test/hoomd_script/test_improper_harmonic.py

   1 # -*- coding: iso-8859-1 -*-
   2 # Maintainer: joaander
   3
   4 from hoomd_script import *
   5 import unittest
   6 import os
   7
   8 # tests improper.harmonic
   9 class improper_harmonic_tests (unittest.TestCase):
  10     def setUp(self):
  11         print
  12         # create a polymer system and add a dihedral to it
  13         self.polymer1 = dict(bond_len=1.2, type=['A']*6 + ['B']*7 + ['A']*6, bond="linear", count=100);
  14         self.polymer2 = dict(bond_len=1.2, type=['B']*4, bond="linear", count=10)
  15         self.polymers = [self.polymer1, self.polymer2]
  16         self.box = data.boxdim(L=35);
  17         self.separation=dict(A=0.35, B=0.35)
  18         sys = init.create_random_polymers(box=self.box, polymers=self.polymers, separation=self.separation);
  19         sys.impropers.add('improperA',0, 1, 2, 3);
  20
  21         sorter.set_params(grid=8)
  22
  23     # test to see that se can create an angle.harmonic
  24     def test_create(self):
  25         improper.harmonic();
  26
  27     # test setting coefficients
  28     def test_set_coeff(self):
  29         harmonic = improper.harmonic();
  30         harmonic.set_coeff('improperA', k=30.0, chi=1.57)
  31         all = group.all();
  32         integrate.mode_standard(dt=0.005);
  33         integrate.nve(all);
  34         run(100);
  35
  36     # test coefficient not set checking
  37     def test_set_coeff_fail(self):
  38         harmonic = improper.harmonic();
  39         all = group.all();
  40         integrate.mode_standard(dt=0.005);
  41         integrate.nve(all);
  42         self.assertRaises(RuntimeError, run, 100);
  43
  44     def tearDown(self):
  45         init.reset();
  46
  47
  48 if __name__ == '__main__':
  49     unittest.main(argv = ['test.py', '-v'])