-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This file is part of GROMACS.
- * Copyright (c) 2012-
+ * Copyright (c) 2012,2013,2014, 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.
*
- * Written by the Gromacs development team under coordination of
- * David van der Spoel, Berk Hess, and Erik Lindahl.
- *
- * This library is free software; you can redistribute it and/or
+ * 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
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org
+ * GROMACS is distributed in the hope that it will be useful,
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+ * Lesser General Public License for more details.
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*
- * And Hey:
- * Gnomes, ROck Monsters And Chili Sauce
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+#include "nb_kernel.h"
#include <stdio.h>
#include <string.h>
-#include "nb_kernel.h"
-#include "smalloc.h"
-#include "string2.h"
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
/* Static data structures to find kernels */
{
unsigned int hash;
- hash = gmx_string_hash_func(arch,gmx_string_hash_init);
- hash = gmx_string_hash_func(elec,hash);
- hash = gmx_string_hash_func(elec_mod,hash);
- hash = gmx_string_hash_func(vdw,hash);
- hash = gmx_string_hash_func(vdw_mod,hash);
- hash = gmx_string_hash_func(geom,hash);
- hash = gmx_string_hash_func(other,hash);
- hash = gmx_string_hash_func(vf,hash);
+ hash = gmx_string_hash_func(arch, gmx_string_hash_init);
+ hash = gmx_string_hash_func(elec, hash);
+ hash = gmx_string_hash_func(elec_mod, hash);
+ hash = gmx_string_hash_func(vdw, hash);
+ hash = gmx_string_hash_func(vdw_mod, hash);
+ hash = gmx_string_hash_func(geom, hash);
+ hash = gmx_string_hash_func(other, hash);
+ hash = gmx_string_hash_func(vf, hash);
return hash;
}
nb_kernel_list_add_kernels(nb_kernel_info_t * new_kernel_list,
int new_kernel_list_size)
{
- srenew(kernel_list,kernel_list_size+new_kernel_list_size);
- memcpy(kernel_list+kernel_list_size,new_kernel_list,new_kernel_list_size*sizeof(nb_kernel_info_t));
+ srenew(kernel_list, kernel_list_size+new_kernel_list_size);
+ memcpy(kernel_list+kernel_list_size, new_kernel_list, new_kernel_list_size*sizeof(nb_kernel_info_t));
kernel_list_size += new_kernel_list_size;
}
unsigned int index;
kernel_list_hash_size = kernel_list_size*5;
- snew(kernel_list_hash,kernel_list_hash_size);
+ snew(kernel_list_hash, kernel_list_hash_size);
- for(i=0;i<kernel_list_hash_size;i++)
+ for (i = 0; i < kernel_list_hash_size; i++)
{
kernel_list_hash[i] = -1;
}
- for(i=0;i<kernel_list_size;i++)
+ for (i = 0; i < kernel_list_size; i++)
{
- index=nb_kernel_hash_func(kernel_list[i].architecture,
- kernel_list[i].electrostatics,
- kernel_list[i].electrostatics_modifier,
- kernel_list[i].vdw,
- kernel_list[i].vdw_modifier,
- kernel_list[i].geometry,
- kernel_list[i].other,
- kernel_list[i].vf) % kernel_list_hash_size;
+ index = nb_kernel_hash_func(kernel_list[i].architecture,
+ kernel_list[i].electrostatics,
+ kernel_list[i].electrostatics_modifier,
+ kernel_list[i].vdw,
+ kernel_list[i].vdw_modifier,
+ kernel_list[i].geometry,
+ kernel_list[i].other,
+ kernel_list[i].vf) % kernel_list_hash_size;
/* Check for collisions and advance if necessary */
- while( kernel_list_hash[index] != -1 )
+ while (kernel_list_hash[index] != -1)
{
index = (index+1) % kernel_list_hash_size;
}
nb_kernel_list_hash_destroy()
{
sfree(kernel_list_hash);
- kernel_list_hash = NULL;
+ kernel_list_hash = NULL;
kernel_list_hash_size = 0;
}
nb_kernel_t *
-nb_kernel_list_findkernel(FILE * log,
+nb_kernel_list_findkernel(FILE gmx_unused * log,
const char * arch,
const char * electrostatics,
const char * electrostatics_modifier,
unsigned int index;
nb_kernel_info_t * kernelinfo_ptr;
- if(kernel_list_hash_size==0)
+ if (kernel_list_hash_size == 0)
{
return NULL;
}
- index=nb_kernel_hash_func(arch,
- electrostatics,
- electrostatics_modifier,
- vdw,
- vdw_modifier,
- geometry,
- other,
- vf) % kernel_list_hash_size;
+ index = nb_kernel_hash_func(arch,
+ electrostatics,
+ electrostatics_modifier,
+ vdw,
+ vdw_modifier,
+ geometry,
+ other,
+ vf) % kernel_list_hash_size;
kernelinfo_ptr = NULL;
- while( (i=kernel_list_hash[index]) != -1)
+ while ( (i = kernel_list_hash[index]) != -1)
{
- if(!gmx_strcasecmp_min(kernel_list[i].architecture,arch) &&
- !gmx_strcasecmp_min(kernel_list[i].electrostatics,electrostatics) &&
- !gmx_strcasecmp_min(kernel_list[i].electrostatics_modifier,electrostatics_modifier) &&
- !gmx_strcasecmp_min(kernel_list[i].vdw,vdw) &&
- !gmx_strcasecmp_min(kernel_list[i].vdw_modifier,vdw_modifier) &&
- !gmx_strcasecmp_min(kernel_list[i].geometry,geometry) &&
- !gmx_strcasecmp_min(kernel_list[i].other,other) &&
- !gmx_strcasecmp_min(kernel_list[i].vf,vf))
+ if (!gmx_strcasecmp_min(kernel_list[i].architecture, arch) &&
+ !gmx_strcasecmp_min(kernel_list[i].electrostatics, electrostatics) &&
+ !gmx_strcasecmp_min(kernel_list[i].electrostatics_modifier, electrostatics_modifier) &&
+ !gmx_strcasecmp_min(kernel_list[i].vdw, vdw) &&
+ !gmx_strcasecmp_min(kernel_list[i].vdw_modifier, vdw_modifier) &&
+ !gmx_strcasecmp_min(kernel_list[i].geometry, geometry) &&
+ !gmx_strcasecmp_min(kernel_list[i].other, other) &&
+ !gmx_strcasecmp_min(kernel_list[i].vf, vf))
{
kernelinfo_ptr = kernel_list+i;
break;
index = (index+1) % kernel_list_hash_size;
}
- if(log && kernelinfo_ptr!=NULL)
+ if (debug && kernelinfo_ptr != NULL)
{
- fprintf(log,
+ fprintf(debug,
"NB kernel %s() with architecture '%s' used for neighborlist with\n"
" Elec: '%s', Modifier: '%s'\n"
" Vdw: '%s', Modifier: '%s'\n"
" Geom: '%s', Other: '%s', Calc: '%s'\n\n",
- kernelinfo_ptr->kernelname,arch,electrostatics,electrostatics_modifier,
- vdw,vdw_modifier,geometry,other,vf);
+ kernelinfo_ptr->kernelname, arch, electrostatics, electrostatics_modifier,
+ vdw, vdw_modifier, geometry, other, vf);
}
/* If we did not find any kernel the pointer will still be NULL */
- return (kernelinfo_ptr !=NULL) ? kernelinfo_ptr->kernelptr : NULL;
+ return (kernelinfo_ptr != NULL) ? kernelinfo_ptr->kernelptr : NULL;
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff