include/tgroup.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gromacs Runs On Most of All Computer Systems
  34  */
  35
  36 #ifndef _tgroup_h
  37 #define _tgroup_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "typedefs.h"
  44 #include "network.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50 extern void init_ekindata(FILE *log,gmx_mtop_t *mtop,t_grpopts *opts,
  51                           gmx_ekindata_t *ekind);
  52 /* Allocate memory and set the grpnr array. */
  53
  54 extern void done_ekindata(gmx_ekindata_t *ekind);
  55 /* Free the memory */
  56
  57 extern void accumulate_u(t_commrec *cr,t_grpopts *opts,
  58                          gmx_ekindata_t *ekind);
  59
  60 /*extern void accumulate_ekin(t_commrec *cr,t_grpopts *opts,t_groups *grps);*/
  61 /* Communicate subsystem - group velocities and subsystem ekin respectively
  62  * and sum them up. Return them in grps.
  63  */
  64
  65 extern real sum_ekin(t_grpopts *opts,gmx_ekindata_t *ekind, real *dekindlambda,
  66                      bool bEkinFullStep,bool bSaveEkinOld, bool bScaleEkin);
  67 /* Sum the group ekins into total ekin and calc temp per group,
  68  * return total temperature.
  69  */
  70
  71 extern void update_ekindata(int start,int homenr,gmx_ekindata_t *ekind,
  72                             t_grpopts *opts,rvec v[],t_mdatoms *md,real lambda,
  73                             bool bNEMD);
  74 /* Do the update of group velocities (if bNEMD) and
  75  * (partial) group ekin.
  76  */
  77
  78 #ifdef __cplusplus
  79 }
  80 #endif
  81
  82 #endif  /* _tgroup_h */