src/gromacs/modularsimulator/freeenergyperturbationdata.cpp

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  35 /*! \internal \file
  36  * \brief Defines the free energy perturbation element for the modular simulator
  37  *
  38  * \author Pascal Merz <pascal.merz@me.com>
  39  * \ingroup module_modularsimulator
  40  */
  41
  42 #include "gmxpre.h"
  43
  44 #include "freeenergyperturbationdata.h"
  45
  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
  56 #include "modularsimulator.h"
  57 #include "simulatoralgorithm.h"
  58
  59 namespace gmx
  60 {
  61
  62 FreeEnergyPerturbationData::FreeEnergyPerturbationData(FILE* fplog, const t_inputrec* inputrec, MDAtoms* mdAtoms) :
  63     element_(std::make_unique<Element>(this, inputrec->fepvals->delta_lambda)),
  64     lambda_(),
  65     currentFEPState_(0),
  66     fplog_(fplog),
  67     inputrec_(inputrec),
  68     mdAtoms_(mdAtoms)
  69 {
  70     lambda_.fill(0);
  71     // The legacy implementation only filled the lambda vector in state_global, which is only
  72     // available on master. We have the lambda vector available everywhere, so we pass a `true`
  73     // for isMaster on all ranks. See #3647.
  74     initialize_lambdas(fplog_, *inputrec_, true, &currentFEPState_, lambda_);
  75 }
  76
  77 void FreeEnergyPerturbationData::Element::scheduleTask(Step step,
  78                                                        Time gmx_unused            time,
  79                                                        const RegisterRunFunction& registerRunFunction)
  80 {
  81     if (lambdasChange_)
  82     {
  83         registerRunFunction([this, step]() { freeEnergyPerturbationData_->updateLambdas(step); });
  84     }
  85 }
  86
  87 void FreeEnergyPerturbationData::updateLambdas(Step step)
  88 {
  89     // at beginning of step (if lambdas change...)
  90     lambda_ = currentLambdas(step, *(inputrec_->fepvals), currentFEPState_);
  91     updateMDAtoms();
  92 }
  93
  94 ArrayRef<real> FreeEnergyPerturbationData::lambdaView()
  95 {
  96     return lambda_;
  97 }
  98
  99 ArrayRef<const real> FreeEnergyPerturbationData::constLambdaView()
 100 {
 101     return lambda_;
 102 }
 103
 104 int FreeEnergyPerturbationData::currentFEPState()
 105 {
 106     return currentFEPState_;
 107 }
 108
 109 void FreeEnergyPerturbationData::updateMDAtoms()
 110 {
 111     update_mdatoms(mdAtoms_->mdatoms(), lambda_[efptMASS]);
 112 }
 113
 114 namespace
 115 {
 116 /*!
 117  * \brief Enum describing the contents FreeEnergyPerturbationData::Element writes to modular checkpoint
 118  *
 119  * When changing the checkpoint content, add a new element just above Count, and adjust the
 120  * checkpoint functionality.
 121  */
 122 enum class CheckpointVersion
 123 {
 124     Base, //!< First version of modular checkpointing
 125     Count //!< Number of entries. Add new versions right above this!
 126 };
 127 constexpr auto c_currentVersion = CheckpointVersion(int(CheckpointVersion::Count) - 1);
 128 } // namespace
 129
 130 template<CheckpointDataOperation operation>
 131 void FreeEnergyPerturbationData::Element::doCheckpointData(CheckpointData<operation>* checkpointData)
 132 {
 133     checkpointVersion(checkpointData, "FreeEnergyPerturbationData version", c_currentVersion);
 134
 135     checkpointData->scalar("current FEP state", &freeEnergyPerturbationData_->currentFEPState_);
 136     checkpointData->arrayRef("lambda vector",
 137                              makeCheckpointArrayRef<operation>(freeEnergyPerturbationData_->lambda_));
 138 }
 139
 140 void FreeEnergyPerturbationData::Element::saveCheckpointState(std::optional<WriteCheckpointData> checkpointData,
 141                                                               const t_commrec*                   cr)
 142 {
 143     if (MASTER(cr))
 144     {
 145         doCheckpointData<CheckpointDataOperation::Write>(&checkpointData.value());
 146     }
 147 }
 148
 149 void FreeEnergyPerturbationData::Element::restoreCheckpointState(std::optional<ReadCheckpointData> checkpointData,
 150                                                                  const t_commrec* cr)
 151 {
 152     if (MASTER(cr))
 153     {
 154         doCheckpointData<CheckpointDataOperation::Read>(&checkpointData.value());
 155     }
 156     if (DOMAINDECOMP(cr))
 157     {
 158         dd_bcast(cr->dd, sizeof(int), &freeEnergyPerturbationData_->currentFEPState_);
 159         dd_bcast(cr->dd, freeEnergyPerturbationData_->lambda_.size() * sizeof(real),
 160                  freeEnergyPerturbationData_->lambda_.data());
 161     }
 162 }
 163
 164 const std::string& FreeEnergyPerturbationData::Element::clientID()
 165 {
 166     return identifier_;
 167 }
 168
 169 FreeEnergyPerturbationData::Element::Element(FreeEnergyPerturbationData* freeEnergyPerturbationElement,
 170                                              double                      deltaLambda) :
 171     freeEnergyPerturbationData_(freeEnergyPerturbationElement),
 172     lambdasChange_(deltaLambda != 0)
 173 {
 174 }
 175
 176 void FreeEnergyPerturbationData::Element::elementSetup()
 177 {
 178     freeEnergyPerturbationData_->updateMDAtoms();
 179 }
 180
 181 FreeEnergyPerturbationData::Element* FreeEnergyPerturbationData::element()
 182 {
 183     return element_.get();
 184 }
 185
 186 ISimulatorElement* FreeEnergyPerturbationData::Element::getElementPointerImpl(
 187         LegacySimulatorData gmx_unused*        legacySimulatorData,
 188         ModularSimulatorAlgorithmBuilderHelper gmx_unused* builderHelper,
 189         StatePropagatorData gmx_unused* statePropagatorData,
 190         EnergyData gmx_unused*      energyData,
 191         FreeEnergyPerturbationData* freeEnergyPerturbationData,
 192         GlobalCommunicationHelper gmx_unused* globalCommunicationHelper)
 193 {
 194     return freeEnergyPerturbationData->element();
 195 }
 196
 197 } // namespace gmx