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