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