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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 "freeenergyperturbationelement.h"
46 #include "gromacs/mdlib/md_support.h"
47 #include "gromacs/mdlib/mdatoms.h"
48 #include "gromacs/mdtypes/inputrec.h"
49 #include "gromacs/mdtypes/state.h"
54 FreeEnergyPerturbationElement::FreeEnergyPerturbationElement(FILE* fplog,
55 const t_inputrec* inputrec,
60 lambdasChange_(inputrec->fepvals->delta_lambda != 0),
67 initialize_lambdas(fplog_, *inputrec_, true, ¤tFEPState_, lambda_, lambda0_.data());
68 update_mdatoms(mdAtoms_->mdatoms(), lambda_[efptMASS]);
71 void FreeEnergyPerturbationElement::scheduleTask(Step step,
73 const RegisterRunFunctionPtr& registerRunFunction)
77 (*registerRunFunction)(
78 std::make_unique<SimulatorRunFunction>([this, step]() { updateLambdas(step); }));
82 void FreeEnergyPerturbationElement::updateLambdas(Step step)
84 // at beginning of step (if lambdas change...)
85 setCurrentLambdasLocal(step, inputrec_->fepvals, lambda0_.data(), lambda_, currentFEPState_);
86 update_mdatoms(mdAtoms_->mdatoms(), lambda_[efptMASS]);
89 ArrayRef<real> FreeEnergyPerturbationElement::lambdaView()
94 ArrayRef<const real> FreeEnergyPerturbationElement::constLambdaView()
99 int FreeEnergyPerturbationElement::currentFEPState()
101 return currentFEPState_;
104 void FreeEnergyPerturbationElement::writeCheckpoint(t_state* localState, t_state gmx_unused* globalState)
106 localState->fep_state = currentFEPState_;
107 localState->lambda = lambda_;
108 localState->flags |= (1U << estLAMBDA) | (1U << estFEPSTATE);