src/gromacs/mdrun/simulatorbuilder.cpp

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  35 /*! \internal \file
  36  * \brief Defines the simulator builder for mdrun
  37  *
  38  * \author Pascal Merz <pascal.merz@me.com>
  39  * \ingroup module_mdrun
  40  */
  41
  42 #include "simulatorbuilder.h"
  43
  44 #include <memory>
  45
  46 #include "gromacs/mdtypes/mdrunoptions.h"
  47 #include "gromacs/mdtypes/state.h"
  48 #include "gromacs/modularsimulator/modularsimulator.h"
  49 #include "gromacs/topology/topology.h"
  50
  51 #include "legacysimulator.h"
  52 #include "membedholder.h"
  53
  54
  55 namespace gmx
  56 {
  57
  58 //! \brief Build a Simulator object
  59 std::unique_ptr<ISimulator> SimulatorBuilder::build(bool                     useModularSimulator,
  60                                                     BoxDeformation*          deform,
  61                                                     IMDOutputProvider*       outputProvider,
  62                                                     const MdModulesNotifier& mdModulesNotifier,
  63                                                     ImdSession*              imdSession,
  64                                                     pull_t*                  pull_work,
  65                                                     t_swap*                  swap,
  66                                                     gmx_mtop_t*              top_global,
  67                                                     MDAtoms*                 mdAtoms,
  68                                                     const ReplicaExchangeParameters& replExParams)
  69 {
  70     // TODO: Reduce protocol complexity.
  71     //     Investigate individual paramters. Identify default-constructable parameters and clarify
  72     //     usage requirements.
  73     if (!stopHandlerBuilder_)
  74     {
  75         throw APIError("You must add a StopHandlerBuilder before calling build().");
  76     }
  77     if (!membedHolder_)
  78     {
  79         throw APIError("You must add a MembedHolder before calling build().");
  80     }
  81     if (!simulatorStateData_)
  82     {
  83         throw APIError("Simulator State Data has not been added to the builder");
  84     }
  85     if (!simulatorConfig_)
  86     {
  87         throw APIError("Simulator config should be set before building the simulator");
  88     }
  89     if (!simulatorEnv_)
  90     {
  91         throw APIError("You must add a SimulatorEnv before calling build().");
  92     }
  93     if (!profiling_)
  94     {
  95         throw APIError("You must add a Profiling before calling build().");
  96     }
  97     if (!constraintsParam_)
  98     {
  99         throw APIError("You must add a ConstraintsParam before calling build().");
 100     }
 101     if (!legacyInput_)
 102     {
 103         throw APIError("You must add a LegacyInput before calling build().");
 104     }
 105     if (!replicaExchangeParameters_)
 106     {
 107         throw APIError("You must add a ReplicaExchangeParameters before calling build().");
 108     }
 109     if (!interactiveMD_)
 110     {
 111         throw APIError("You must add a InteractiveMD before calling build().");
 112     }
 113     if (!simulatorModules_)
 114     {
 115         throw APIError("You must add a SimulatorModules before calling build().");
 116     }
 117     if (!centerOfMassPulling_)
 118     {
 119         throw APIError("You must add a CenterOfMassPulling before calling build().");
 120     }
 121     if (!ionSwapping_)
 122     {
 123         throw APIError("You must add a IonSwapping before calling build().");
 124     }
 125     if (!topologyData_)
 126     {
 127         throw APIError("You must add a TopologyData before calling build().");
 128     }
 129
 130     if (useModularSimulator)
 131     {
 132         // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
 133         return std::unique_ptr<ModularSimulator>(new ModularSimulator(
 134                 simulatorEnv_->fplog_, simulatorEnv_->commRec_, simulatorEnv_->multisimCommRec_,
 135                 simulatorEnv_->logger_, legacyInput_->numFile, legacyInput_->filenames,
 136                 simulatorEnv_->outputEnv_, simulatorConfig_->mdrunOptions_,
 137                 simulatorConfig_->startingBehavior_, constraintsParam_->vsite,
 138                 constraintsParam_->constr, constraintsParam_->enforcedRotation, deform,
 139                 outputProvider, mdModulesNotifier, legacyInput_->inputrec, imdSession, pull_work,
 140                 swap, top_global, simulatorStateData_->globalState_p,
 141                 simulatorStateData_->observablesHistory_p, mdAtoms, profiling_->nrnb,
 142                 profiling_->wallCycle, legacyInput_->forceRec, simulatorStateData_->enerdata_p,
 143                 simulatorStateData_->ekindata_p, simulatorConfig_->runScheduleWork_, replExParams,
 144                 membedHolder_->membed(), profiling_->walltimeAccounting,
 145                 std::move(stopHandlerBuilder_), simulatorConfig_->mdrunOptions_.rerun));
 146     }
 147     // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
 148     return std::unique_ptr<LegacySimulator>(new LegacySimulator(
 149             simulatorEnv_->fplog_, simulatorEnv_->commRec_, simulatorEnv_->multisimCommRec_,
 150             simulatorEnv_->logger_, legacyInput_->numFile, legacyInput_->filenames,
 151             simulatorEnv_->outputEnv_, simulatorConfig_->mdrunOptions_,
 152             simulatorConfig_->startingBehavior_, constraintsParam_->vsite,
 153             constraintsParam_->constr, constraintsParam_->enforcedRotation, deform,
 154             outputProvider, mdModulesNotifier, legacyInput_->inputrec, imdSession, pull_work,
 155             swap, top_global, simulatorStateData_->globalState_p,
 156             simulatorStateData_->observablesHistory_p, mdAtoms, profiling_->nrnb,
 157             profiling_->wallCycle, legacyInput_->forceRec, simulatorStateData_->enerdata_p,
 158             simulatorStateData_->ekindata_p, simulatorConfig_->runScheduleWork_, replExParams,
 159             membedHolder_->membed(), profiling_->walltimeAccounting,
 160             std::move(stopHandlerBuilder_), simulatorConfig_->mdrunOptions_.rerun));
 161 }
 162
 163 void SimulatorBuilder::add(MembedHolder&& membedHolder)
 164 {
 165     membedHolder_ = std::make_unique<MembedHolder>(std::move(membedHolder));
 166 }
 167
 168
 169 } // namespace gmx