src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_c
  49  * Electrostatics interaction: CubicSplineTable
  50  * VdW interaction:            None
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwjidx0;
  73     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  75     real             velec,felec,velecsum,facel,crf,krf,krf2;
  76     real             *charge;
  77     int              vfitab;
  78     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  79     real             *vftab;
  80
  81     x                = xx[0];
  82     f                = ff[0];
  83
  84     nri              = nlist->nri;
  85     iinr             = nlist->iinr;
  86     jindex           = nlist->jindex;
  87     jjnr             = nlist->jjnr;
  88     shiftidx         = nlist->shift;
  89     gid              = nlist->gid;
  90     shiftvec         = fr->shift_vec[0];
  91     fshift           = fr->fshift[0];
  92     facel            = fr->epsfac;
  93     charge           = mdatoms->chargeA;
  94
  95     vftab            = kernel_data->table_elec->data;
  96     vftabscale       = kernel_data->table_elec->scale;
  97
  98     outeriter        = 0;
  99     inneriter        = 0;
 100
 101     /* Start outer loop over neighborlists */
 102     for(iidx=0; iidx<nri; iidx++)
 103     {
 104         /* Load shift vector for this list */
 105         i_shift_offset   = DIM*shiftidx[iidx];
 106         shX              = shiftvec[i_shift_offset+XX];
 107         shY              = shiftvec[i_shift_offset+YY];
 108         shZ              = shiftvec[i_shift_offset+ZZ];
 109
 110         /* Load limits for loop over neighbors */
 111         j_index_start    = jindex[iidx];
 112         j_index_end      = jindex[iidx+1];
 113
 114         /* Get outer coordinate index */
 115         inr              = iinr[iidx];
 116         i_coord_offset   = DIM*inr;
 117
 118         /* Load i particle coords and add shift vector */
 119         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 120         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 121         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 122
 123         fix0             = 0.0;
 124         fiy0             = 0.0;
 125         fiz0             = 0.0;
 126
 127         /* Load parameters for i particles */
 128         iq0              = facel*charge[inr+0];
 129
 130         /* Reset potential sums */
 131         velecsum         = 0.0;
 132
 133         /* Start inner kernel loop */
 134         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 135         {
 136             /* Get j neighbor index, and coordinate index */
 137             jnr              = jjnr[jidx];
 138             j_coord_offset   = DIM*jnr;
 139
 140             /* load j atom coordinates */
 141             jx0              = x[j_coord_offset+DIM*0+XX];
 142             jy0              = x[j_coord_offset+DIM*0+YY];
 143             jz0              = x[j_coord_offset+DIM*0+ZZ];
 144
 145             /* Calculate displacement vector */
 146             dx00             = ix0 - jx0;
 147             dy00             = iy0 - jy0;
 148             dz00             = iz0 - jz0;
 149
 150             /* Calculate squared distance and things based on it */
 151             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 152
 153             rinv00           = gmx_invsqrt(rsq00);
 154
 155             /* Load parameters for j particles */
 156             jq0              = charge[jnr+0];
 157
 158             /**************************
 159              * CALCULATE INTERACTIONS *
 160              **************************/
 161
 162             r00              = rsq00*rinv00;
 163
 164             qq00             = iq0*jq0;
 165
 166             /* Calculate table index by multiplying r with table scale and truncate to integer */
 167             rt               = r00*vftabscale;
 168             vfitab           = rt;
 169             vfeps            = rt-vfitab;
 170             vfitab           = 1*4*vfitab;
 171
 172             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 173             Y                = vftab[vfitab];
 174             F                = vftab[vfitab+1];
 175             Geps             = vfeps*vftab[vfitab+2];
 176             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 177             Fp               = F+Geps+Heps2;
 178             VV               = Y+vfeps*Fp;
 179             velec            = qq00*VV;
 180             FF               = Fp+Geps+2.0*Heps2;
 181             felec            = -qq00*FF*vftabscale*rinv00;
 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 42 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*42);
 232 }
 233 /*
 234  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_c
 235  * Electrostatics interaction: CubicSplineTable
 236  * VdW interaction:            None
 237  * Geometry:                   Particle-Particle
 238  * Calculate force/pot:        Force
 239  */
 240 void
 241 nb_kernel_ElecCSTab_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              vfitab;
 264     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 265     real             *vftab;
 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     vftab            = kernel_data->table_elec->data;
 282     vftabscale       = kernel_data->table_elec->scale;
 283
 284     outeriter        = 0;
 285     inneriter        = 0;
 286
 287     /* Start outer loop over neighborlists */
 288     for(iidx=0; iidx<nri; iidx++)
 289     {
 290         /* Load shift vector for this list */
 291         i_shift_offset   = DIM*shiftidx[iidx];
 292         shX              = shiftvec[i_shift_offset+XX];
 293         shY              = shiftvec[i_shift_offset+YY];
 294         shZ              = shiftvec[i_shift_offset+ZZ];
 295
 296         /* Load limits for loop over neighbors */
 297         j_index_start    = jindex[iidx];
 298         j_index_end      = jindex[iidx+1];
 299
 300         /* Get outer coordinate index */
 301         inr              = iinr[iidx];
 302         i_coord_offset   = DIM*inr;
 303
 304         /* Load i particle coords and add shift vector */
 305         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 306         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 307         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 308
 309         fix0             = 0.0;
 310         fiy0             = 0.0;
 311         fiz0             = 0.0;
 312
 313         /* Load parameters for i particles */
 314         iq0              = facel*charge[inr+0];
 315
 316         /* Start inner kernel loop */
 317         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 318         {
 319             /* Get j neighbor index, and coordinate index */
 320             jnr              = jjnr[jidx];
 321             j_coord_offset   = DIM*jnr;
 322
 323             /* load j atom coordinates */
 324             jx0              = x[j_coord_offset+DIM*0+XX];
 325             jy0              = x[j_coord_offset+DIM*0+YY];
 326             jz0              = x[j_coord_offset+DIM*0+ZZ];
 327
 328             /* Calculate displacement vector */
 329             dx00             = ix0 - jx0;
 330             dy00             = iy0 - jy0;
 331             dz00             = iz0 - jz0;
 332
 333             /* Calculate squared distance and things based on it */
 334             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 335
 336             rinv00           = gmx_invsqrt(rsq00);
 337
 338             /* Load parameters for j particles */
 339             jq0              = charge[jnr+0];
 340
 341             /**************************
 342              * CALCULATE INTERACTIONS *
 343              **************************/
 344
 345             r00              = rsq00*rinv00;
 346
 347             qq00             = iq0*jq0;
 348
 349             /* Calculate table index by multiplying r with table scale and truncate to integer */
 350             rt               = r00*vftabscale;
 351             vfitab           = rt;
 352             vfeps            = rt-vfitab;
 353             vfitab           = 1*4*vfitab;
 354
 355             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 356             F                = vftab[vfitab+1];
 357             Geps             = vfeps*vftab[vfitab+2];
 358             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 359             Fp               = F+Geps+Heps2;
 360             FF               = Fp+Geps+2.0*Heps2;
 361             felec            = -qq00*FF*vftabscale*rinv00;
 362
 363             fscal            = felec;
 364
 365             /* Calculate temporary vectorial force */
 366             tx               = fscal*dx00;
 367             ty               = fscal*dy00;
 368             tz               = fscal*dz00;
 369
 370             /* Update vectorial force */
 371             fix0            += tx;
 372             fiy0            += ty;
 373             fiz0            += tz;
 374             f[j_coord_offset+DIM*0+XX] -= tx;
 375             f[j_coord_offset+DIM*0+YY] -= ty;
 376             f[j_coord_offset+DIM*0+ZZ] -= tz;
 377
 378             /* Inner loop uses 38 flops */
 379         }
 380         /* End of innermost loop */
 381
 382         tx = ty = tz = 0;
 383         f[i_coord_offset+DIM*0+XX] += fix0;
 384         f[i_coord_offset+DIM*0+YY] += fiy0;
 385         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 386         tx                         += fix0;
 387         ty                         += fiy0;
 388         tz                         += fiz0;
 389         fshift[i_shift_offset+XX]  += tx;
 390         fshift[i_shift_offset+YY]  += ty;
 391         fshift[i_shift_offset+ZZ]  += tz;
 392
 393         /* Increment number of inner iterations */
 394         inneriter                  += j_index_end - j_index_start;
 395
 396         /* Outer loop uses 13 flops */
 397     }
 398
 399     /* Increment number of outer iterations */
 400     outeriter        += nri;
 401
 402     /* Update outer/inner flops */
 403
 404     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*38);
 405 }