52
  53
  54 if __name__ == '__main__':
  55     unittest.main(argv = ['test.py', '-v'])