src/gromacs/mdrun/legacysimulator.h

   1 /*
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   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \internal
  36  * \brief Declares the simulator interface for mdrun
  37  *
  38  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  39  * \author Mark Abraham <mark.j.abraham@gmail.com>
  40  * \ingroup module_mdrun
  41  */
  42 #ifndef GMX_MDRUN_LEGACYSIMULATOR_H
  43 #define GMX_MDRUN_LEGACYSIMULATOR_H
  44
  45 #include <cstdio>
  46
  47 #include <memory>
  48
  49 #include "gromacs/utility/basedefinitions.h"
  50 #include "gromacs/utility/real.h"
  51
  52 #include "isimulator.h"
  53
  54 namespace gmx
  55 {
  56
  57 //! Function type for simulator code.
  58 using SimulatorFunctionType = void();
  59
  60 /*! \internal
  61  * \brief Struct to handle setting up and running the different simulation types.
  62  *
  63  * This struct is a mere aggregate of parameters to pass to run a
  64  * simulation, so that future changes to names and types of them consume
  65  * less time when refactoring other code.
  66  *
  67  * Having multiple simulation types as member functions isn't a good
  68  * design, and we definitely only intend one to be called, but the
  69  * goal is to make it easy to change the names and types of members
  70  * without having to make identical changes in several places in the
  71  * code. Once many of them have become modules, we should change this
  72  * approach.
  73  */
  74 class LegacySimulator : public ISimulator
  75 {
  76     private:
  77         //! Implements the normal MD simulations.
  78         SimulatorFunctionType               do_md;
  79         //! Implements the rerun functionality.
  80         SimulatorFunctionType               do_rerun;
  81         //! Implements steepest descent EM.
  82         SimulatorFunctionType               do_steep;
  83         //! Implements conjugate gradient energy minimization
  84         SimulatorFunctionType               do_cg;
  85         //! Implements onjugate gradient energy minimization using the L-BFGS algorithm
  86         SimulatorFunctionType               do_lbfgs;
  87         //! Implements normal mode analysis
  88         SimulatorFunctionType               do_nm;
  89         //! Implements test particle insertion
  90         SimulatorFunctionType               do_tpi;
  91         //! Implements MiMiC QM/MM workflow
  92         SimulatorFunctionType               do_mimic;
  93         // Use the constructor of the base class
  94         using ISimulator::ISimulator;
  95
  96     public:
  97         // Only builder can construct
  98         friend class SimulatorBuilder;
  99
 100         /*! \brief Function to run the correct SimulatorFunctionType,
 101          * based on the .mdp integrator field. */
 102         void run() override;
 103 };
 104
 105 }      // namespace gmx
 106
 107 #endif // GMX_MDRUN_LEGACYSIMULATOR_H