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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 "statepropagatordata.h"
56 struct gmx_multisim_t;
62 ForceElement::ForceElement(
63 StatePropagatorData *statePropagatorData,
64 EnergyElement *energyElement,
68 const t_inputrec *inputrec,
69 const MDAtoms *mdAtoms,
73 gmx_wallcycle *wcycle,
74 MdrunScheduleWorkload *runScheduleWork,
76 ImdSession *imdSession,
79 nextEnergyCalculationStep_(-1),
80 nextVirialCalculationStep_(-1),
81 nextFreeEnergyCalculationStep_(-1),
82 statePropagatorData_(statePropagatorData),
83 energyElement_(energyElement),
84 localTopology_(nullptr),
85 isDynamicBox_(isDynamicBox),
86 ddBalanceRegionHandler_(cr),
96 imdSession_(imdSession),
97 pull_work_(pull_work),
99 runScheduleWork_(runScheduleWork)
104 void ForceElement::scheduleTask(
105 Step step, Time time,
106 const RegisterRunFunctionPtr ®isterRunFunction)
108 unsigned int flags = (
109 GMX_FORCE_STATECHANGED |
110 GMX_FORCE_ALLFORCES |
111 (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)(
118 std::make_unique<SimulatorRunFunction>(
119 [this, step, time, flags]()
120 {run(step, time, flags); }));
123 void ForceElement::elementSetup()
125 GMX_ASSERT(localTopology_, "Setup called before local topology was set.");
129 void ForceElement::run(Step step, Time time, unsigned int flags)
131 // Disabled functionality
133 gmx_edsam *ed = nullptr;
134 gmx_multisim_t *ms = nullptr;
135 gmx_enfrot *enforcedRotation = nullptr;
136 t_graph *graph = nullptr;
138 /* The coordinates (x) are shifted (to get whole molecules)
140 * This is parallelized as well, and does communication too.
141 * Check comments in sim_util.c
143 auto x = statePropagatorData_->positionsView();
144 auto forces = statePropagatorData_->forcesView();
145 auto box = statePropagatorData_->constBox();
146 history_t *hist = nullptr; // disabled
148 tensor force_vir = {{0}};
149 do_force(fplog_, cr_, ms, inputrec_, awh, enforcedRotation, imdSession_,
151 step, nrnb_, wcycle_, localTopology_,
153 forces, force_vir, mdAtoms_->mdatoms(), energyElement_->enerdata(), fcd_,
155 fr_, runScheduleWork_, vsite_, energyElement_->muTot(), time, ed,
156 static_cast<int>(flags), ddBalanceRegionHandler_);
157 energyElement_->addToForceVirial(force_vir, step);
160 void ForceElement::setTopology(const gmx_localtop_t *top)
162 localTopology_ = top;
165 SignallerCallbackPtr ForceElement::registerNSCallback()
167 return std::make_unique<SignallerCallback>(
168 [this](Step step, Time gmx_unused time)
169 {this->nextNSStep_ = step; });
172 SignallerCallbackPtr ForceElement::
173 registerEnergyCallback(EnergySignallerEvent event)
175 if (event == EnergySignallerEvent::energyCalculationStep)
177 return std::make_unique<SignallerCallback>(
178 [this](Step step, Time)
179 {nextEnergyCalculationStep_ = step; });
181 if (event == EnergySignallerEvent::virialCalculationStep)
183 return std::make_unique<SignallerCallback>(
184 [this](Step step, Time){nextVirialCalculationStep_ = step; });
186 if (event == EnergySignallerEvent::freeEnergyCalculationStep)
188 return std::make_unique<SignallerCallback>(
189 [this](Step step, Time){nextFreeEnergyCalculationStep_ = step; });