src/programs/mdrun/tests/orires.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2020, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35
  36 /*! \internal \file
  37  * \brief
  38  * Test for MD with orientation restraints
  39  *
  40  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43 #include "gmxpre.h"
  44
  45 #include "moduletest.h"
  46
  47 namespace gmx
  48 {
  49 namespace test
  50 {
  51
  52 class OriresTestFixture : public MdrunTestFixture
  53 {
  54 protected:
  55     OriresTestFixture();
  56     ~OriresTestFixture() override;
  57 };
  58
  59 OriresTestFixture::OriresTestFixture() {}
  60
  61 OriresTestFixture::~OriresTestFixture() {}
  62
  63 //! Test fixture for mdrun with orires
  64 typedef gmx::test::OriresTestFixture OriresTest;
  65
  66 /* Check whether the orires function works. */
  67 TEST_F(OriresTest, OriresCanRun)
  68 {
  69     runner_.useTopGroAndNdxFromDatabase("orires_1lvz");
  70     const std::string mdpContents = R"(
  71         dt            = 0.002
  72         nsteps        = 10
  73         tcoupl        = Berendsen
  74         tc-grps       = System
  75         tau-t         = 0.5
  76         ref-t         = 300
  77         constraints   = h-bonds
  78         cutoff-scheme = Verlet
  79         orire         = Yes
  80         orire-fitgrp  = backbone
  81     )";
  82     runner_.useStringAsMdpFile(mdpContents);
  83
  84     EXPECT_EQ(0, runner_.callGrompp());
  85
  86     ::gmx::test::CommandLine oriresCaller;
  87
  88     // Do an mdrun with ORIRES enabled
  89     ASSERT_EQ(0, runner_.callMdrun(oriresCaller));
  90 }
  91
  92 } // namespace test
  93 } // namespace gmx