src/api/cpp/tests/restraint.cpp

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  35 #include <memory>
  36
  37 #include "testingconfiguration.h"
  38 #include "gmxapi/context.h"
  39 #include "gmxapi/md.h"
  40 #include "gmxapi/session.h"
  41 #include "gmxapi/status.h"
  42 #include "gmxapi/system.h"
  43 #include "gmxapi/md/mdmodule.h"
  44
  45 #include "gromacs/math/vectypes.h"
  46 #include "gromacs/restraint/restraintpotential.h"
  47 #include "gromacs/utility/arrayref.h"
  48 #include "gromacs/utility/classhelpers.h"
  49
  50 namespace gmxapi
  51 {
  52
  53 namespace testing
  54 {
  55
  56 namespace
  57 {
  58
  59 /*!
  60  * \brief Restraint that does nothing other than note whether it has been used.
  61  */
  62 class NullRestraint : public gmx::IRestraintPotential
  63 {
  64     public:
  65         /*! \cond Implement IRestraintPotential */
  66         gmx::PotentialPointData evaluate(gmx::Vector /*  r1 */,
  67                                          gmx::Vector /*  r2 */,
  68                                          double      /*   t */ ) override
  69         {
  70             hasBeenCalled_ = true;
  71             return {{0., 0., 0.}, 0.};
  72         }
  73
  74         std::vector<int> sites() const override
  75         {
  76             return {{0, 1}};
  77         }
  78
  79         void bindSession(gmxapi::SessionResources * /* resources */) override
  80         {
  81         }
  82         //! \endcond
  83
  84         /*!
  85          * \brief Check whether the restraint has been called as an IForceProvider.
  86          *
  87          * \return false until restraint is used in MD loop, then true.
  88          */
  89         bool hasBeenCalled() const
  90         {
  91             return hasBeenCalled_;
  92         }
  93
  94     private:
  95         //! State: false until after the first call to evaluate()
  96         bool hasBeenCalled_ = false;
  97 };
  98
  99 /*!
 100  * \brief Wrap a NullRestraint for testing purposes.
 101  */
 102 class SimpleApiModule : public gmxapi::MDModule
 103 {
 104     public:
 105         /*! \cond
 106          * Implement gmxapi::MDModule interface.
 107          */
 108         SimpleApiModule() :
 109             restraint_(std::make_shared<NullRestraint>())
 110         {}
 111
 112         const char *name() const override
 113         {
 114             return "SimpleApiModule";
 115         }
 116
 117         std::shared_ptr<gmx::IRestraintPotential> getRestraint() override
 118         {
 119             return restraint_;
 120         }
 121         //! \endcond
 122
 123         /*!
 124          * \brief Check whether the restraint has been called as an IForceProvider.
 125          *
 126          * \return false until restraint is used in MD loop, then true.
 127          */
 128         bool hasBeenCalled() const
 129         {
 130             return restraint_->hasBeenCalled();
 131         }
 132
 133     private:
 134         //! restraint to provide to client or MD simulator, as well as to use to implement hasBeenCalled.
 135         std::shared_ptr<NullRestraint> restraint_;
 136 };
 137
 138 /*!
 139  * \brief Check that we can attach a restraint and have it called.
 140  */
 141 TEST_F(GmxApiTest, ApiRunnerRestrainedMD)
 142 {
 143     makeTprFile(2);
 144     auto system = gmxapi::fromTprFile(runner_.tprFileName_);
 145
 146     {
 147         auto           context = std::make_shared<gmxapi::Context>();
 148         gmxapi::MDArgs args    = makeMdArgs();
 149
 150         context->setMDArgs(args);
 151
 152         auto           restraint = std::make_shared<SimpleApiModule>();
 153
 154         auto           session = system.launch(context);
 155         EXPECT_TRUE(session != nullptr);
 156         EXPECT_EQ(restraint->hasBeenCalled(), false);
 157
 158         gmxapi::addSessionRestraint(session.get(), restraint);
 159         gmxapi::Status status;
 160         ASSERT_NO_THROW(status = session->run());
 161         EXPECT_TRUE(status.success());
 162         EXPECT_EQ(restraint->hasBeenCalled(), true);
 163
 164         status = session->close();
 165         EXPECT_TRUE(status.success());
 166         EXPECT_EQ(restraint->hasBeenCalled(), true);
 167     }
 168 }
 169
 170 } // end anonymous namespace
 171
 172 } // end namespace testing
 173
 174 } // end namespace gmxapi