src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwNone_GeomP1P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS 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 2.1
  12  * of the License, or (at your option) any later version.
  13  *
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomP1P1_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            None
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwNone_GeomP1P1_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwjidx0;
  75     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  77     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              ewitab;
  80     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  81     real             *ewtab;
  82
  83     x                = xx[0];
  84     f                = ff[0];
  85
  86     nri              = nlist->nri;
  87     iinr             = nlist->iinr;
  88     jindex           = nlist->jindex;
  89     jjnr             = nlist->jjnr;
  90     shiftidx         = nlist->shift;
  91     gid              = nlist->gid;
  92     shiftvec         = fr->shift_vec[0];
  93     fshift           = fr->fshift[0];
  94     facel            = fr->epsfac;
  95     charge           = mdatoms->chargeA;
  96
  97     sh_ewald         = fr->ic->sh_ewald;
  98     ewtab            = fr->ic->tabq_coul_FDV0;
  99     ewtabscale       = fr->ic->tabq_scale;
 100     ewtabhalfspace   = 0.5/ewtabscale;
 101
 102     outeriter        = 0;
 103     inneriter        = 0;
 104
 105     /* Start outer loop over neighborlists */
 106     for(iidx=0; iidx<nri; iidx++)
 107     {
 108         /* Load shift vector for this list */
 109         i_shift_offset   = DIM*shiftidx[iidx];
 110         shX              = shiftvec[i_shift_offset+XX];
 111         shY              = shiftvec[i_shift_offset+YY];
 112         shZ              = shiftvec[i_shift_offset+ZZ];
 113
 114         /* Load limits for loop over neighbors */
 115         j_index_start    = jindex[iidx];
 116         j_index_end      = jindex[iidx+1];
 117
 118         /* Get outer coordinate index */
 119         inr              = iinr[iidx];
 120         i_coord_offset   = DIM*inr;
 121
 122         /* Load i particle coords and add shift vector */
 123         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 124         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 125         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 126
 127         fix0             = 0.0;
 128         fiy0             = 0.0;
 129         fiz0             = 0.0;
 130
 131         /* Load parameters for i particles */
 132         iq0              = facel*charge[inr+0];
 133
 134         /* Reset potential sums */
 135         velecsum         = 0.0;
 136
 137         /* Start inner kernel loop */
 138         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 139         {
 140             /* Get j neighbor index, and coordinate index */
 141             jnr              = jjnr[jidx];
 142             j_coord_offset   = DIM*jnr;
 143
 144             /* load j atom coordinates */
 145             jx0              = x[j_coord_offset+DIM*0+XX];
 146             jy0              = x[j_coord_offset+DIM*0+YY];
 147             jz0              = x[j_coord_offset+DIM*0+ZZ];
 148
 149             /* Calculate displacement vector */
 150             dx00             = ix0 - jx0;
 151             dy00             = iy0 - jy0;
 152             dz00             = iz0 - jz0;
 153
 154             /* Calculate squared distance and things based on it */
 155             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 156
 157             rinv00           = gmx_invsqrt(rsq00);
 158
 159             rinvsq00         = rinv00*rinv00;
 160
 161             /* Load parameters for j particles */
 162             jq0              = charge[jnr+0];
 163
 164             /**************************
 165              * CALCULATE INTERACTIONS *
 166              **************************/
 167
 168             r00              = rsq00*rinv00;
 169
 170             qq00             = iq0*jq0;
 171
 172             /* EWALD ELECTROSTATICS */
 173
 174             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 175             ewrt             = r00*ewtabscale;
 176             ewitab           = ewrt;
 177             eweps            = ewrt-ewitab;
 178             ewitab           = 4*ewitab;
 179             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 180             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 181             felec            = qq00*rinv00*(rinvsq00-felec);
 182
 183             /* Update potential sums from outer loop */
 184             velecsum        += velec;
 185
 186             fscal            = felec;
 187
 188             /* Calculate temporary vectorial force */
 189             tx               = fscal*dx00;
 190             ty               = fscal*dy00;
 191             tz               = fscal*dz00;
 192
 193             /* Update vectorial force */
 194             fix0            += tx;
 195             fiy0            += ty;
 196             fiz0            += tz;
 197             f[j_coord_offset+DIM*0+XX] -= tx;
 198             f[j_coord_offset+DIM*0+YY] -= ty;
 199             f[j_coord_offset+DIM*0+ZZ] -= tz;
 200
 201             /* Inner loop uses 41 flops */
 202         }
 203         /* End of innermost loop */
 204
 205         tx = ty = tz = 0;
 206         f[i_coord_offset+DIM*0+XX] += fix0;
 207         f[i_coord_offset+DIM*0+YY] += fiy0;
 208         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 209         tx                         += fix0;
 210         ty                         += fiy0;
 211         tz                         += fiz0;
 212         fshift[i_shift_offset+XX]  += tx;
 213         fshift[i_shift_offset+YY]  += ty;
 214         fshift[i_shift_offset+ZZ]  += tz;
 215
 216         ggid                        = gid[iidx];
 217         /* Update potential energies */
 218         kernel_data->energygrp_elec[ggid] += velecsum;
 219
 220         /* Increment number of inner iterations */
 221         inneriter                  += j_index_end - j_index_start;
 222
 223         /* Outer loop uses 14 flops */
 224     }
 225
 226     /* Increment number of outer iterations */
 227     outeriter        += nri;
 228
 229     /* Update outer/inner flops */
 230
 231     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*41);
 232 }
 233 /*
 234  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomP1P1_F_c
 235  * Electrostatics interaction: Ewald
 236  * VdW interaction:            None
 237  * Geometry:                   Particle-Particle
 238  * Calculate force/pot:        Force
 239  */
 240 void
 241 nb_kernel_ElecEw_VdwNone_GeomP1P1_F_c
 242                     (t_nblist                    * gmx_restrict       nlist,
 243                      rvec                        * gmx_restrict          xx,
 244                      rvec                        * gmx_restrict          ff,
 245                      t_forcerec                  * gmx_restrict          fr,
 246                      t_mdatoms                   * gmx_restrict     mdatoms,
 247                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 248                      t_nrnb                      * gmx_restrict        nrnb)
 249 {
 250     int              i_shift_offset,i_coord_offset,j_coord_offset;
 251     int              j_index_start,j_index_end;
 252     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 253     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 254     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 255     real             *shiftvec,*fshift,*x,*f;
 256     int              vdwioffset0;
 257     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 258     int              vdwjidx0;
 259     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 260     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 261     real             velec,felec,velecsum,facel,crf,krf,krf2;
 262     real             *charge;
 263     int              ewitab;
 264     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 265     real             *ewtab;
 266
 267     x                = xx[0];
 268     f                = ff[0];
 269
 270     nri              = nlist->nri;
 271     iinr             = nlist->iinr;
 272     jindex           = nlist->jindex;
 273     jjnr             = nlist->jjnr;
 274     shiftidx         = nlist->shift;
 275     gid              = nlist->gid;
 276     shiftvec         = fr->shift_vec[0];
 277     fshift           = fr->fshift[0];
 278     facel            = fr->epsfac;
 279     charge           = mdatoms->chargeA;
 280
 281     sh_ewald         = fr->ic->sh_ewald;
 282     ewtab            = fr->ic->tabq_coul_F;
 283     ewtabscale       = fr->ic->tabq_scale;
 284     ewtabhalfspace   = 0.5/ewtabscale;
 285
 286     outeriter        = 0;
 287     inneriter        = 0;
 288
 289     /* Start outer loop over neighborlists */
 290     for(iidx=0; iidx<nri; iidx++)
 291     {
 292         /* Load shift vector for this list */
 293         i_shift_offset   = DIM*shiftidx[iidx];
 294         shX              = shiftvec[i_shift_offset+XX];
 295         shY              = shiftvec[i_shift_offset+YY];
 296         shZ              = shiftvec[i_shift_offset+ZZ];
 297
 298         /* Load limits for loop over neighbors */
 299         j_index_start    = jindex[iidx];
 300         j_index_end      = jindex[iidx+1];
 301
 302         /* Get outer coordinate index */
 303         inr              = iinr[iidx];
 304         i_coord_offset   = DIM*inr;
 305
 306         /* Load i particle coords and add shift vector */
 307         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 308         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 309         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 310
 311         fix0             = 0.0;
 312         fiy0             = 0.0;
 313         fiz0             = 0.0;
 314
 315         /* Load parameters for i particles */
 316         iq0              = facel*charge[inr+0];
 317
 318         /* Start inner kernel loop */
 319         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 320         {
 321             /* Get j neighbor index, and coordinate index */
 322             jnr              = jjnr[jidx];
 323             j_coord_offset   = DIM*jnr;
 324
 325             /* load j atom coordinates */
 326             jx0              = x[j_coord_offset+DIM*0+XX];
 327             jy0              = x[j_coord_offset+DIM*0+YY];
 328             jz0              = x[j_coord_offset+DIM*0+ZZ];
 329
 330             /* Calculate displacement vector */
 331             dx00             = ix0 - jx0;
 332             dy00             = iy0 - jy0;
 333             dz00             = iz0 - jz0;
 334
 335             /* Calculate squared distance and things based on it */
 336             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 337
 338             rinv00           = gmx_invsqrt(rsq00);
 339
 340             rinvsq00         = rinv00*rinv00;
 341
 342             /* Load parameters for j particles */
 343             jq0              = charge[jnr+0];
 344
 345             /**************************
 346              * CALCULATE INTERACTIONS *
 347              **************************/
 348
 349             r00              = rsq00*rinv00;
 350
 351             qq00             = iq0*jq0;
 352
 353             /* EWALD ELECTROSTATICS */
 354
 355             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 356             ewrt             = r00*ewtabscale;
 357             ewitab           = ewrt;
 358             eweps            = ewrt-ewitab;
 359             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 360             felec            = qq00*rinv00*(rinvsq00-felec);
 361
 362             fscal            = felec;
 363
 364             /* Calculate temporary vectorial force */
 365             tx               = fscal*dx00;
 366             ty               = fscal*dy00;
 367             tz               = fscal*dz00;
 368
 369             /* Update vectorial force */
 370             fix0            += tx;
 371             fiy0            += ty;
 372             fiz0            += tz;
 373             f[j_coord_offset+DIM*0+XX] -= tx;
 374             f[j_coord_offset+DIM*0+YY] -= ty;
 375             f[j_coord_offset+DIM*0+ZZ] -= tz;
 376
 377             /* Inner loop uses 34 flops */
 378         }
 379         /* End of innermost loop */
 380
 381         tx = ty = tz = 0;
 382         f[i_coord_offset+DIM*0+XX] += fix0;
 383         f[i_coord_offset+DIM*0+YY] += fiy0;
 384         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 385         tx                         += fix0;
 386         ty                         += fiy0;
 387         tz                         += fiz0;
 388         fshift[i_shift_offset+XX]  += tx;
 389         fshift[i_shift_offset+YY]  += ty;
 390         fshift[i_shift_offset+ZZ]  += tz;
 391
 392         /* Increment number of inner iterations */
 393         inneriter                  += j_index_end - j_index_start;
 394
 395         /* Outer loop uses 13 flops */
 396     }
 397
 398     /* Increment number of outer iterations */
 399     outeriter        += nri;
 400
 401     /* Update outer/inner flops */
 402
 403     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*34);
 404 }