src/gromacs/mdlib/stat.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2004, The GROMACS development team.
   6  * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
   7  * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
   8  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   9  * and including many others, as listed in the AUTHORS file in the
  10  * top-level source directory and at http://www.gromacs.org.
  11  *
  12  * GROMACS is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU Lesser General Public License
  14  * as published by the Free Software Foundation; either version 2.1
  15  * of the License, or (at your option) any later version.
  16  *
  17  * GROMACS is distributed in the hope that it will be useful,
  18  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  19  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  20  * Lesser General Public License for more details.
  21  *
  22  * You should have received a copy of the GNU Lesser General Public
  23  * License along with GROMACS; if not, see
  24  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  25  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  26  *
  27  * If you want to redistribute modifications to GROMACS, please
  28  * consider that scientific software is very special. Version
  29  * control is crucial - bugs must be traceable. We will be happy to
  30  * consider code for inclusion in the official distribution, but
  31  * derived work must not be called official GROMACS. Details are found
  32  * in the README & COPYING files - if they are missing, get the
  33  * official version at http://www.gromacs.org.
  34  *
  35  * To help us fund GROMACS development, we humbly ask that you cite
  36  * the research papers on the package. Check out http://www.gromacs.org.
  37  */
  38
  39 #ifndef GMX_MDLIB_STAT_H
  40 #define GMX_MDLIB_STAT_H
  41
  42 #include "gromacs/math/vectypes.h"
  43
  44 struct gmx_ekindata_t;
  45 struct gmx_enerdata_t;
  46 struct t_vcm;
  47 struct t_inputrec;
  48 struct t_commrec;
  49
  50 namespace gmx
  51 {
  52 class Constraints;
  53 }
  54
  55 typedef struct gmx_global_stat* gmx_global_stat_t;
  56
  57 gmx_global_stat_t global_stat_init(const t_inputrec* ir);
  58
  59 void global_stat_destroy(gmx_global_stat_t gs);
  60
  61 /*! \brief All-reduce energy-like quantities over cr->mpi_comm_mysim  */
  62 void global_stat(const gmx_global_stat*  gs,
  63                  const t_commrec*        cr,
  64                  gmx_enerdata_t*         enerd,
  65                  tensor                  fvir,
  66                  tensor                  svir,
  67                  const t_inputrec*       inputrec,
  68                  gmx_ekindata_t*         ekind,
  69                  const gmx::Constraints* constr,
  70                  t_vcm*                  vcm,
  71                  int                     nsig,
  72                  real*                   sig,
  73                  int*                    totalNumberOfBondedInteractions,
  74                  bool                    bSumEkinhOld,
  75                  int                     flags);
  76
  77 /*! \brief Returns TRUE if io should be done */
  78 inline bool do_per_step(int64_t step, int64_t nstep)
  79 {
  80     if (nstep != 0)
  81     {
  82         return (step % nstep) == 0;
  83     }
  84     else
  85     {
  86         return false;
  87     }
  88 }
  89
  90 #endif // GMX_MDLIB_STAT_H