From 518f2dc086a37ffeb8d973d565207b06f80a1cbf Mon Sep 17 00:00:00 2001 From: "M. Eric Irrgang" Date: Thu, 23 Apr 2020 17:58:11 +0300 Subject: [PATCH] Use SimulatorModules parameter. Refs #3567 --- src/gromacs/mdrun/runner.cpp | 5 ++--- src/gromacs/mdrun/simulatorbuilder.cpp | 28 +++++++++++++--------------- src/gromacs/mdrun/simulatorbuilder.h | 9 ++++++--- 3 files changed, 21 insertions(+), 21 deletions(-) diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp index 8600f2b2de..b07bd3f39e 100644 --- a/src/gromacs/mdrun/runner.cpp +++ b/src/gromacs/mdrun/runner.cpp @@ -1655,9 +1655,8 @@ int Mdrunner::mdrunner() simulatorBuilder.add(TopologyData(&mtop, mdAtoms.get())); // build and run simulator object based on user-input - auto simulator = simulatorBuilder.build(useModularSimulator, deform.get(), - mdModules_->outputProvider(), mdModules_->notifier(), - pull_work, swap, &mtop, mdAtoms.get(), replExParams); + auto simulator = simulatorBuilder.build(useModularSimulator, deform.get(), pull_work, swap, + &mtop, mdAtoms.get(), replExParams); simulator->run(); if (fr->pmePpCommGpu) diff --git a/src/gromacs/mdrun/simulatorbuilder.cpp b/src/gromacs/mdrun/simulatorbuilder.cpp index f99bee8a50..3c62377791 100644 --- a/src/gromacs/mdrun/simulatorbuilder.cpp +++ b/src/gromacs/mdrun/simulatorbuilder.cpp @@ -56,14 +56,12 @@ namespace gmx { //! \brief Build a Simulator object -std::unique_ptr SimulatorBuilder::build(bool useModularSimulator, - BoxDeformation* deform, - IMDOutputProvider* outputProvider, - const MdModulesNotifier& mdModulesNotifier, - pull_t* pull_work, - t_swap* swap, - gmx_mtop_t* top_global, - MDAtoms* mdAtoms, +std::unique_ptr SimulatorBuilder::build(bool useModularSimulator, + BoxDeformation* deform, + pull_t* pull_work, + t_swap* swap, + gmx_mtop_t* top_global, + MDAtoms* mdAtoms, const ReplicaExchangeParameters& replExParams) { // TODO: Reduce protocol complexity. @@ -133,10 +131,10 @@ std::unique_ptr SimulatorBuilder::build(bool use simulatorEnv_->fplog_, simulatorEnv_->commRec_, simulatorEnv_->multisimCommRec_, simulatorEnv_->logger_, legacyInput_->numFile, legacyInput_->filenames, simulatorEnv_->outputEnv_, simulatorConfig_->mdrunOptions_, - simulatorConfig_->startingBehavior_, constraintsParam_->vsite, - constraintsParam_->constr, constraintsParam_->enforcedRotation, deform, outputProvider, - mdModulesNotifier, legacyInput_->inputrec, interactiveMD_->imdSession, pull_work, - swap, top_global, simulatorStateData_->globalState_p, + simulatorConfig_->startingBehavior_, constraintsParam_->vsite, constraintsParam_->constr, + constraintsParam_->enforcedRotation, deform, simulatorModules_->outputProvider, + simulatorModules_->mdModulesNotifier, legacyInput_->inputrec, interactiveMD_->imdSession, + pull_work, swap, top_global, simulatorStateData_->globalState_p, simulatorStateData_->observablesHistory_p, mdAtoms, profiling_->nrnb, profiling_->wallCycle, legacyInput_->forceRec, simulatorStateData_->enerdata_p, simulatorStateData_->ekindata_p, simulatorConfig_->runScheduleWork_, replExParams, @@ -148,9 +146,9 @@ std::unique_ptr SimulatorBuilder::build(bool use simulatorEnv_->fplog_, simulatorEnv_->commRec_, simulatorEnv_->multisimCommRec_, simulatorEnv_->logger_, legacyInput_->numFile, legacyInput_->filenames, simulatorEnv_->outputEnv_, simulatorConfig_->mdrunOptions_, - simulatorConfig_->startingBehavior_, constraintsParam_->vsite, - constraintsParam_->constr, constraintsParam_->enforcedRotation, deform, - outputProvider, mdModulesNotifier, legacyInput_->inputrec, interactiveMD_->imdSession, pull_work, + simulatorConfig_->startingBehavior_, constraintsParam_->vsite, constraintsParam_->constr, + constraintsParam_->enforcedRotation, deform, simulatorModules_->outputProvider, + simulatorModules_->mdModulesNotifier, legacyInput_->inputrec, interactiveMD_->imdSession, pull_work, swap, top_global, simulatorStateData_->globalState_p, simulatorStateData_->observablesHistory_p, mdAtoms, profiling_->nrnb, profiling_->wallCycle, legacyInput_->forceRec, simulatorStateData_->enerdata_p, diff --git a/src/gromacs/mdrun/simulatorbuilder.h b/src/gromacs/mdrun/simulatorbuilder.h index 51068482eb..f94f7904e9 100644 --- a/src/gromacs/mdrun/simulatorbuilder.h +++ b/src/gromacs/mdrun/simulatorbuilder.h @@ -211,9 +211,14 @@ public: class SimulatorModules { public: - SimulatorModules(IMDOutputProvider gmx_unused* pProvider, const MdModulesNotifier gmx_unused& notifier) + SimulatorModules(IMDOutputProvider* mdOutputProvider, const MdModulesNotifier& notifier) : + outputProvider(mdOutputProvider), + mdModulesNotifier(notifier) { } + + IMDOutputProvider* outputProvider; + const MdModulesNotifier& mdModulesNotifier; }; class CenterOfMassPulling @@ -322,8 +327,6 @@ public: */ std::unique_ptr build(bool useModularSimulator, BoxDeformation* deform, - IMDOutputProvider* outputProvider, - const MdModulesNotifier& mdModulesNotifier, pull_t* pull_work, t_swap* swap, gmx_mtop_t* top_global, -- 2.11.4.GIT