include/mvdata.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
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  18  * of the License, or (at your option) any later version.
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  21  * scientific software is very special. Version control is crucial -
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  35
  36 #ifndef _mvdata_h
  37 #define _mvdata_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "typedefs.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 extern void bcast_ir_mtop(const t_commrec *cr,
  50                          t_inputrec *inputrec,gmx_mtop_t *mtop);
  51 /* Broadcasts ir and mtop from the master to all nodes in cr->mpi_comm_mygroup.
  52  */
  53
  54 extern void bcast_state_setup(const t_commrec *cr,t_state *state);
  55 /* Broadcasts the state sizes and flags
  56  * from the master to all nodes in cr->mpi_comm_mygroup.
  57  * The arrays are not broadcasted.
  58  */
  59
  60 extern void bcast_state(const t_commrec *cr,t_state *state,bool bAlloc);
  61 /* Broadcasts state from the master to all nodes in cr->mpi_comm_mygroup.
  62  * The arrays in state are allocated when bAlloc is TRUE.
  63  */
  64
  65
  66 /* Routines for particle decomposition only in mvxvf.c */
  67
  68 extern void move_cgcm(FILE *log,const t_commrec *cr,rvec cg_cm[]);
  69
  70 extern void move_rvecs(const t_commrec *cr,bool bForward,bool bSum,
  71                        int left,int right,rvec vecs[],rvec buf[],
  72                        int shift,t_nrnb *nrnb);
  73
  74 extern void move_reals(const t_commrec *cr,bool bForward,bool bSum,
  75                        int left,int right,real reals[],real buf[],
  76                        int shift,t_nrnb *nrnb);
  77
  78 extern void move_x(FILE *log,const t_commrec *cr,
  79                    int left,int right,rvec x[],t_nrnb *nrnb);
  80
  81 extern void move_rborn(FILE *log,const t_commrec *cr,
  82                        int left,int right,real rborn[],t_nrnb *nrnb);
  83
  84 extern void move_f(FILE *log,const t_commrec *cr,
  85                    int left,int right,rvec f[],rvec fadd[],
  86                    t_nrnb *nrnb);
  87
  88 extern void move_gpol(FILE *log,const t_commrec *cr,
  89                       int left,int right,real gpol[],real gpol_add[],
  90                       t_nrnb *nrnb);
  91
  92 #ifdef __cplusplus
  93 }
  94 #endif
  95
  96 #endif  /* _mvdata_h */