/*
- *
- * 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) 2010,2014, 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.
- *
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, 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 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.
- *
- * For more info, check our website at http://www.gromacs.org
- *
- * And Hey:
- * GROningen Mixture of Alchemy and Childrens' Stories
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
/* This file is completely threadsafe - keep it that way! */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/rbin.h"
+#include "gromacs/utility/smalloc.h"
-#include "typedefs.h"
-#include "main.h"
-#include "network.h"
-#include "rbin.h"
-#include "smalloc.h"
-
t_bin *mk_bin(void)
{
- t_bin *b;
-
- snew(b,1);
-
- return b;
+ t_bin *b;
+
+ snew(b, 1);
+
+ return b;
}
void destroy_bin(t_bin *b)
{
- if (b->maxreal > 0) {
- sfree(b->rbuf);
- }
-
- sfree(b);
+ if (b->maxreal > 0)
+ {
+ sfree(b->rbuf);
+ }
+
+ sfree(b);
}
void reset_bin(t_bin *b)
{
- b->nreal = 0;
+ b->nreal = 0;
}
-int add_binr(t_bin *b,int nr,real r[])
+int add_binr(t_bin *b, int nr, real r[])
{
#define MULT 4
- int i,rest,index;
- double *rbuf;
-
- if (b->nreal+nr > b->maxreal) {
- b->maxreal=b->nreal+nr;
- rest=b->maxreal % MULT;
- if (rest != 0)
- b->maxreal+=MULT-rest;
- srenew(b->rbuf,b->maxreal);
- }
- /* Copy pointer */
- rbuf=b->rbuf+b->nreal;
- for(i=0; (i<nr); i++)
- rbuf[i]=r[i];
-
- index=b->nreal;
- b->nreal+=nr;
-
- return index;
+ int i, rest, index;
+ double *rbuf;
+
+ if (b->nreal+nr > b->maxreal)
+ {
+ b->maxreal = b->nreal+nr;
+ rest = b->maxreal % MULT;
+ if (rest != 0)
+ {
+ b->maxreal += MULT-rest;
+ }
+ srenew(b->rbuf, b->maxreal);
+ }
+ /* Copy pointer */
+ rbuf = b->rbuf+b->nreal;
+ for (i = 0; (i < nr); i++)
+ {
+ rbuf[i] = r[i];
+ }
+
+ index = b->nreal;
+ b->nreal += nr;
+
+ return index;
}
-int add_bind(t_bin *b,int nr,double r[])
+int add_bind(t_bin *b, int nr, double r[])
{
#define MULT 4
- int i,rest,index;
- double *rbuf;
-
- if (b->nreal+nr > b->maxreal) {
- b->maxreal=b->nreal+nr;
- rest=b->maxreal % MULT;
- if (rest != 0)
- b->maxreal+=MULT-rest;
- srenew(b->rbuf,b->maxreal);
- }
- /* Copy pointer */
- rbuf=b->rbuf+b->nreal;
- for(i=0; (i<nr); i++)
- rbuf[i]=r[i];
-
- index=b->nreal;
- b->nreal+=nr;
-
- return index;
+ int i, rest, index;
+ double *rbuf;
+
+ if (b->nreal+nr > b->maxreal)
+ {
+ b->maxreal = b->nreal+nr;
+ rest = b->maxreal % MULT;
+ if (rest != 0)
+ {
+ b->maxreal += MULT-rest;
+ }
+ srenew(b->rbuf, b->maxreal);
+ }
+ /* Copy pointer */
+ rbuf = b->rbuf+b->nreal;
+ for (i = 0; (i < nr); i++)
+ {
+ rbuf[i] = r[i];
+ }
+
+ index = b->nreal;
+ b->nreal += nr;
+
+ return index;
}
-void sum_bin(t_bin *b,t_commrec *cr)
+void sum_bin(t_bin *b, t_commrec *cr)
{
- int i;
-
- for(i=b->nreal; (i<b->maxreal); i++)
- b->rbuf[i]=0;
- gmx_sumd(b->maxreal,b->rbuf,cr);
+ int i;
+
+ for (i = b->nreal; (i < b->maxreal); i++)
+ {
+ b->rbuf[i] = 0;
+ }
+ gmx_sumd(b->maxreal, b->rbuf, cr);
}
-void extract_binr(t_bin *b,int index,int nr,real r[])
+void extract_binr(t_bin *b, int index, int nr, real r[])
{
- int i;
- double *rbuf;
-
- rbuf = b->rbuf+index;
- for(i=0; (i<nr); i++)
- r[i]=rbuf[i];
+ int i;
+ double *rbuf;
+
+ rbuf = b->rbuf+index;
+ for (i = 0; (i < nr); i++)
+ {
+ r[i] = rbuf[i];
+ }
}
-void extract_bind(t_bin *b,int index,int nr,double r[])
+void extract_bind(t_bin *b, int index, int nr, double r[])
{
- int i;
- double *rbuf;
-
- rbuf = b->rbuf+index;
- for(i=0; (i<nr); i++)
- r[i]=rbuf[i];
+ int i;
+ double *rbuf;
+
+ rbuf = b->rbuf+index;
+ for (i = 0; (i < nr); i++)
+ {
+ r[i] = rbuf[i];
+ }
}
#ifdef DEBUGRBIN
-int main(int argc,char *argv[])
+int main(int argc, char *argv[])
{
- t_commrec *cr;
- t_bin *rb;
- double *r;
- rvec *v;
- int k,i,ni,mi,n,m;
-
- cr=init_par(&argc,argv);
- n=strtol(argv[1],NULL,10);
- m=strtol(argv[2],NULL,10);
- fprintf(stdlog,"n=%d\n",n);
- rb=mk_bin();
- snew(r,n);
- snew(v,m);
-
- for(k=0; (k < 3); k++) {
- fprintf(stdlog,"\nk=%d\n",k);
- reset_bin(rb);
-
- for(i=0; (i<n); i++)
- r[i]=i+k;
- for(i=0; (i<m); i++) {
- v[i][XX]=4*i+k;
- v[i][YY]=4*i+k+1;
- v[i][ZZ]=4*i+k+2;
+ t_commrec *cr;
+ t_bin *rb;
+ double *r;
+ rvec *v;
+ int k, i, ni, mi, n, m;
+
+ cr = init_par(&argc, argv);
+ n = strtol(argv[1], NULL, 10);
+ m = strtol(argv[2], NULL, 10);
+ fprintf(stdlog, "n=%d\n", n);
+ rb = mk_bin();
+ snew(r, n);
+ snew(v, m);
+
+ for (k = 0; (k < 3); k++)
+ {
+ fprintf(stdlog, "\nk=%d\n", k);
+ reset_bin(rb);
+
+ for (i = 0; (i < n); i++)
+ {
+ r[i] = i+k;
+ }
+ for (i = 0; (i < m); i++)
+ {
+ v[i][XX] = 4*i+k;
+ v[i][YY] = 4*i+k+1;
+ v[i][ZZ] = 4*i+k+2;
+ }
+
+ ni = add_bind(stdlog, rb, n, r);
+ mi = add_binr(stdlog, rb, DIM*m, v[0]);
+
+ sum_bin(rb, cr);
+
+ extract_bind(rb, ni, n, r);
+ extract_binr(rb, mi, DIM*m, v[0]);
+
+ for (i = 0; (i < n); i++)
+ {
+ fprintf(stdlog, "r[%d] = %e\n", i, r[i]);
+ }
+ for (i = 0; (i < m); i++)
+ {
+ fprintf(stdlog, "v[%d] = (%e,%e,%e)\n", i, v[i][XX], v[i][YY], v[i][ZZ]);
+ }
}
+ fflush(stdlog);
- ni=add_bind(stdlog,rb,n,r);
- mi=add_binr(stdlog,rb,DIM*m,v[0]);
-
- sum_bin(rb,cr);
-
- extract_bind(rb,ni,n,r);
- extract_binr(rb,mi,DIM*m,v[0]);
-
- for(i=0; (i<n); i++)
- fprintf(stdlog,"r[%d] = %e\n",i,r[i]);
- for(i=0; (i<m); i++)
- fprintf(stdlog,"v[%d] = (%e,%e,%e)\n",i,v[i][XX],v[i][YY],v[i][ZZ]);
- }
- fflush(stdlog);
-
- return 0;
+ return 0;
}
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff