src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwNone_GeomP1P1_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_c
  35  * Electrostatics interaction: Coulomb
  36  * VdW interaction:            None
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwjidx0;
  59     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  60     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  61     real             velec,felec,velecsum,facel,crf,krf,krf2;
  62     real             *charge;
  63
  64     x                = xx[0];
  65     f                = ff[0];
  66
  67     nri              = nlist->nri;
  68     iinr             = nlist->iinr;
  69     jindex           = nlist->jindex;
  70     jjnr             = nlist->jjnr;
  71     shiftidx         = nlist->shift;
  72     gid              = nlist->gid;
  73     shiftvec         = fr->shift_vec[0];
  74     fshift           = fr->fshift[0];
  75     facel            = fr->epsfac;
  76     charge           = mdatoms->chargeA;
  77
  78     outeriter        = 0;
  79     inneriter        = 0;
  80
  81     /* Start outer loop over neighborlists */
  82     for(iidx=0; iidx<nri; iidx++)
  83     {
  84         /* Load shift vector for this list */
  85         i_shift_offset   = DIM*shiftidx[iidx];
  86         shX              = shiftvec[i_shift_offset+XX];
  87         shY              = shiftvec[i_shift_offset+YY];
  88         shZ              = shiftvec[i_shift_offset+ZZ];
  89
  90         /* Load limits for loop over neighbors */
  91         j_index_start    = jindex[iidx];
  92         j_index_end      = jindex[iidx+1];
  93
  94         /* Get outer coordinate index */
  95         inr              = iinr[iidx];
  96         i_coord_offset   = DIM*inr;
  97
  98         /* Load i particle coords and add shift vector */
  99         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 100         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 101         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 102
 103         fix0             = 0.0;
 104         fiy0             = 0.0;
 105         fiz0             = 0.0;
 106
 107         /* Load parameters for i particles */
 108         iq0              = facel*charge[inr+0];
 109
 110         /* Reset potential sums */
 111         velecsum         = 0.0;
 112
 113         /* Start inner kernel loop */
 114         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 115         {
 116             /* Get j neighbor index, and coordinate index */
 117             jnr              = jjnr[jidx];
 118             j_coord_offset   = DIM*jnr;
 119
 120             /* load j atom coordinates */
 121             jx0              = x[j_coord_offset+DIM*0+XX];
 122             jy0              = x[j_coord_offset+DIM*0+YY];
 123             jz0              = x[j_coord_offset+DIM*0+ZZ];
 124
 125             /* Calculate displacement vector */
 126             dx00             = ix0 - jx0;
 127             dy00             = iy0 - jy0;
 128             dz00             = iz0 - jz0;
 129
 130             /* Calculate squared distance and things based on it */
 131             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 132
 133             rinv00           = gmx_invsqrt(rsq00);
 134
 135             rinvsq00         = rinv00*rinv00;
 136
 137             /* Load parameters for j particles */
 138             jq0              = charge[jnr+0];
 139
 140             /**************************
 141              * CALCULATE INTERACTIONS *
 142              **************************/
 143
 144             qq00             = iq0*jq0;
 145
 146             /* COULOMB ELECTROSTATICS */
 147             velec            = qq00*rinv00;
 148             felec            = velec*rinvsq00;
 149
 150             /* Update potential sums from outer loop */
 151             velecsum        += velec;
 152
 153             fscal            = felec;
 154
 155             /* Calculate temporary vectorial force */
 156             tx               = fscal*dx00;
 157             ty               = fscal*dy00;
 158             tz               = fscal*dz00;
 159
 160             /* Update vectorial force */
 161             fix0            += tx;
 162             fiy0            += ty;
 163             fiz0            += tz;
 164             f[j_coord_offset+DIM*0+XX] -= tx;
 165             f[j_coord_offset+DIM*0+YY] -= ty;
 166             f[j_coord_offset+DIM*0+ZZ] -= tz;
 167
 168             /* Inner loop uses 28 flops */
 169         }
 170         /* End of innermost loop */
 171
 172         tx = ty = tz = 0;
 173         f[i_coord_offset+DIM*0+XX] += fix0;
 174         f[i_coord_offset+DIM*0+YY] += fiy0;
 175         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 176         tx                         += fix0;
 177         ty                         += fiy0;
 178         tz                         += fiz0;
 179         fshift[i_shift_offset+XX]  += tx;
 180         fshift[i_shift_offset+YY]  += ty;
 181         fshift[i_shift_offset+ZZ]  += tz;
 182
 183         ggid                        = gid[iidx];
 184         /* Update potential energies */
 185         kernel_data->energygrp_elec[ggid] += velecsum;
 186
 187         /* Increment number of inner iterations */
 188         inneriter                  += j_index_end - j_index_start;
 189
 190         /* Outer loop uses 14 flops */
 191     }
 192
 193     /* Increment number of outer iterations */
 194     outeriter        += nri;
 195
 196     /* Update outer/inner flops */
 197
 198     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*28);
 199 }
 200 /*
 201  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_c
 202  * Electrostatics interaction: Coulomb
 203  * VdW interaction:            None
 204  * Geometry:                   Particle-Particle
 205  * Calculate force/pot:        Force
 206  */
 207 void
 208 nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_c
 209                     (t_nblist * gmx_restrict                nlist,
 210                      rvec * gmx_restrict                    xx,
 211                      rvec * gmx_restrict                    ff,
 212                      t_forcerec * gmx_restrict              fr,
 213                      t_mdatoms * gmx_restrict               mdatoms,
 214                      nb_kernel_data_t * gmx_restrict        kernel_data,
 215                      t_nrnb * gmx_restrict                  nrnb)
 216 {
 217     int              i_shift_offset,i_coord_offset,j_coord_offset;
 218     int              j_index_start,j_index_end;
 219     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 220     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 221     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 222     real             *shiftvec,*fshift,*x,*f;
 223     int              vdwioffset0;
 224     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 225     int              vdwjidx0;
 226     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 227     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 228     real             velec,felec,velecsum,facel,crf,krf,krf2;
 229     real             *charge;
 230
 231     x                = xx[0];
 232     f                = ff[0];
 233
 234     nri              = nlist->nri;
 235     iinr             = nlist->iinr;
 236     jindex           = nlist->jindex;
 237     jjnr             = nlist->jjnr;
 238     shiftidx         = nlist->shift;
 239     gid              = nlist->gid;
 240     shiftvec         = fr->shift_vec[0];
 241     fshift           = fr->fshift[0];
 242     facel            = fr->epsfac;
 243     charge           = mdatoms->chargeA;
 244
 245     outeriter        = 0;
 246     inneriter        = 0;
 247
 248     /* Start outer loop over neighborlists */
 249     for(iidx=0; iidx<nri; iidx++)
 250     {
 251         /* Load shift vector for this list */
 252         i_shift_offset   = DIM*shiftidx[iidx];
 253         shX              = shiftvec[i_shift_offset+XX];
 254         shY              = shiftvec[i_shift_offset+YY];
 255         shZ              = shiftvec[i_shift_offset+ZZ];
 256
 257         /* Load limits for loop over neighbors */
 258         j_index_start    = jindex[iidx];
 259         j_index_end      = jindex[iidx+1];
 260
 261         /* Get outer coordinate index */
 262         inr              = iinr[iidx];
 263         i_coord_offset   = DIM*inr;
 264
 265         /* Load i particle coords and add shift vector */
 266         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 267         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 268         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 269
 270         fix0             = 0.0;
 271         fiy0             = 0.0;
 272         fiz0             = 0.0;
 273
 274         /* Load parameters for i particles */
 275         iq0              = facel*charge[inr+0];
 276
 277         /* Start inner kernel loop */
 278         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 279         {
 280             /* Get j neighbor index, and coordinate index */
 281             jnr              = jjnr[jidx];
 282             j_coord_offset   = DIM*jnr;
 283
 284             /* load j atom coordinates */
 285             jx0              = x[j_coord_offset+DIM*0+XX];
 286             jy0              = x[j_coord_offset+DIM*0+YY];
 287             jz0              = x[j_coord_offset+DIM*0+ZZ];
 288
 289             /* Calculate displacement vector */
 290             dx00             = ix0 - jx0;
 291             dy00             = iy0 - jy0;
 292             dz00             = iz0 - jz0;
 293
 294             /* Calculate squared distance and things based on it */
 295             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 296
 297             rinv00           = gmx_invsqrt(rsq00);
 298
 299             rinvsq00         = rinv00*rinv00;
 300
 301             /* Load parameters for j particles */
 302             jq0              = charge[jnr+0];
 303
 304             /**************************
 305              * CALCULATE INTERACTIONS *
 306              **************************/
 307
 308             qq00             = iq0*jq0;
 309
 310             /* COULOMB ELECTROSTATICS */
 311             velec            = qq00*rinv00;
 312             felec            = velec*rinvsq00;
 313
 314             fscal            = felec;
 315
 316             /* Calculate temporary vectorial force */
 317             tx               = fscal*dx00;
 318             ty               = fscal*dy00;
 319             tz               = fscal*dz00;
 320
 321             /* Update vectorial force */
 322             fix0            += tx;
 323             fiy0            += ty;
 324             fiz0            += tz;
 325             f[j_coord_offset+DIM*0+XX] -= tx;
 326             f[j_coord_offset+DIM*0+YY] -= ty;
 327             f[j_coord_offset+DIM*0+ZZ] -= tz;
 328
 329             /* Inner loop uses 27 flops */
 330         }
 331         /* End of innermost loop */
 332
 333         tx = ty = tz = 0;
 334         f[i_coord_offset+DIM*0+XX] += fix0;
 335         f[i_coord_offset+DIM*0+YY] += fiy0;
 336         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 337         tx                         += fix0;
 338         ty                         += fiy0;
 339         tz                         += fiz0;
 340         fshift[i_shift_offset+XX]  += tx;
 341         fshift[i_shift_offset+YY]  += ty;
 342         fshift[i_shift_offset+ZZ]  += tz;
 343
 344         /* Increment number of inner iterations */
 345         inneriter                  += j_index_end - j_index_start;
 346
 347         /* Outer loop uses 13 flops */
 348     }
 349
 350     /* Increment number of outer iterations */
 351     outeriter        += nri;
 352
 353     /* Update outer/inner flops */
 354
 355     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*27);
 356 }