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36 * \brief Declares the propagator element for the modular simulator
38 * \author Pascal Merz <pascal.merz@me.com>
39 * \ingroup module_modularsimulator
41 * This header is only used within the modular simulator module
44 #ifndef GMX_MODULARSIMULATOR_PROPAGATOR_H
45 #define GMX_MODULARSIMULATOR_PROPAGATOR_H
49 #include "gromacs/math/vectypes.h"
50 #include "gromacs/utility/arrayref.h"
51 #include "gromacs/utility/real.h"
53 #include "modularsimulatorinterfaces.h"
60 class FreeEnergyPerturbationData;
61 class GlobalCommunicationHelper;
62 class LegacySimulatorData;
64 class ModularSimulatorAlgorithmBuilderHelper;
65 class StatePropagatorData;
67 //! \addtogroup module_modularsimulator
70 //! Which velocities the thermostat scales
71 enum class ScaleVelocities
77 //! The different integration types we know about
78 enum class IntegrationStage
80 PositionsOnly, //!< Moves the position vector by the given time step
81 VelocitiesOnly, //!< Moves the velocity vector by the given time step
82 LeapFrog, //!< Manual fusion of the previous two propagators
83 VelocityVerletPositionsAndVelocities, //!< Manual position (full dt) and velocity (half dt) fusion
84 ScaleVelocities, //!< Only scale velocities, don't propagate
85 ScalePositions, //!< Only scale positions, don't propagate
86 Count //!< The number of enum entries
89 //! Sets the number of different position scaling values
90 enum class NumPositionScalingValues
92 None, //!< No position scaling (either this step or ever)
93 Single, //!< Single scaling value (either one group or all values =1)
94 Multiple, //!< Multiple scaling values, need to use T-group indices
95 Count //!< The number of enum entries
98 //! Sets the number of different velocity scaling values
99 enum class NumVelocityScalingValues
101 None, //!< No velocity scaling (either this step or ever)
102 Single, //!< Single T-scaling value (either one group or all values =1)
103 Multiple, //!< Multiple T-scaling values, need to use T-group indices
107 //! Sets the type of Parrinello-Rahman pressure scaling
108 enum class ParrinelloRahmanVelocityScaling
110 No, //!< Do not apply velocity scaling (not a PR-coupling run or step)
111 Diagonal, //!< Apply velocity scaling using a diagonal matrix
112 Full, //!< Apply velocity scaling using a full matrix
117 * \brief Propagator element
119 * The propagator element can, through templating, cover the different
120 * propagation types used in NVE MD. The combination of templating, static
121 * functions, and having only the inner-most operations in the static
122 * functions allows to have performance comparable to fused update elements
123 * while keeping easily re-orderable single instructions.
125 * \tparam integrationStep The integration types
127 template<IntegrationStage integrationStage>
128 class Propagator final : public ISimulatorElement
132 Propagator(double timestep,
133 StatePropagatorData* statePropagatorData,
134 const MDAtoms* mdAtoms,
135 gmx_wallcycle* wcycle);
137 /*! \brief Register run function for step / time
139 * This function will determine the required flavor of the run function to be registered
140 * for the current step. In case of the pure scaling integrator stage, it might also skip
141 * the function registration if no scaling is needed.
143 * \param step The step number
144 * \param time The time
145 * \param registerRunFunction Function allowing to register a run function
147 void scheduleTask(Step step, Time time, const RegisterRunFunction& registerRunFunction) override;
149 //! No element setup needed
150 void elementSetup() override {}
151 //! No element teardown needed
152 void elementTeardown() override {}
154 //! Set the number of velocity scaling variables
155 void setNumVelocityScalingVariables(int numVelocityScalingVariables, ScaleVelocities scaleVelocities);
156 //! Set the number of position scaling variables
157 void setNumPositionScalingVariables(int numPositionScalingVariables);
158 //! Get view on the scaling vector applied to start of step velocities
159 ArrayRef<real> viewOnStartVelocityScaling();
160 //! Get view on the scaling vector applied to end of step velocities
161 ArrayRef<real> viewOnEndVelocityScaling();
162 //! Get view on the scaling vector applied to the positions
163 ArrayRef<real> viewOnPositionScaling();
164 //! Get velocity scaling callback
165 PropagatorCallback velocityScalingCallback();
166 //! Get position scaling callback
167 PropagatorCallback positionScalingCallback();
169 //! Get view on the full PR scaling matrix
170 ArrayRef<rvec> viewOnPRScalingMatrix();
171 //! Get PR scaling callback
172 PropagatorCallback prScalingCallback();
174 /*! \brief Factory method implementation
176 * \param legacySimulatorData Pointer allowing access to simulator level data
177 * \param builderHelper ModularSimulatorAlgorithmBuilder helper object
178 * \param statePropagatorData Pointer to the \c StatePropagatorData object
179 * \param energyData Pointer to the \c EnergyData object
180 * \param freeEnergyPerturbationData Pointer to the \c FreeEnergyPerturbationData object
181 * \param globalCommunicationHelper Pointer to the \c GlobalCommunicationHelper object
182 * \param propagatorTag The name of the propagator to simplify connection
183 * \param timestep The time step the propagator uses
185 * \return Pointer to the element to be added. Element needs to have been stored using \c storeElement
187 static ISimulatorElement* getElementPointerImpl(LegacySimulatorData* legacySimulatorData,
188 ModularSimulatorAlgorithmBuilderHelper* builderHelper,
189 StatePropagatorData* statePropagatorData,
190 EnergyData* energyData,
191 FreeEnergyPerturbationData* freeEnergyPerturbationData,
192 GlobalCommunicationHelper* globalCommunicationHelper,
193 const PropagatorTag& propagatorTag,
196 /*! \brief Factory method implementation
198 * Version without time step for pure scaling elements
200 * \param legacySimulatorData Pointer allowing access to simulator level data
201 * \param builderHelper ModularSimulatorAlgorithmBuilder helper object
202 * \param statePropagatorData Pointer to the \c StatePropagatorData object
203 * \param energyData Pointer to the \c EnergyData object
204 * \param freeEnergyPerturbationData Pointer to the \c FreeEnergyPerturbationData object
205 * \param globalCommunicationHelper Pointer to the \c GlobalCommunicationHelper object
206 * \param propagatorTag The name of the propagator to simplify connection
208 * \return Pointer to the element to be added. Element needs to have been stored using \c storeElement
210 static ISimulatorElement* getElementPointerImpl(LegacySimulatorData* legacySimulatorData,
211 ModularSimulatorAlgorithmBuilderHelper* builderHelper,
212 StatePropagatorData* statePropagatorData,
213 EnergyData* energyData,
214 FreeEnergyPerturbationData* freeEnergyPerturbationData,
215 GlobalCommunicationHelper* globalCommunicationHelper,
216 const PropagatorTag& propagatorTag);
219 //! The actual propagation
220 template<NumVelocityScalingValues numStartVelocityScalingValues,
221 ParrinelloRahmanVelocityScaling parrinelloRahmanVelocityScaling,
222 NumVelocityScalingValues numEndVelocityScalingValues,
223 NumPositionScalingValues numPositionScalingValues>
227 const real timestep_;
229 // TODO: Clarify relationship to data objects and find a more robust alternative to raw pointers (#3583)
230 //! Pointer to the micro state
231 StatePropagatorData* statePropagatorData_;
233 //! Whether we're doing single-value velocity scaling (velocities at start of step)
234 bool doSingleStartVelocityScaling_;
235 //! Whether we're doing group-wise velocity scaling (velocities at start of step)
236 bool doGroupStartVelocityScaling_;
237 //! Whether we're doing single-value velocity scaling (velocities at end of step)
238 bool doSingleEndVelocityScaling_;
239 //! Wether we're doing group-wise velocity scaling (velocities at end of step)
240 bool doGroupEndVelocityScaling_;
241 //! Whether we're doing single-value position scaling
242 bool doSinglePositionScaling_;
243 //! Whether we're doing group-wise position scaling
244 bool doGroupPositionScaling_;
245 //! The vector of velocity scaling values
246 std::vector<real> startVelocityScaling_;
247 //! The vector of velocity scaling values
248 std::vector<real> endVelocityScaling_;
249 //! The vector of position scaling values
250 std::vector<real> positionScaling_;
251 //! The next velocity scaling step
252 Step scalingStepVelocity_;
253 //! The next position scaling step
254 Step scalingStepPosition_;
256 //! The diagonal of the PR scaling matrix
258 //! The full PR scaling matrix
260 //! The next PR scaling step
263 // Access to ISimulator data
264 //! Atom parameters for this domain.
265 const MDAtoms* mdAtoms_;
266 //! Manages wall cycle accounting.
267 gmx_wallcycle* wcycle_;
273 #endif // GMX_MODULARSIMULATOR_PROPAGATOR_H