test/hoomd_script/test_replicate.py

   1 # -*- coding: iso-8859-1 -*-
   2 # Maintainer: joaander
   3
   4 from hoomd_script import *
   5 import unittest
   6 import os
   7
   8 # unit tests for init.create_random
   9 class replicate(unittest.TestCase):
  10     def setUp(self):
  11         self.polymer1 = dict(bond_len=1.2, type=['A']*6 + ['B']*7 + ['A']*6, bond="linear", count=100);
  12         self.polymer2 = dict(bond_len=1.2, type=['B']*4, bond="linear", count=10)
  13         self.polymers = [self.polymer1, self.polymer2]
  14         self.box = data.boxdim(L=35);
  15         self.separation=dict(A=0.42, B=0.42)
  16         self.s = init.create_random_polymers(box=self.box, polymers=self.polymers, separation=self.separation);
  17         self.assert_(globals.system_definition);
  18         self.assert_(globals.system);
  19         self.harmonic = bond.harmonic();
  20         self.harmonic.bond_coeff.set('polymer', k=1.0, r0=1.0)
  21         self.pair = pair.lj(r_cut=2.5)
  22         self.pair.pair_coeff.set('A','A',epsilon=1.0, sigma=1.0)
  23         self.pair.pair_coeff.set('A','B',epsilon=1.0, sigma=1.0)
  24         self.pair.pair_coeff.set('B','B',epsilon=1.0, sigma=1.0)
  25
  26     def test_replicate(self):
  27         self.s.replicate(nx=2,ny=2,nz=2)
  28         integrate.mode_standard(dt=0.005);
  29         integrate.nve(group.all());
  30         run(100)
  31         self.assertEqual(len(self.s.particles),8*(19*100+4*10))
  32         self.assertEqual(len(self.s.bonds),8*(18*100+3*10))
  33         self.assertEqual(globals.neighbor_list.cpp_nlist.getNumExclusions(2), 8*(17*100+2*10))
  34         self.assertEqual(globals.neighbor_list.cpp_nlist.getNumExclusions(1), 8*(2*100+2*10))
  35         run(100);
  36
  37     def tearDown(self):
  38         del self.harmonic
  39         del self.pair
  40         del self.s
  41         init.reset();
  42
  43 if __name__ == '__main__':
  44     unittest.main(argv = ['test.py', '-v'])