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