src/gromacs/gmxlib/nonbonded/nb_kernel.c

   1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
   2  *
   3  * This file is part of GROMACS.
   4  * Copyright (c) 2012-
   5  *
   6  * Written by the Gromacs development team under coordination of
   7  * David van der Spoel, Berk Hess, and Erik Lindahl.
   8  *
   9  * This library is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2
  12  * of the License, or (at your option) any later version.
  13  *
  14  * To help us fund GROMACS development, we humbly ask that you cite
  15  * the research papers on the package. Check out http://www.gromacs.org
  16  *
  17  * And Hey:
  18  * Gnomes, ROck Monsters And Chili Sauce
  19  */
  20 #ifdef HAVE_CONFIG_H
  21 #include <config.h>
  22 #endif
  23
  24
  25 #include <stdio.h>
  26 #include <string.h>
  27
  28 #include "nb_kernel.h"
  29 #include "smalloc.h"
  30 #include "string2.h"
  31
  32
  33 /* Static data structures to find kernels */
  34 static nb_kernel_info_t *   kernel_list           = NULL;
  35 static unsigned int         kernel_list_size      = 0;
  36 static int *                kernel_list_hash      = NULL;
  37 static unsigned int         kernel_list_hash_size = 0;
  38
  39 static unsigned int
  40 nb_kernel_hash_func(const char *   arch,
  41                     const char *   elec,
  42                     const char *   elec_mod,
  43                     const char *   vdw,
  44                     const char *   vdw_mod,
  45                     const char *   geom,
  46                     const char *   other,
  47                     const char *   vf)
  48 {
  49     unsigned int hash;
  50
  51     hash = gmx_string_hash_func(arch,gmx_string_hash_init);
  52     hash = gmx_string_hash_func(elec,hash);
  53     hash = gmx_string_hash_func(elec_mod,hash);
  54     hash = gmx_string_hash_func(vdw,hash);
  55     hash = gmx_string_hash_func(vdw_mod,hash);
  56     hash = gmx_string_hash_func(geom,hash);
  57     hash = gmx_string_hash_func(other,hash);
  58     hash = gmx_string_hash_func(vf,hash);
  59
  60     return hash;
  61 }
  62
  63 void
  64 nb_kernel_list_add_kernels(nb_kernel_info_t *   new_kernel_list,
  65                            int                  new_kernel_list_size)
  66 {
  67     srenew(kernel_list,kernel_list_size+new_kernel_list_size);
  68     memcpy(kernel_list+kernel_list_size,new_kernel_list,new_kernel_list_size*sizeof(nb_kernel_info_t));
  69     kernel_list_size += new_kernel_list_size;
  70 }
  71
  72
  73 int
  74 nb_kernel_list_hash_init(void)
  75 {
  76     unsigned int            i;
  77     unsigned int            index;
  78
  79     kernel_list_hash_size   = kernel_list_size*5;
  80     snew(kernel_list_hash,kernel_list_hash_size);
  81
  82     for(i=0;i<kernel_list_hash_size;i++)
  83     {
  84         kernel_list_hash[i] = -1;
  85     }
  86     for(i=0;i<kernel_list_size;i++)
  87     {
  88         index=nb_kernel_hash_func(kernel_list[i].architecture,
  89                                   kernel_list[i].electrostatics,
  90                                   kernel_list[i].electrostatics_modifier,
  91                                   kernel_list[i].vdw,
  92                                   kernel_list[i].vdw_modifier,
  93                                   kernel_list[i].geometry,
  94                                   kernel_list[i].other,
  95                                   kernel_list[i].vf) % kernel_list_hash_size;
  96
  97         /* Check for collisions and advance if necessary */
  98         while( kernel_list_hash[index] != -1 )
  99         {
 100             index = (index+1) % kernel_list_hash_size;
 101         }
 102
 103         kernel_list_hash[index] = i;
 104     }
 105     return 0;
 106 }
 107
 108 void
 109 nb_kernel_list_hash_destroy()
 110 {
 111     sfree(kernel_list_hash);
 112     kernel_list_hash = NULL;
 113     kernel_list_hash_size = 0;
 114 }
 115
 116
 117 nb_kernel_t *
 118 nb_kernel_list_findkernel(FILE *              log,
 119                           const char *        arch,
 120                           const char *        electrostatics,
 121                           const char *        electrostatics_modifier,
 122                           const char *        vdw,
 123                           const char *        vdw_modifier,
 124                           const char *        geometry,
 125                           const char *        other,
 126                           const char *        vf)
 127 {
 128     int                 i;
 129     unsigned int        index;
 130     nb_kernel_info_t *  kernelinfo_ptr;
 131
 132     if(kernel_list_hash_size==0)
 133     {
 134         return NULL;
 135     }
 136
 137     index=nb_kernel_hash_func(arch,
 138                               electrostatics,
 139                               electrostatics_modifier,
 140                               vdw,
 141                               vdw_modifier,
 142                               geometry,
 143                               other,
 144                               vf) % kernel_list_hash_size;
 145
 146     kernelinfo_ptr = NULL;
 147     while( (i=kernel_list_hash[index]) != -1)
 148     {
 149         if(!gmx_strcasecmp_min(kernel_list[i].architecture,arch) &&
 150            !gmx_strcasecmp_min(kernel_list[i].electrostatics,electrostatics) &&
 151            !gmx_strcasecmp_min(kernel_list[i].electrostatics_modifier,electrostatics_modifier) &&
 152            !gmx_strcasecmp_min(kernel_list[i].vdw,vdw) &&
 153            !gmx_strcasecmp_min(kernel_list[i].vdw_modifier,vdw_modifier) &&
 154            !gmx_strcasecmp_min(kernel_list[i].geometry,geometry) &&
 155            !gmx_strcasecmp_min(kernel_list[i].other,other) &&
 156            !gmx_strcasecmp_min(kernel_list[i].vf,vf))
 157         {
 158             kernelinfo_ptr = kernel_list+i;
 159             break;
 160         }
 161         index = (index+1) % kernel_list_hash_size;
 162     }
 163
 164     if(log && kernelinfo_ptr!=NULL)
 165     {
 166         fprintf(log,
 167                 "NB kernel %s() with architecture '%s' used for neighborlist with\n"
 168                 "    Elec: '%s', Modifier: '%s'\n"
 169                 "    Vdw:  '%s', Modifier: '%s'\n"
 170                 "    Geom: '%s', Other: '%s', Calc: '%s'\n\n",
 171                 kernelinfo_ptr->kernelname,arch,electrostatics,electrostatics_modifier,
 172                 vdw,vdw_modifier,geometry,other,vf);
 173     }
 174
 175     /* If we did not find any kernel the pointer will still be NULL */
 176     return (kernelinfo_ptr !=NULL) ? kernelinfo_ptr->kernelptr : NULL;
 177 }