src/gromacs/mdrun/legacysimulator.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2018,2019, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
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  35 /*! \internal
  36  * \brief Defines the dispatch function for the .mdp integrator field.
  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 #include "gmxpre.h"
  43
  44 #include "legacysimulator.h"
  45
  46 #include "gromacs/mdtypes/inputrec.h"
  47 #include "gromacs/mdtypes/md_enums.h"
  48 #include "gromacs/utility/exceptions.h"
  49
  50 namespace gmx
  51 {
  52 //! \brief Run the correct integrator function.
  53 void LegacySimulator::run()
  54 {
  55     switch (inputrec->eI)
  56     {
  57         case eiMD:
  58         case eiBD:
  59         case eiSD1:
  60         case eiVV:
  61         case eiVVAK:
  62             if (!EI_DYNAMICS(inputrec->eI))
  63             {
  64                 GMX_THROW(APIError("do_md integrator would be called for a non-dynamical integrator"));
  65             }
  66             if (doRerun)
  67             {
  68                 do_rerun();
  69             }
  70             else
  71             {
  72                 do_md();
  73             }
  74             break;
  75         case eiMimic:
  76             if (doRerun)
  77             {
  78                 do_rerun();
  79             }
  80             else
  81             {
  82                 do_mimic();
  83             }
  84             break;
  85         case eiSteep:
  86             do_steep();
  87             break;
  88         case eiCG:
  89             do_cg();
  90             break;
  91         case eiNM:
  92             do_nm();
  93             break;
  94         case eiLBFGS:
  95             do_lbfgs();
  96             break;
  97         case eiTPI:
  98         case eiTPIC:
  99             if (!EI_TPI(inputrec->eI))
 100             {
 101                 GMX_THROW(APIError("do_tpi integrator would be called for a non-TPI integrator"));
 102             }
 103             do_tpi();
 104             break;
 105         case eiSD2_REMOVED:
 106             GMX_THROW(NotImplementedError("SD2 integrator has been removed"));
 107         default:
 108             GMX_THROW(APIError("Non existing integrator selected"));
 109     }
 110 }
 111
 112 }  // namespace gmx