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36 * \brief Defines the free energy perturbation element for the modular simulator
38 * \author Pascal Merz <pascal.merz@me.com>
39 * \ingroup module_modularsimulator
44 #include "freeenergyperturbationdata.h"
46 #include "gromacs/domdec/domdec_network.h"
47 #include "gromacs/mdlib/freeenergyparameters.h"
48 #include "gromacs/mdlib/md_support.h"
49 #include "gromacs/mdlib/mdatoms.h"
50 #include "gromacs/mdtypes/checkpointdata.h"
51 #include "gromacs/mdtypes/commrec.h"
52 #include "gromacs/mdtypes/inputrec.h"
53 #include "gromacs/mdtypes/mdatom.h"
54 #include "gromacs/mdtypes/state.h"
55 #include "gromacs/trajectory/trajectoryframe.h"
57 #include "modularsimulator.h"
58 #include "simulatoralgorithm.h"
63 FreeEnergyPerturbationData::FreeEnergyPerturbationData(FILE* fplog, const t_inputrec& inputrec, MDAtoms* mdAtoms) :
64 element_(std::make_unique<Element>(this, inputrec.fepvals->delta_lambda)),
71 std::fill(lambda_.begin(), lambda_.end(), 0);
72 // The legacy implementation only filled the lambda vector in state_global, which is only
73 // available on master. We have the lambda vector available everywhere, so we pass a `true`
74 // for isMaster on all ranks. See #3647.
75 initialize_lambdas(fplog_,
79 inputrec_.simtempvals->temperatures,
80 gmx::arrayRefFromArray(inputrec_.opts.ref_t, inputrec_.opts.ngtc),
86 void FreeEnergyPerturbationData::Element::scheduleTask(Step step,
88 const RegisterRunFunction& registerRunFunction)
92 registerRunFunction([this, step]() { freeEnergyPerturbationData_->updateLambdas(step); });
96 void FreeEnergyPerturbationData::updateLambdas(Step step)
98 // at beginning of step (if lambdas change...)
99 lambda_ = currentLambdas(step, *(inputrec_.fepvals), currentFEPState_);
103 ArrayRef<real> FreeEnergyPerturbationData::lambdaView()
108 ArrayRef<const real> FreeEnergyPerturbationData::constLambdaView()
113 int FreeEnergyPerturbationData::currentFEPState()
115 return currentFEPState_;
118 void FreeEnergyPerturbationData::updateMDAtoms()
120 update_mdatoms(mdAtoms_->mdatoms(), lambda_[FreeEnergyPerturbationCouplingType::Mass]);
126 * \brief Enum describing the contents FreeEnergyPerturbationData::Element writes to modular checkpoint
128 * When changing the checkpoint content, add a new element just above Count, and adjust the
129 * checkpoint functionality.
131 enum class CheckpointVersion
133 Base, //!< First version of modular checkpointing
134 Count //!< Number of entries. Add new versions right above this!
136 constexpr auto c_currentVersion = CheckpointVersion(int(CheckpointVersion::Count) - 1);
139 template<CheckpointDataOperation operation>
140 void FreeEnergyPerturbationData::doCheckpointData(CheckpointData<operation>* checkpointData)
142 checkpointVersion(checkpointData, "FreeEnergyPerturbationData version", c_currentVersion);
144 checkpointData->scalar("current FEP state", ¤tFEPState_);
145 checkpointData->arrayRef("lambda vector", makeCheckpointArrayRef<operation>(lambda_));
148 void FreeEnergyPerturbationData::Element::saveCheckpointState(std::optional<WriteCheckpointData> checkpointData,
153 freeEnergyPerturbationData_->doCheckpointData<CheckpointDataOperation::Write>(
154 &checkpointData.value());
158 void FreeEnergyPerturbationData::Element::restoreCheckpointState(std::optional<ReadCheckpointData> checkpointData,
163 freeEnergyPerturbationData_->doCheckpointData<CheckpointDataOperation::Read>(
164 &checkpointData.value());
166 if (DOMAINDECOMP(cr))
168 dd_bcast(cr->dd, sizeof(int), &freeEnergyPerturbationData_->currentFEPState_);
170 ssize(freeEnergyPerturbationData_->lambda_) * int(sizeof(real)),
171 freeEnergyPerturbationData_->lambda_.data());
175 const std::string& FreeEnergyPerturbationData::Element::clientID()
177 return FreeEnergyPerturbationData::checkpointID();
180 FreeEnergyPerturbationData::Element::Element(FreeEnergyPerturbationData* freeEnergyPerturbationElement,
181 double deltaLambda) :
182 freeEnergyPerturbationData_(freeEnergyPerturbationElement), lambdasChange_(deltaLambda != 0)
186 void FreeEnergyPerturbationData::Element::elementSetup()
188 freeEnergyPerturbationData_->updateMDAtoms();
191 FreeEnergyPerturbationData::Element* FreeEnergyPerturbationData::element()
193 return element_.get();
196 ISimulatorElement* FreeEnergyPerturbationData::Element::getElementPointerImpl(
197 LegacySimulatorData gmx_unused* legacySimulatorData,
198 ModularSimulatorAlgorithmBuilderHelper gmx_unused* builderHelper,
199 StatePropagatorData gmx_unused* statePropagatorData,
200 EnergyData gmx_unused* energyData,
201 FreeEnergyPerturbationData* freeEnergyPerturbationData,
202 GlobalCommunicationHelper gmx_unused* globalCommunicationHelper)
204 return freeEnergyPerturbationData->element();
207 void FreeEnergyPerturbationData::readCheckpointToTrxFrame(t_trxframe* trxFrame,
208 std::optional<ReadCheckpointData> readCheckpointData)
210 if (readCheckpointData)
212 FreeEnergyPerturbationData freeEnergyPerturbationData(nullptr, t_inputrec(), nullptr);
213 freeEnergyPerturbationData.doCheckpointData(&readCheckpointData.value());
214 trxFrame->lambda = freeEnergyPerturbationData.lambda_[FreeEnergyPerturbationCouplingType::Fep];
215 trxFrame->fep_state = freeEnergyPerturbationData.currentFEPState_;
219 trxFrame->lambda = 0;
220 trxFrame->fep_state = 0;
222 trxFrame->bLambda = true;
225 const std::string& FreeEnergyPerturbationData::checkpointID()
227 static const std::string identifier = "FreeEnergyPerturbationData";