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/*
* $Id$
*
* This source code is part of
*
* G R O M A C S
*
* GROningen MAchine for Chemical Simulations
*
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
*
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
*
* For more info, check our website at http://www.gromacs.org
*
* And Hey:
* Gromacs Runs On Most of All Computer Systems
*/
#ifndef _split_h
#define _split_h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
/*
* Determine on which node a particle should reside and on which
* node is also should be available. The distribution algorithm
* should account for the actual ring architecture and how nodes
* are numbered. The typedef t_splitd has two separate structures that
* describe the distribution:
*
* The nodeinfo part describes which node containst which particles,
* while the nodeids part describes on which node(s) a particle can be
* found and what local particle number is assigned to it.
*
*/
#include <stdio.h>
#include "typedefs.h"
typedef enum {SPLIT_NONE,SPLIT_SORTX,SPLIT_REDUCE,SPLIT_NR} t_splitalg;
typedef struct
{
int hid;
atom_id *nodeid;
} t_nodeids;
typedef struct
{
int nr; /* Length of the long list. */
int *lst; /* The actual list. */
} t_nlist;
typedef struct
{
t_nlist home; /* List of home particles. */
} t_nodeinfo;
typedef struct
{
int nnodes; /* Number of nodes this splitinfo is for. */
t_nodeinfo *nodeinfo; /* Home and available particles for each node. */
int nnodeids; /* Number of particles this splitinfo is for. */
t_nodeids *nodeids; /* List of node id's for every particle, */
/* entry[nodeid] gives the local atom id (NO_ATID if*/
/* not available). Entry[MAXNODES] contains home */
/* node's id. */
} t_splitd;
extern void init_splitd(t_splitd *splitd,int nnodes,int nnodeids);
/*
* Initialises the splitd data structure for the specified number of
* nodes (nnodes) and number of atoms (nnodeids).
*/
extern void make_splitd(t_splitalg algorithm,int nnodes,t_topology *top,
rvec *x,t_splitd *splitd,char *loadfile);
/*
* Initialises the splitd data structure for the specified number of
* nodes (nnodes) and number of atoms (top) and fills it using
* the specified algorithm (algorithm):
*
* SPLIT_NONE : Generate partial systems by dividing it into nnodes
* consecutive, equal, parts without any intelligence.
* SPLIT_SORTX : Like SPLIT_NONE but sort the coordinates before
* dividing the system into nnodes consecutive, equal,
* parts.
* SPLIT_REDUCE : Like SPLIT_NONE but minimise the bond lengths, i.e
* invoke the reduce algorithm before dividing the
* system into nnodes consecutive, equal, parts.
*
* The topology (top) and the coordinates (x) are not modified. The
* calculations of bonded forces are assigned to the node with
* the highest id that has one of the needed particles as home particle.
*/
extern long wr_split(FILE *fp,t_splitd *splitd);
/*
* Writes the split descriptor (splitd) to the file specified by fp.
*/
extern long rd_split(FILE *fp,t_splitd *splitd);
/*
* Reads the split descriptor (splitd) from the file specified by fp.
*/
extern void rm_splitd(t_splitd *splitd);
/*
* Frees all allocated space for the splitd data structure.
*/
extern void pr_splitd(FILE *fp,int indent,char *title,t_splitd *splitd);
/*
* This routine prints out a (human) readable representation of
* the split descriptor to the file fp. Ident specifies the
* number of spaces the text should be indented. Title is used
* to print a header text.
*/
extern void split_topology(t_splitalg algorithm,int nnodes,t_topology *top,
rvec x[],char *loadfile);
/*
* Distributes the non-bonded forces defined in top over nnodes nodes
* using the algoritm specified by algorithm. The distribution is made
* by creating a split descriptor and then putting a bonded force on the
* highest home node number of the paricles involved.
*/
#endif /* _split_h */
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