/*
- *
- * 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.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* 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
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* 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.
- *
+ *
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+ * 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 http://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.
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+ * the research papers on the package. Check out http://www.gromacs.org.
*/
-#include "typedefs.h"
+#include "gromacs/legacyheaders/typedefs.h"
#ifdef __cplusplus
extern "C" {
#endif
-#define GRID_STDDEV_FAC sqrt(3)
-#define NSGRID_STDDEV_FAC 2.0
-/*
- * GRID_STDDEV_FAC * stddev is used to estimate the interaction density.
- * sqrt(3) gives a uniform load for a rectangular block of cg's.
- * For a sphere it is not a bad approximation for 4x1x1 up to 4x2x2.
+/*! \brief Used when estimating the interaction density.
+ *
+ * GRID_STDDEV_FAC * stddev estimates the interaction density. The
+ * value sqrt(3) == 1.73205080757 gives a uniform load for a
+ * rectangular 3D block of charge groups. For a sphere, it is not a
+ * bad approximation for 4x1x1 up to 4x2x2.
*
- * The extent of the neighborsearch grid is a bit larger than sqrt(3)
+ * \todo It would be nicer to use sqrt(3) here, when all code that
+ * #includes this file is in C++, which will let us cope with the
+ * std::sqrt<T> on Windows. */
+static const real GRID_STDDEV_FAC = 1.73205080757;
+
+/*! \brief The extent of the neighborsearch grid is a bit larger than sqrt(3)
* to account for less dense regions at the edges of the system.
*/
+static const real NSGRID_STDDEV_FAC = 2.0;
#define NSGRID_SIGNAL_MOVED_FAC 4
/* A cell index of NSGRID_SIGNAL_MOVED_FAC*ncells signals
* that a charge group moved to another DD domain.
*/
-t_grid *init_grid(FILE *fplog,t_forcerec *fr);
+t_grid *init_grid(FILE *fplog, t_forcerec *fr);
void done_grid(t_grid *grid);
-void get_nsgrid_boundaries(int nboundeddim,matrix box,
- gmx_domdec_t *dd,
- gmx_ddbox_t *ddbox,
- rvec *gr0,rvec *gr1,
- int ncg,rvec *cgcm,
- rvec grid_x0,rvec grid_x1,
- real *grid_density);
+void get_nsgrid_boundaries(int nboundeddim, matrix box,
+ gmx_domdec_t *dd,
+ gmx_ddbox_t *ddbox,
+ rvec *gr0, rvec *gr1,
+ int ncg, rvec *cgcm,
+ rvec grid_x0, rvec grid_x1,
+ real *grid_density);
/* Return the ns grid boundaries grid_x0 and grid_x1
* and the estimate for the grid density.
* For non-bounded dimensions the boundaries are determined
* on the edges are determined from cgcm.
*/
-void grid_first(FILE *log,t_grid *grid,
- gmx_domdec_t *dd,const gmx_ddbox_t *ddbox,
- int ePBC,matrix box,rvec izones_x0,rvec izones_x1,
- real rlong,real grid_density);
+void grid_first(FILE *log, t_grid *grid,
+ gmx_domdec_t *dd, const gmx_ddbox_t *ddbox, matrix box, rvec izones_x0, rvec izones_x1,
+ real rlong, real grid_density);
-void fill_grid(FILE *log,
- gmx_domdec_zones_t *dd_zones,
- t_grid *grid,int ncg_tot,
- int cg0,int cg1,rvec cg_cm[]);
+void fill_grid(gmx_domdec_zones_t *dd_zones,
+ t_grid *grid, int ncg_tot,
+ int cg0, int cg1, rvec cg_cm[]);
/* Allocates space on the grid for ncg_tot cg's.
* Fills the grid with cg's from cg0 to cg1.
* When cg0 is -1, contiues filling from grid->nr to cg1.
*/
-void calc_elemnr(FILE *log,t_grid *grid,int cg0,int cg1,int ncg);
+void calc_elemnr(t_grid *grid, int cg0, int cg1, int ncg);
void calc_ptrs(t_grid *grid);
-void grid_last(FILE *log,t_grid *grid,int cg0,int cg1,int ncg);
+void grid_last(t_grid *grid, int cg0, int cg1, int ncg);
-int xyz2ci_(int nry,int nrz,int x,int y,int z);
-#define xyz2ci(nry,nrz,x,y,z) ((nry)*(nrz)*(x)+(nrz)*(y)+(z))
+int xyz2ci_(int nry, int nrz, int x, int y, int z);
+#define xyz2ci(nry, nrz, x, y, z) ((nry)*(nrz)*(x)+(nrz)*(y)+(z))
/* Return the cell index */
-void ci2xyz(t_grid *grid,int i,int *x,int *y,int *z);
+void ci2xyz(t_grid *grid, int i, int *x, int *y, int *z);
-void check_grid(FILE *log,t_grid *grid);
+void check_grid(t_grid *grid);
-void print_grid(FILE *log,t_grid *grid);
-
-void mv_grid(t_commrec *cr,t_grid *grid);
-/* Move the grid over processors */
+void print_grid(FILE *log, t_grid *grid);
#ifdef __cplusplus
}
#endif
-
-
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff