*/
class StopSignalIssuer : public gmx::IRestraintPotential
{
- public:
- /*!
- * \brief Construct a restraint that does nothing.
- */
- StopSignalIssuer() :
- StopSignalIssuer(false)
- {}
-
- /*!
- * \brief Choose whether or not to issue stop signal when called.
- *
- * \param sendStopSignal If true, issue stop signal at every opportunity.
- */
- explicit StopSignalIssuer(bool sendStopSignal) :
- sendStopSignal_ {sendStopSignal}
- {}
-
- /*! \cond Implement IRestraintPotential */
- gmx::PotentialPointData evaluate(gmx:: Vector /* r_site */,
- gmx:: Vector /* r_ref */,
- double t) override
+public:
+ /*!
+ * \brief Construct a restraint that does nothing.
+ */
+ StopSignalIssuer() : StopSignalIssuer(false) {}
+
+ /*!
+ * \brief Choose whether or not to issue stop signal when called.
+ *
+ * \param sendStopSignal If true, issue stop signal at every opportunity.
+ */
+ explicit StopSignalIssuer(bool sendStopSignal) : sendStopSignal_{ sendStopSignal } {}
+
+ /*! \cond Implement IRestraintPotential */
+ gmx::PotentialPointData evaluate(gmx::Vector /* r_site */, gmx::Vector /* r_ref */, double t) override
+ {
+ // Note that evaluate gets called once for each site,
+ // which is twice per time step for a pair restraint.
+ // The following initialization logic is not atomic, but it is sufficient.
+ if (!isInitialized_)
{
- // Note that evaluate gets called once for each site,
- // which is twice per time step for a pair restraint.
- // The following initialization logic is not atomic, but it is sufficient.
- if (!isInitialized_)
- {
- // Force is also calculated for initial step.
- simulationStartTime_ = t;
- isInitialized_ = true;
- }
- lastSimulationTime_ = t;
-
- if (sendStopSignal_)
- {
- auto signalSender = gmxapi::getMdrunnerSignal(resources_,
- gmxapi::md::signals::STOP);
- signalSender();
- }
-
- return {{0., 0., 0.}, 0.};
+ // Force is also calculated for initial step.
+ simulationStartTime_ = t;
+ isInitialized_ = true;
}
+ lastSimulationTime_ = t;
- std::vector<int> sites() const override
+ if (sendStopSignal_)
{
- return {{0, 1}};
+ auto signalSender = gmxapi::getMdrunnerSignal(resources_, gmxapi::md::signals::STOP);
+ signalSender();
}
- void bindSession(gmxapi::SessionResources* resources) override
- {
- resources_ = resources;
- }
- //! \endcond
-
- /*!
- * \brief Note simulation start time when called on the zeroeth step.
- */
- double simulationStartTime_ = 0.;
-
- /*!
- * \brief Record the simulation time at the last step active.
- */
- double lastSimulationTime_ = 0.;
-
- private:
- /*!
- * \brief Whether to consider current simulation time to be the start time.
- */
- bool isInitialized_ = false;
-
- /*!
- * \brief Handle through which to get signalling resources.
- */
- gmxapi::SessionResources* resources_ = nullptr;
-
- /*!
- * \brief Whether to issue stop signal when called.
- */
- bool sendStopSignal_ = false;
+ return { { 0., 0., 0. }, 0. };
+ }
+
+ std::vector<int> sites() const override { return { { 0, 1 } }; }
+
+ void bindSession(gmxapi::SessionResources* resources) override { resources_ = resources; }
+ //! \endcond
+
+ /*!
+ * \brief Note simulation start time when called on the zeroeth step.
+ */
+ double simulationStartTime_ = 0.;
+
+ /*!
+ * \brief Record the simulation time at the last step active.
+ */
+ double lastSimulationTime_ = 0.;
+
+private:
+ /*!
+ * \brief Whether to consider current simulation time to be the start time.
+ */
+ bool isInitialized_ = false;
+
+ /*!
+ * \brief Handle through which to get signalling resources.
+ */
+ gmxapi::SessionResources* resources_ = nullptr;
+
+ /*!
+ * \brief Whether to issue stop signal when called.
+ */
+ bool sendStopSignal_ = false;
};
/*!
*/
class SimpleSignalingClient : public gmxapi::MDModule
{
- public:
- /*! \cond
- * Implement gmxapi::MDModule interface.
- */
- SimpleSignalingClient() :
- restraint_(std::make_shared<StopSignalIssuer>())
- {}
-
- explicit SimpleSignalingClient(bool sendStopSignal) :
- restraint_(std::make_shared<StopSignalIssuer>(sendStopSignal))
- {}
-
- const char *name() const override
- {
- return "SimpleSignalingClient";
- }
+public:
+ /*! \cond
+ * Implement gmxapi::MDModule interface.
+ */
+ SimpleSignalingClient() : restraint_(std::make_shared<StopSignalIssuer>()) {}
+
+ explicit SimpleSignalingClient(bool sendStopSignal) :
+ restraint_(std::make_shared<StopSignalIssuer>(sendStopSignal))
+ {
+ }
- std::shared_ptr<gmx::IRestraintPotential> getRestraint() override
- {
- return restraint_;
- }
- //! \endcond
-
- /*!
- * \brief Number of steps in which this restraint was active.
- *
- * \return Number of MD time steps.
- */
- int numberOfTimesCalled() const
- {
- const auto timeElapsed =
- restraint_->lastSimulationTime_ - restraint_->simulationStartTime_;
+ const char* name() const override { return "SimpleSignalingClient"; }
- const auto numSteps = timeElapsed / getTestStepSize();
- return gmx::roundToInt(numSteps);
- }
+ std::shared_ptr<gmx::IRestraintPotential> getRestraint() override { return restraint_; }
+ //! \endcond
+
+ /*!
+ * \brief Number of steps in which this restraint was active.
+ *
+ * \return Number of MD time steps.
+ */
+ int numberOfTimesCalled() const
+ {
+ const auto timeElapsed = restraint_->lastSimulationTime_ - restraint_->simulationStartTime_;
+
+ const auto numSteps = timeElapsed / getTestStepSize();
+ return gmx::roundToInt(numSteps);
+ }
- private:
- //! restraint to provide to client or MD simulator.
- std::shared_ptr<StopSignalIssuer> restraint_;
+private:
+ //! restraint to provide to client or MD simulator.
+ std::shared_ptr<StopSignalIssuer> restraint_;
};
/*!
// Check assumptions about basic simulation behavior.
{
- gmxapi::MDArgs args = makeMdArgs();
+ gmxapi::MDArgs args = makeMdArgs();
args.emplace_back("-nstlist");
args.emplace_back("1");
context->setMDArgs(args);
- auto restraint = std::make_shared<SimpleSignalingClient>();
+ auto restraint = std::make_shared<SimpleSignalingClient>();
- auto session = system.launch(context);
+ auto session = system.launch(context);
EXPECT_TRUE(session);
gmxapi::addSessionRestraint(session.get(), restraint);
// Make sure that stop signal shortens simulation.
{
- gmxapi::MDArgs args = makeMdArgs();
+ gmxapi::MDArgs args = makeMdArgs();
args.emplace_back("-nstlist");
args.emplace_back("1");
// TODO should use api functionality to extend simulation instead
context->setMDArgs(args);
const bool issueImmediateStopSignal = true;
- auto restraint = std::make_shared<SimpleSignalingClient>(issueImmediateStopSignal);
+ auto restraint = std::make_shared<SimpleSignalingClient>(issueImmediateStopSignal);
- auto session = system.launch(context);
+ auto session = system.launch(context);
EXPECT_TRUE(session);
gmxapi::addSessionRestraint(session.get(), restraint);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff