src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_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_ElecEw_VdwNone_GeomP1P1_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            None
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEw_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     int              ewitab;
  64     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  65     real             *ewtab;
  66
  67     x                = xx[0];
  68     f                = ff[0];
  69
  70     nri              = nlist->nri;
  71     iinr             = nlist->iinr;
  72     jindex           = nlist->jindex;
  73     jjnr             = nlist->jjnr;
  74     shiftidx         = nlist->shift;
  75     gid              = nlist->gid;
  76     shiftvec         = fr->shift_vec[0];
  77     fshift           = fr->fshift[0];
  78     facel            = fr->epsfac;
  79     charge           = mdatoms->chargeA;
  80
  81     sh_ewald         = fr->ic->sh_ewald;
  82     ewtab            = fr->ic->tabq_coul_FDV0;
  83     ewtabscale       = fr->ic->tabq_scale;
  84     ewtabhalfspace   = 0.5/ewtabscale;
  85
  86     outeriter        = 0;
  87     inneriter        = 0;
  88
  89     /* Start outer loop over neighborlists */
  90     for(iidx=0; iidx<nri; iidx++)
  91     {
  92         /* Load shift vector for this list */
  93         i_shift_offset   = DIM*shiftidx[iidx];
  94         shX              = shiftvec[i_shift_offset+XX];
  95         shY              = shiftvec[i_shift_offset+YY];
  96         shZ              = shiftvec[i_shift_offset+ZZ];
  97
  98         /* Load limits for loop over neighbors */
  99         j_index_start    = jindex[iidx];
 100         j_index_end      = jindex[iidx+1];
 101
 102         /* Get outer coordinate index */
 103         inr              = iinr[iidx];
 104         i_coord_offset   = DIM*inr;
 105
 106         /* Load i particle coords and add shift vector */
 107         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 108         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 109         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 110
 111         fix0             = 0.0;
 112         fiy0             = 0.0;
 113         fiz0             = 0.0;
 114
 115         /* Load parameters for i particles */
 116         iq0              = facel*charge[inr+0];
 117
 118         /* Reset potential sums */
 119         velecsum         = 0.0;
 120
 121         /* Start inner kernel loop */
 122         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 123         {
 124             /* Get j neighbor index, and coordinate index */
 125             jnr              = jjnr[jidx];
 126             j_coord_offset   = DIM*jnr;
 127
 128             /* load j atom coordinates */
 129             jx0              = x[j_coord_offset+DIM*0+XX];
 130             jy0              = x[j_coord_offset+DIM*0+YY];
 131             jz0              = x[j_coord_offset+DIM*0+ZZ];
 132
 133             /* Calculate displacement vector */
 134             dx00             = ix0 - jx0;
 135             dy00             = iy0 - jy0;
 136             dz00             = iz0 - jz0;
 137
 138             /* Calculate squared distance and things based on it */
 139             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 140
 141             rinv00           = gmx_invsqrt(rsq00);
 142
 143             rinvsq00         = rinv00*rinv00;
 144
 145             /* Load parameters for j particles */
 146             jq0              = charge[jnr+0];
 147
 148             /**************************
 149              * CALCULATE INTERACTIONS *
 150              **************************/
 151
 152             r00              = rsq00*rinv00;
 153
 154             qq00             = iq0*jq0;
 155
 156             /* EWALD ELECTROSTATICS */
 157
 158             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 159             ewrt             = r00*ewtabscale;
 160             ewitab           = ewrt;
 161             eweps            = ewrt-ewitab;
 162             ewitab           = 4*ewitab;
 163             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 164             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 165             felec            = qq00*rinv00*(rinvsq00-felec);
 166
 167             /* Update potential sums from outer loop */
 168             velecsum        += velec;
 169
 170             fscal            = felec;
 171
 172             /* Calculate temporary vectorial force */
 173             tx               = fscal*dx00;
 174             ty               = fscal*dy00;
 175             tz               = fscal*dz00;
 176
 177             /* Update vectorial force */
 178             fix0            += tx;
 179             fiy0            += ty;
 180             fiz0            += tz;
 181             f[j_coord_offset+DIM*0+XX] -= tx;
 182             f[j_coord_offset+DIM*0+YY] -= ty;
 183             f[j_coord_offset+DIM*0+ZZ] -= tz;
 184
 185             /* Inner loop uses 41 flops */
 186         }
 187         /* End of innermost loop */
 188
 189         tx = ty = tz = 0;
 190         f[i_coord_offset+DIM*0+XX] += fix0;
 191         f[i_coord_offset+DIM*0+YY] += fiy0;
 192         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 193         tx                         += fix0;
 194         ty                         += fiy0;
 195         tz                         += fiz0;
 196         fshift[i_shift_offset+XX]  += tx;
 197         fshift[i_shift_offset+YY]  += ty;
 198         fshift[i_shift_offset+ZZ]  += tz;
 199
 200         ggid                        = gid[iidx];
 201         /* Update potential energies */
 202         kernel_data->energygrp_elec[ggid] += velecsum;
 203
 204         /* Increment number of inner iterations */
 205         inneriter                  += j_index_end - j_index_start;
 206
 207         /* Outer loop uses 14 flops */
 208     }
 209
 210     /* Increment number of outer iterations */
 211     outeriter        += nri;
 212
 213     /* Update outer/inner flops */
 214
 215     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*41);
 216 }
 217 /*
 218  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomP1P1_F_c
 219  * Electrostatics interaction: Ewald
 220  * VdW interaction:            None
 221  * Geometry:                   Particle-Particle
 222  * Calculate force/pot:        Force
 223  */
 224 void
 225 nb_kernel_ElecEw_VdwNone_GeomP1P1_F_c
 226                     (t_nblist * gmx_restrict                nlist,
 227                      rvec * gmx_restrict                    xx,
 228                      rvec * gmx_restrict                    ff,
 229                      t_forcerec * gmx_restrict              fr,
 230                      t_mdatoms * gmx_restrict               mdatoms,
 231                      nb_kernel_data_t * gmx_restrict        kernel_data,
 232                      t_nrnb * gmx_restrict                  nrnb)
 233 {
 234     int              i_shift_offset,i_coord_offset,j_coord_offset;
 235     int              j_index_start,j_index_end;
 236     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 237     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 238     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 239     real             *shiftvec,*fshift,*x,*f;
 240     int              vdwioffset0;
 241     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 242     int              vdwjidx0;
 243     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 244     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 245     real             velec,felec,velecsum,facel,crf,krf,krf2;
 246     real             *charge;
 247     int              ewitab;
 248     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 249     real             *ewtab;
 250
 251     x                = xx[0];
 252     f                = ff[0];
 253
 254     nri              = nlist->nri;
 255     iinr             = nlist->iinr;
 256     jindex           = nlist->jindex;
 257     jjnr             = nlist->jjnr;
 258     shiftidx         = nlist->shift;
 259     gid              = nlist->gid;
 260     shiftvec         = fr->shift_vec[0];
 261     fshift           = fr->fshift[0];
 262     facel            = fr->epsfac;
 263     charge           = mdatoms->chargeA;
 264
 265     sh_ewald         = fr->ic->sh_ewald;
 266     ewtab            = fr->ic->tabq_coul_F;
 267     ewtabscale       = fr->ic->tabq_scale;
 268     ewtabhalfspace   = 0.5/ewtabscale;
 269
 270     outeriter        = 0;
 271     inneriter        = 0;
 272
 273     /* Start outer loop over neighborlists */
 274     for(iidx=0; iidx<nri; iidx++)
 275     {
 276         /* Load shift vector for this list */
 277         i_shift_offset   = DIM*shiftidx[iidx];
 278         shX              = shiftvec[i_shift_offset+XX];
 279         shY              = shiftvec[i_shift_offset+YY];
 280         shZ              = shiftvec[i_shift_offset+ZZ];
 281
 282         /* Load limits for loop over neighbors */
 283         j_index_start    = jindex[iidx];
 284         j_index_end      = jindex[iidx+1];
 285
 286         /* Get outer coordinate index */
 287         inr              = iinr[iidx];
 288         i_coord_offset   = DIM*inr;
 289
 290         /* Load i particle coords and add shift vector */
 291         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 292         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 293         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 294
 295         fix0             = 0.0;
 296         fiy0             = 0.0;
 297         fiz0             = 0.0;
 298
 299         /* Load parameters for i particles */
 300         iq0              = facel*charge[inr+0];
 301
 302         /* Start inner kernel loop */
 303         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 304         {
 305             /* Get j neighbor index, and coordinate index */
 306             jnr              = jjnr[jidx];
 307             j_coord_offset   = DIM*jnr;
 308
 309             /* load j atom coordinates */
 310             jx0              = x[j_coord_offset+DIM*0+XX];
 311             jy0              = x[j_coord_offset+DIM*0+YY];
 312             jz0              = x[j_coord_offset+DIM*0+ZZ];
 313
 314             /* Calculate displacement vector */
 315             dx00             = ix0 - jx0;
 316             dy00             = iy0 - jy0;
 317             dz00             = iz0 - jz0;
 318
 319             /* Calculate squared distance and things based on it */
 320             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 321
 322             rinv00           = gmx_invsqrt(rsq00);
 323
 324             rinvsq00         = rinv00*rinv00;
 325
 326             /* Load parameters for j particles */
 327             jq0              = charge[jnr+0];
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             r00              = rsq00*rinv00;
 334
 335             qq00             = iq0*jq0;
 336
 337             /* EWALD ELECTROSTATICS */
 338
 339             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 340             ewrt             = r00*ewtabscale;
 341             ewitab           = ewrt;
 342             eweps            = ewrt-ewitab;
 343             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 344             felec            = qq00*rinv00*(rinvsq00-felec);
 345
 346             fscal            = felec;
 347
 348             /* Calculate temporary vectorial force */
 349             tx               = fscal*dx00;
 350             ty               = fscal*dy00;
 351             tz               = fscal*dz00;
 352
 353             /* Update vectorial force */
 354             fix0            += tx;
 355             fiy0            += ty;
 356             fiz0            += tz;
 357             f[j_coord_offset+DIM*0+XX] -= tx;
 358             f[j_coord_offset+DIM*0+YY] -= ty;
 359             f[j_coord_offset+DIM*0+ZZ] -= tz;
 360
 361             /* Inner loop uses 34 flops */
 362         }
 363         /* End of innermost loop */
 364
 365         tx = ty = tz = 0;
 366         f[i_coord_offset+DIM*0+XX] += fix0;
 367         f[i_coord_offset+DIM*0+YY] += fiy0;
 368         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 369         tx                         += fix0;
 370         ty                         += fiy0;
 371         tz                         += fiz0;
 372         fshift[i_shift_offset+XX]  += tx;
 373         fshift[i_shift_offset+YY]  += ty;
 374         fshift[i_shift_offset+ZZ]  += tz;
 375
 376         /* Increment number of inner iterations */
 377         inneriter                  += j_index_end - j_index_start;
 378
 379         /* Outer loop uses 13 flops */
 380     }
 381
 382     /* Increment number of outer iterations */
 383     outeriter        += nri;
 384
 385     /* Update outer/inner flops */
 386
 387     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*34);
 388 }