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36 * \brief Defines the force element for the modular simulator
38 * \author Pascal Merz <pascal.merz@me.com>
39 * \ingroup module_modularsimulator
44 #include "forceelement.h"
46 #include "gromacs/math/vectypes.h"
47 #include "gromacs/mdlib/force.h"
48 #include "gromacs/mdlib/force_flags.h"
49 #include "gromacs/mdlib/mdatoms.h"
51 #include "energyelement.h"
52 #include "freeenergyperturbationelement.h"
53 #include "statepropagatordata.h"
57 struct gmx_multisim_t;
63 ForceElement::ForceElement(StatePropagatorData* statePropagatorData,
64 EnergyElement* energyElement,
65 FreeEnergyPerturbationElement* freeEnergyPerturbationElement,
69 const t_inputrec* inputrec,
70 const MDAtoms* mdAtoms,
74 gmx_wallcycle* wcycle,
75 MdrunScheduleWorkload* runScheduleWork,
77 ImdSession* imdSession,
79 gmx_enfrot* enforcedRotation) :
81 nextEnergyCalculationStep_(-1),
82 nextVirialCalculationStep_(-1),
83 nextFreeEnergyCalculationStep_(-1),
84 statePropagatorData_(statePropagatorData),
85 energyElement_(energyElement),
86 freeEnergyPerturbationElement_(freeEnergyPerturbationElement),
87 localTopology_(nullptr),
88 isDynamicBox_(isDynamicBox),
89 ddBalanceRegionHandler_(cr),
99 imdSession_(imdSession),
100 pull_work_(pull_work),
102 runScheduleWork_(runScheduleWork),
103 enforcedRotation_(enforcedRotation)
108 void ForceElement::scheduleTask(Step step, Time time, const RegisterRunFunctionPtr& registerRunFunction)
111 (GMX_FORCE_STATECHANGED | GMX_FORCE_ALLFORCES | (isDynamicBox_ ? GMX_FORCE_DYNAMICBOX : 0)
112 | (nextVirialCalculationStep_ == step ? GMX_FORCE_VIRIAL : 0)
113 | (nextEnergyCalculationStep_ == step ? GMX_FORCE_ENERGY : 0)
114 | (nextFreeEnergyCalculationStep_ == step ? GMX_FORCE_DHDL : 0)
115 | (nextNSStep_ == step ? GMX_FORCE_NS : 0));
117 (*registerRunFunction)(std::make_unique<SimulatorRunFunction>(
118 [this, step, time, flags]() { run(step, time, flags); }));
121 void ForceElement::elementSetup()
123 GMX_ASSERT(localTopology_, "Setup called before local topology was set.");
126 void ForceElement::run(Step step, Time time, unsigned int flags)
128 // Disabled functionality
130 gmx_edsam* ed = nullptr;
131 gmx_multisim_t* ms = nullptr;
132 t_graph* graph = nullptr;
134 /* The coordinates (x) are shifted (to get whole molecules)
136 * This is parallelized as well, and does communication too.
137 * Check comments in sim_util.c
139 auto x = statePropagatorData_->positionsView();
140 auto forces = statePropagatorData_->forcesView();
141 auto box = statePropagatorData_->constBox();
142 history_t* hist = nullptr; // disabled
144 tensor force_vir = { { 0 } };
145 // TODO: Make lambda const (needs some adjustments in lower force routines)
146 ArrayRef<real> lambda =
147 freeEnergyPerturbationElement_ ? freeEnergyPerturbationElement_->lambdaView() : lambda_;
149 do_force(fplog_, cr_, ms, inputrec_, awh, enforcedRotation_, imdSession_, pull_work_, step,
150 nrnb_, wcycle_, localTopology_, box, x, hist, forces, force_vir, mdAtoms_->mdatoms(),
151 energyElement_->enerdata(), fcd_, lambda, graph, fr_, runScheduleWork_, vsite_,
152 energyElement_->muTot(), time, ed, static_cast<int>(flags), ddBalanceRegionHandler_);
153 energyElement_->addToForceVirial(force_vir, step);
156 void ForceElement::setTopology(const gmx_localtop_t* top)
158 localTopology_ = top;
161 SignallerCallbackPtr ForceElement::registerNSCallback()
163 return std::make_unique<SignallerCallback>(
164 [this](Step step, Time gmx_unused time) { this->nextNSStep_ = step; });
167 SignallerCallbackPtr ForceElement::registerEnergyCallback(EnergySignallerEvent event)
169 if (event == EnergySignallerEvent::EnergyCalculationStep)
171 return std::make_unique<SignallerCallback>(
172 [this](Step step, Time /*unused*/) { nextEnergyCalculationStep_ = step; });
174 if (event == EnergySignallerEvent::VirialCalculationStep)
176 return std::make_unique<SignallerCallback>(
177 [this](Step step, Time /*unused*/) { nextVirialCalculationStep_ = step; });
179 if (event == EnergySignallerEvent::FreeEnergyCalculationStep)
181 return std::make_unique<SignallerCallback>(
182 [this](Step step, Time /*unused*/) { nextFreeEnergyCalculationStep_ = step; });