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/*
* This file is part of the GROMACS molecular simulation package.
*
* Copyright 2018- The GROMACS Authors
* and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
* Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
*
* GROMACS is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
* GROMACS is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public
* License along with GROMACS; if not, see
* https://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* If you want to redistribute modifications to GROMACS, please
* consider that scientific software is very special. Version
* control is crucial - bugs must be traceable. We will be happy to
* consider code for inclusion in the official distribution, but
* derived work must not be called official GROMACS. Details are found
* in the README & COPYING files - if they are missing, get the
* official version at https://www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out https://www.gromacs.org.
*/
#include <memory>
#include <string>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/math/vectypes.h"
#include "gromacs/restraint/restraintpotential.h"
#include "gromacs/utility/arrayref.h"
#include "programs/mdrun/tests/moduletest.h"
#include "gmxapi/context.h"
#include "gmxapi/md.h"
#include "gmxapi/md/mdmodule.h"
#include "gmxapi/session.h"
#include "gmxapi/status.h"
#include "gmxapi/system.h"
#include "testingconfiguration.h"
namespace gmxapi
{
class SessionResources;
namespace testing
{
namespace
{
/*!
* \brief Restraint that does nothing other than note whether it has been used.
*/
class NullRestraint : public gmx::IRestraintPotential
{
public:
/*! \cond Implement IRestraintPotential */
gmx::PotentialPointData evaluate(gmx::Vector /* r1 */, gmx::Vector /* r2 */, double /* t */) override
{
hasBeenCalled_ = true;
return { { 0., 0., 0. }, 0. };
}
std::vector<int> sites() const override { return { { 0, 1 } }; }
void bindSession(gmxapi::SessionResources* /* resources */) override {}
//! \endcond
/*!
* \brief Check whether the restraint has been called as an IForceProvider.
*
* \return false until restraint is used in MD loop, then true.
*/
bool hasBeenCalled() const { return hasBeenCalled_; }
private:
//! State: false until after the first call to evaluate()
bool hasBeenCalled_ = false;
};
/*!
* \brief Wrap a NullRestraint for testing purposes.
*/
class SimpleApiModule : public gmxapi::MDModule
{
public:
/*! \cond
* Implement gmxapi::MDModule interface.
*/
SimpleApiModule() : restraint_(std::make_shared<NullRestraint>()) {}
const char* name() const override { return "SimpleApiModule"; }
std::shared_ptr<gmx::IRestraintPotential> getRestraint() override { return restraint_; }
//! \endcond
/*!
* \brief Check whether the restraint has been called as an IForceProvider.
*
* \return false until restraint is used in MD loop, then true.
*/
bool hasBeenCalled() const { return restraint_->hasBeenCalled(); }
private:
//! restraint to provide to client or MD simulator, as well as to use to implement hasBeenCalled.
std::shared_ptr<NullRestraint> restraint_;
};
/*!
* \brief Check that we can attach a restraint and have it called.
*/
TEST_F(GmxApiTest, ApiRunnerRestrainedMD)
{
makeTprFile(2);
auto system = gmxapi::fromTprFile(runner_.tprFileName_);
{
auto context = std::make_shared<gmxapi::Context>(gmxapi::createContext());
gmxapi::MDArgs args = makeMdArgs();
context->setMDArgs(args);
auto restraint = std::make_shared<SimpleApiModule>();
auto session = system.launch(context);
EXPECT_TRUE(session != nullptr);
EXPECT_EQ(restraint->hasBeenCalled(), false);
gmxapi::addSessionRestraint(session.get(), restraint);
gmxapi::Status status;
ASSERT_NO_THROW(status = session->run());
EXPECT_TRUE(status.success());
EXPECT_EQ(restraint->hasBeenCalled(), true);
status = session->close();
EXPECT_TRUE(status.success());
EXPECT_EQ(restraint->hasBeenCalled(), true);
}
}
} // end anonymous namespace
} // end namespace testing
} // end namespace gmxapi
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