src/gromacs/mdrun/integrator.h

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  35 /*! \internal
  36  * \brief Declares the integrator 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_INTEGRATOR_H
  43 #define GMX_MDRUN_INTEGRATOR_H
  44
  45 #include <cstdio>
  46
  47 #include <memory>
  48
  49 #include "gromacs/utility/basedefinitions.h"
  50 #include "gromacs/utility/real.h"
  51
  52 class energyhistory_t;
  53 struct gmx_enfrot;
  54 struct gmx_mtop_t;
  55 struct gmx_membed_t;
  56 struct gmx_multisim_t;
  57 struct gmx_output_env_t;
  58 struct gmx_vsite_t;
  59 struct gmx_wallcycle;
  60 struct gmx_walltime_accounting;
  61 struct MdrunOptions;
  62 struct ObservablesHistory;
  63 struct ReplicaExchangeParameters;
  64 struct t_commrec;
  65 struct t_fcdata;
  66 struct t_forcerec;
  67 struct t_filenm;
  68 struct t_inputrec;
  69 struct t_nrnb;
  70 class t_state;
  71
  72 namespace gmx
  73 {
  74
  75 class BoxDeformation;
  76 class Constraints;
  77 class PpForceWorkload;
  78 class IMDOutputProvider;
  79 class MDLogger;
  80 class MDAtoms;
  81 class StopHandlerBuilder;
  82
  83 //! Function type for integrator code.
  84 using IntegratorFunctionType = void();
  85
  86 /*! \internal
  87  * \brief Struct to handle setting up and running the different "integrators".
  88  *
  89  * This struct is a mere aggregate of parameters to pass to evaluate an
  90  * energy, so that future changes to names and types of them consume
  91  * less time when refactoring other code.
  92  *
  93  * Aggregate initialization is used, for which the chief risk is that
  94  * if a member is added at the end and not all initializer lists are
  95  * updated, then the member will be value initialized, which will
  96  * typically mean initialization to zero.
  97  *
  98  * Having multiple integrators as member functions isn't a good
  99  * design, and we definitely only intend one to be called, but the
 100  * goal is to make it easy to change the names and types of members
 101  * without having to make identical changes in several places in the
 102  * code. Once many of them have become modules, we should change this
 103  * approach.
 104  *
 105  * Note that the presence of const reference members means that the
 106  * default constructor would be implicitly deleted. But we only want
 107  * to make one of these when we know how to initialize these members,
 108  * so that is perfect. To ensure this remains true even if we would
 109  * remove those members, we explicitly delete this constructor.
 110  * Other constructors, copies and moves are OK. */
 111 struct Integrator
 112 {
 113     //! Handles logging.
 114     FILE                               *fplog;
 115     //! Handles communication.
 116     t_commrec                          *cr;
 117     //! Coordinates multi-simulations.
 118     const gmx_multisim_t               *ms;
 119     //! Handles logging.
 120     const MDLogger                     &mdlog;
 121     //! Count of input file options.
 122     int                                 nfile;
 123     //! Content of input file options.
 124     const t_filenm                     *fnm;
 125     //! Handles writing text output.
 126     const gmx_output_env_t             *oenv;
 127     //! Contains command-line options to mdrun.
 128     const MdrunOptions                 &mdrunOptions;
 129     //! Handles virtual sites.
 130     gmx_vsite_t                        *vsite;
 131     //! Handles constraints.
 132     Constraints                        *constr;
 133     //! Handles enforced rotation.
 134     gmx_enfrot                         *enforcedRotation;
 135     //! Handles box deformation.
 136     BoxDeformation                     *deform;
 137     //! Handles writing output files.
 138     IMDOutputProvider                  *outputProvider;
 139     //! Contains user input mdp options.
 140     t_inputrec                         *inputrec;
 141     //! Full system topology.
 142     gmx_mtop_t                         *top_global;
 143     //! Helper struct for force calculations.
 144     t_fcdata                           *fcd;
 145     //! Full simulation state (only non-nullptr on master rank).
 146     t_state                            *state_global;
 147     //! History of simulation observables.
 148     ObservablesHistory                 *observablesHistory;
 149     //! Atom parameters for this domain.
 150     MDAtoms                            *mdAtoms;
 151     //! Manages flop accounting.
 152     t_nrnb                             *nrnb;
 153     //! Manages wall cycle accounting.
 154     gmx_wallcycle                      *wcycle;
 155     //! Parameters for force calculations.
 156     t_forcerec                         *fr;
 157     //! Schedule of force-calculation work each step for this task.
 158     PpForceWorkload                    *ppForceWorkload;
 159     //! Parameters for replica exchange algorihtms.
 160     const ReplicaExchangeParameters    &replExParams;
 161     //! Parameters for membrane embedding.
 162     gmx_membed_t                       *membed;
 163     //! Manages wall time accounting.
 164     gmx_walltime_accounting            *walltime_accounting;
 165     //! Registers stop conditions
 166     std::unique_ptr<StopHandlerBuilder> stopHandlerBuilder;
 167     //! Implements the normal MD integrators.
 168     IntegratorFunctionType              do_md;
 169     //! Implements the rerun functionality.
 170     IntegratorFunctionType              do_rerun;
 171     //! Implements steepest descent EM.
 172     IntegratorFunctionType              do_steep;
 173     //! Implements conjugate gradient energy minimization
 174     IntegratorFunctionType              do_cg;
 175     //! Implements onjugate gradient energy minimization using the L-BFGS algorithm
 176     IntegratorFunctionType              do_lbfgs;
 177     //! Implements normal mode analysis
 178     IntegratorFunctionType              do_nm;
 179     //! Implements test particle insertion
 180     IntegratorFunctionType              do_tpi;
 181     //! Implements MiMiC QM/MM workflow
 182     IntegratorFunctionType              do_mimic;
 183     /*! \brief Function to run the correct IntegratorFunctionType,
 184      * based on the .mdp integrator field. */
 185     void run(unsigned int ei, bool doRerun);
 186     //! We only intend to construct such objects with an initializer list.
 187     Integrator() = delete;
 188 };
 189
 190 }      // namespace gmx
 191
 192 #endif // GMX_MDRUN_INTEGRATOR_H