From dab9e27d939a0db768528747fc1300dd4eca0f0c Mon Sep 17 00:00:00 2001
From: "M. Eric Irrgang" <ericirrgang@gmail.com>
Date: Thu, 23 Apr 2020 16:03:20 +0300
Subject: [PATCH] Interface for remaining SimulatorBuilder.add() methods.

Refs #3567
---
 src/gromacs/mdrun/runner.cpp         | 16 ++++++
 src/gromacs/mdrun/simulatorbuilder.h | 97 ++++++++++++++++++++++++++++++++++++
 2 files changed, 113 insertions(+)

diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
index 9dbda51700..600c3b0706 100644
--- a/src/gromacs/mdrun/runner.cpp
+++ b/src/gromacs/mdrun/runner.cpp
@@ -1638,6 +1638,22 @@ int Mdrunner::mdrunner()
         simulatorBuilder.add(SimulatorConfig(mdrunOptions, startingBehavior, &runScheduleWork));
 
 
+        simulatorBuilder.add(SimulatorEnv(fplog, cr, ms, mdlog, oenv));
+        simulatorBuilder.add(Profiling(&nrnb, walltime_accounting, wcycle));
+        simulatorBuilder.add(ConstraintsParam(
+                constr.get(), enforcedRotation ? enforcedRotation->getLegacyEnfrot() : nullptr,
+                vsite.get()));
+        // TODO: Separate `fr` to a separate add, and make the `build` handle the coupling sensibly.
+        simulatorBuilder.add(
+                LegacyInput(static_cast<int>(filenames.size()), filenames.data(), inputrec, fr));
+        simulatorBuilder.add(ReplicaExchangeParameters(replExParams));
+        simulatorBuilder.add(InteractiveMD(imdSession.get()));
+        simulatorBuilder.add(SimulatorModules(mdModules_->outputProvider(), mdModules_->notifier()));
+        simulatorBuilder.add(CenterOfMassPulling(pull_work));
+        // Todo move to an MDModule
+        simulatorBuilder.add(IonSwapping(swap));
+        simulatorBuilder.add(TopologyData(&mtop, mdAtoms.get()));
+
         // build and run simulator object based on user-input
         auto simulator = simulatorBuilder.build(
                 useModularSimulator, fplog, cr, ms, mdlog, static_cast<int>(filenames.size()),
diff --git a/src/gromacs/mdrun/simulatorbuilder.h b/src/gromacs/mdrun/simulatorbuilder.h
index 1401cf242b..df97f42b6f 100644
--- a/src/gromacs/mdrun/simulatorbuilder.h
+++ b/src/gromacs/mdrun/simulatorbuilder.h
@@ -125,6 +125,82 @@ struct SimulatorStateData
     SimulatorStateData(const SimulatorStateData& simulatorStateData) = default;
 };
 
+class SimulatorEnv
+{
+
+public:
+    SimulatorEnv(FILE gmx_unused* pFile,
+                 t_commrec gmx_unused* pCommrec,
+                 gmx_multisim_t gmx_unused* pMultisim,
+                 const MDLogger gmx_unused& logger,
+                 gmx_output_env_t gmx_unused* pEnv)
+    {
+    }
+};
+
+class Profiling
+{
+public:
+    Profiling(t_nrnb gmx_unused*      nrnb,
+              gmx_walltime_accounting gmx_unused* pAccounting,
+              gmx_wallcycle gmx_unused* pWallcycle)
+    {
+    }
+};
+
+class ConstraintsParam
+{
+public:
+    ConstraintsParam(Constraints gmx_unused* pConstraints,
+                     gmx_enfrot gmx_unused* pEnfrot,
+                     VirtualSitesHandler gmx_unused* pVsite)
+    {
+    }
+};
+
+class LegacyInput
+{
+public:
+    LegacyInput(int gmx_unused i,
+                const t_filenm gmx_unused* pFilenm,
+                t_inputrec gmx_unused* pInputrec,
+                t_forcerec gmx_unused* pForcerec)
+    {
+    }
+};
+
+class InteractiveMD
+{
+public:
+    explicit InteractiveMD(ImdSession gmx_unused* pSession) {}
+};
+
+class SimulatorModules
+{
+public:
+    SimulatorModules(IMDOutputProvider gmx_unused* pProvider, const MdModulesNotifier gmx_unused& notifier)
+    {
+    }
+};
+
+class CenterOfMassPulling
+{
+public:
+    explicit CenterOfMassPulling(pull_t gmx_unused* pPull) {}
+};
+
+class IonSwapping
+{
+public:
+    IonSwapping(t_swap gmx_unused* pSwap) {}
+};
+
+class TopologyData
+{
+public:
+    TopologyData(gmx_mtop_t gmx_unused* pMtop, MDAtoms gmx_unused* pAtoms) {}
+};
+
 /*! \libinternal
  * \brief Class preparing the creation of Simulator objects
  *
@@ -152,6 +228,27 @@ public:
         // but this may not be safe and may change in the future.
         simulatorConfig_ = std::make_unique<SimulatorConfig>(simulatorConfig);
     }
+
+    void add(SimulatorEnv&& /*unused*/) {}
+
+    void add(Profiling&& /*unused*/) {}
+
+    void add(ConstraintsParam&& /*unused*/) {}
+
+    void add(LegacyInput&& /*unused*/) {}
+
+    void add(ReplicaExchangeParameters&& /*unused*/) {}
+
+    void add(InteractiveMD&& /*unused*/) {}
+
+    void add(SimulatorModules&& /*unused*/) {}
+
+    void add(CenterOfMassPulling&& /*unused*/) {}
+
+    void add(IonSwapping&& /*unused*/) {}
+
+    void add(TopologyData&& /*unused*/) {}
+
     /*! \brief Build a Simulator object based on input data
      *
      * Return a pointer to a simulation object. The use of a parameter
-- 
2.11.4.GIT