test/hoomd_script/test_integrate_npt.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 integrate.npt
   9 class integrate_npt_tests (unittest.TestCase):
  10     def setUp(self):
  11         print
  12         init.create_random(N=1000, phi_p=0.05);
  13         force.constant(fx=0.1, fy=0.1, fz=0.1)
  14         lj = pair.lj(r_cut=2.5)
  15         lj.pair_coeff.set('A','A', epsilon=1.0, sigma=1.0)
  16         sorter.set_params(grid=8)
  17
  18     # tests basic creation of the integrator
  19     def test(self):
  20         all = group.all();
  21         integrate.mode_standard(dt=0.005);
  22         integrate.npt(all, T=1.2, tau=0.5, P=1.0, tauP=0.5);
  23         run(100);
  24
  25     def test_mtk_cubic(self):
  26         all = group.all();
  27         integrate.mode_standard(dt=0.005);
  28         integrate.npt(all, T=1.2, tau=0.5, P=1.0, tauP=0.5);
  29         run(100);
  30
  31     def test_mtk_orthorhombic(self):
  32         all = group.all();
  33         integrate.mode_standard(dt=0.005);
  34         integrate.npt(all, T=1.2, tau=0.5, P=1.0, tauP=0.5, couple="none");
  35         run(100);
  36
  37     def test_mtk_tetragonal(self):
  38         all = group.all();
  39         integrate.mode_standard(dt=0.005);
  40         integrate.npt(all, T=1.2, tau=0.5, P=1.0, tauP=0.5, couple="xy");
  41         run(100);
  42
  43     def test_mtk_triclinic(self):
  44         all = group.all();
  45         integrate.mode_standard(dt=0.005);
  46         integrate.npt(all, T=1.2, tau=0.5, P=1.0, tauP=0.5, couple="none", all=True);
  47         run(100);
  48
  49     # test set_params
  50     def test_set_params(self):
  51         integrate.mode_standard(dt=0.005);
  52         all = group.all();
  53         npt = integrate.npt(all, T=1.2, tau=0.5, P=1.0, tauP=0.5);
  54         npt.set_params(T=1.3);
  55         npt.set_params(tau=0.6);
  56         npt.set_params(P=0.5);
  57         npt.set_params(tauP=0.6);
  58         npt.set_params(rescale_all=True)
  59         run(100);
  60
  61     # test w/ empty group
  62     def test_empty(self):
  63         empty = group.cuboid(name="empty", xmin=-100, xmax=-100, ymin=-100, ymax=-100, zmin=-100, zmax=-100)
  64         mode = integrate.mode_standard(dt=0.005);
  65         nve = integrate.npt(group=empty, T=1.0, P=1.0, tau=0.5, tauP=0.5)
  66         run(1);
  67
  68     def tearDown(self):
  69         init.reset();
  70
  71
  72 if __name__ == '__main__':
  73     unittest.main(argv = ['test.py', '-v'])