test/hoomd_script/test_charge_pppm.py

   1 # -*- coding: iso-8859-1 -*-
   2 # Maintainer: joaander
   3
   4 from hoomd_script import *
   5 import unittest
   6 import os
   7
   8 # charge.pppm
   9 class charge_pppm_tests (unittest.TestCase):
  10     def setUp(self):
  11         print
  12         s = init.create_random(N=100, phi_p=0.05);
  13
  14         sorter.set_params(grid=8)
  15         for i in range(0,50):
  16             s.particles[i].charge = -1;
  17
  18         for i in range(50,100):
  19             s.particles[i].charge = 1;
  20
  21     # basic test of creation and param setting
  22     def test(self):
  23         all = group.all()
  24         c = charge.pppm(all);
  25         c.set_params(Nx=16, Ny=16, Nz=16, order=4, rcut=2.0);
  26         integrate.mode_standard(dt=0.005);
  27         integrate.nve(all);
  28         run(100);
  29
  30     # Cannot test pppm multiple times currently because of implementation limitations
  31     ## test missing coefficients
  32     #def test_set_missing_coeff(self):
  33         #all = group.all()
  34         #c = charge.pppm(all);
  35         #integrate.mode_standard(dt=0.005);
  36         #integrate.nve(all);
  37         #self.assertRaises(RuntimeError, run, 100);
  38
  39     ## test enable/disable
  40     #def test_enable_disable(self):
  41         #all = group.all()
  42         #c = charge.pppm(all);
  43         #c.set_params(Nx=16, Ny=16, Nz=16, order=4, rcut=2.0);
  44
  45         #c.disable(log=True);
  46         #c.enable();
  47
  48     def tearDown(self):
  49         init.reset();
  50
  51
  52 if __name__ == '__main__':
  53     unittest.main(argv = ['test.py', '-v'])