test/hoomd_script/test_dihedral_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 dihedral.harmonic
   9 class dihedral_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
  20         dihedral_data = globals.system_definition.getDihedralData();
  21         sys.dihedrals.add('dihedralA', 0, 1, 2, 3);
  22
  23         sorter.set_params(grid=8)
  24
  25     # test to see that se can create an angle.harmonic
  26     def test_create(self):
  27         dihedral.harmonic();
  28
  29     # test setting coefficients
  30     def test_set_coeff(self):
  31         harmonic = dihedral.harmonic();
  32         harmonic.set_coeff('dihedralA', k=1.0, d=1, n=4)
  33         all = group.all();
  34         integrate.mode_standard(dt=0.005);
  35         integrate.nve(all);
  36         run(100);
  37
  38     # test coefficient not set checking
  39     def test_set_coeff_fail(self):
  40         harmonic = dihedral.harmonic();
  41         all = group.all();
  42         integrate.mode_standard(dt=0.005);
  43         integrate.nve(all);
  44         self.assertRaises(RuntimeError, run, 100);
  45
  46     def tearDown(self):
  47         init.reset();
  48
  49
  50
  51 if __name__ == '__main__':
  52     unittest.main(argv = ['test.py', '-v'])