src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_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_ElecCSTab_VdwNone_GeomP1P1_VF_c
  35  * Electrostatics interaction: CubicSplineTable
  36  * VdW interaction:            None
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCSTab_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              vfitab;
  64     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  65     real             *vftab;
  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     vftab            = kernel_data->table_elec->data;
  82     vftabscale       = kernel_data->table_elec->scale;
  83
  84     outeriter        = 0;
  85     inneriter        = 0;
  86
  87     /* Start outer loop over neighborlists */
  88     for(iidx=0; iidx<nri; iidx++)
  89     {
  90         /* Load shift vector for this list */
  91         i_shift_offset   = DIM*shiftidx[iidx];
  92         shX              = shiftvec[i_shift_offset+XX];
  93         shY              = shiftvec[i_shift_offset+YY];
  94         shZ              = shiftvec[i_shift_offset+ZZ];
  95
  96         /* Load limits for loop over neighbors */
  97         j_index_start    = jindex[iidx];
  98         j_index_end      = jindex[iidx+1];
  99
 100         /* Get outer coordinate index */
 101         inr              = iinr[iidx];
 102         i_coord_offset   = DIM*inr;
 103
 104         /* Load i particle coords and add shift vector */
 105         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 106         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 107         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 108
 109         fix0             = 0.0;
 110         fiy0             = 0.0;
 111         fiz0             = 0.0;
 112
 113         /* Load parameters for i particles */
 114         iq0              = facel*charge[inr+0];
 115
 116         /* Reset potential sums */
 117         velecsum         = 0.0;
 118
 119         /* Start inner kernel loop */
 120         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 121         {
 122             /* Get j neighbor index, and coordinate index */
 123             jnr              = jjnr[jidx];
 124             j_coord_offset   = DIM*jnr;
 125
 126             /* load j atom coordinates */
 127             jx0              = x[j_coord_offset+DIM*0+XX];
 128             jy0              = x[j_coord_offset+DIM*0+YY];
 129             jz0              = x[j_coord_offset+DIM*0+ZZ];
 130
 131             /* Calculate displacement vector */
 132             dx00             = ix0 - jx0;
 133             dy00             = iy0 - jy0;
 134             dz00             = iz0 - jz0;
 135
 136             /* Calculate squared distance and things based on it */
 137             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 138
 139             rinv00           = gmx_invsqrt(rsq00);
 140
 141             /* Load parameters for j particles */
 142             jq0              = charge[jnr+0];
 143
 144             /**************************
 145              * CALCULATE INTERACTIONS *
 146              **************************/
 147
 148             r00              = rsq00*rinv00;
 149
 150             qq00             = iq0*jq0;
 151
 152             /* Calculate table index by multiplying r with table scale and truncate to integer */
 153             rt               = r00*vftabscale;
 154             vfitab           = rt;
 155             vfeps            = rt-vfitab;
 156             vfitab           = 1*4*vfitab;
 157
 158             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 159             Y                = vftab[vfitab];
 160             F                = vftab[vfitab+1];
 161             Geps             = vfeps*vftab[vfitab+2];
 162             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 163             Fp               = F+Geps+Heps2;
 164             VV               = Y+vfeps*Fp;
 165             velec            = qq00*VV;
 166             FF               = Fp+Geps+2.0*Heps2;
 167             felec            = -qq00*FF*vftabscale*rinv00;
 168
 169             /* Update potential sums from outer loop */
 170             velecsum        += velec;
 171
 172             fscal            = felec;
 173
 174             /* Calculate temporary vectorial force */
 175             tx               = fscal*dx00;
 176             ty               = fscal*dy00;
 177             tz               = fscal*dz00;
 178
 179             /* Update vectorial force */
 180             fix0            += tx;
 181             fiy0            += ty;
 182             fiz0            += tz;
 183             f[j_coord_offset+DIM*0+XX] -= tx;
 184             f[j_coord_offset+DIM*0+YY] -= ty;
 185             f[j_coord_offset+DIM*0+ZZ] -= tz;
 186
 187             /* Inner loop uses 42 flops */
 188         }
 189         /* End of innermost loop */
 190
 191         tx = ty = tz = 0;
 192         f[i_coord_offset+DIM*0+XX] += fix0;
 193         f[i_coord_offset+DIM*0+YY] += fiy0;
 194         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 195         tx                         += fix0;
 196         ty                         += fiy0;
 197         tz                         += fiz0;
 198         fshift[i_shift_offset+XX]  += tx;
 199         fshift[i_shift_offset+YY]  += ty;
 200         fshift[i_shift_offset+ZZ]  += tz;
 201
 202         ggid                        = gid[iidx];
 203         /* Update potential energies */
 204         kernel_data->energygrp_elec[ggid] += velecsum;
 205
 206         /* Increment number of inner iterations */
 207         inneriter                  += j_index_end - j_index_start;
 208
 209         /* Outer loop uses 14 flops */
 210     }
 211
 212     /* Increment number of outer iterations */
 213     outeriter        += nri;
 214
 215     /* Update outer/inner flops */
 216
 217     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*42);
 218 }
 219 /*
 220  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_c
 221  * Electrostatics interaction: CubicSplineTable
 222  * VdW interaction:            None
 223  * Geometry:                   Particle-Particle
 224  * Calculate force/pot:        Force
 225  */
 226 void
 227 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_c
 228                     (t_nblist * gmx_restrict                nlist,
 229                      rvec * gmx_restrict                    xx,
 230                      rvec * gmx_restrict                    ff,
 231                      t_forcerec * gmx_restrict              fr,
 232                      t_mdatoms * gmx_restrict               mdatoms,
 233                      nb_kernel_data_t * gmx_restrict        kernel_data,
 234                      t_nrnb * gmx_restrict                  nrnb)
 235 {
 236     int              i_shift_offset,i_coord_offset,j_coord_offset;
 237     int              j_index_start,j_index_end;
 238     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 239     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 240     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 241     real             *shiftvec,*fshift,*x,*f;
 242     int              vdwioffset0;
 243     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 244     int              vdwjidx0;
 245     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 246     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 247     real             velec,felec,velecsum,facel,crf,krf,krf2;
 248     real             *charge;
 249     int              vfitab;
 250     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 251     real             *vftab;
 252
 253     x                = xx[0];
 254     f                = ff[0];
 255
 256     nri              = nlist->nri;
 257     iinr             = nlist->iinr;
 258     jindex           = nlist->jindex;
 259     jjnr             = nlist->jjnr;
 260     shiftidx         = nlist->shift;
 261     gid              = nlist->gid;
 262     shiftvec         = fr->shift_vec[0];
 263     fshift           = fr->fshift[0];
 264     facel            = fr->epsfac;
 265     charge           = mdatoms->chargeA;
 266
 267     vftab            = kernel_data->table_elec->data;
 268     vftabscale       = kernel_data->table_elec->scale;
 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             /* Load parameters for j particles */
 325             jq0              = charge[jnr+0];
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             r00              = rsq00*rinv00;
 332
 333             qq00             = iq0*jq0;
 334
 335             /* Calculate table index by multiplying r with table scale and truncate to integer */
 336             rt               = r00*vftabscale;
 337             vfitab           = rt;
 338             vfeps            = rt-vfitab;
 339             vfitab           = 1*4*vfitab;
 340
 341             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 342             F                = vftab[vfitab+1];
 343             Geps             = vfeps*vftab[vfitab+2];
 344             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 345             Fp               = F+Geps+Heps2;
 346             FF               = Fp+Geps+2.0*Heps2;
 347             felec            = -qq00*FF*vftabscale*rinv00;
 348
 349             fscal            = felec;
 350
 351             /* Calculate temporary vectorial force */
 352             tx               = fscal*dx00;
 353             ty               = fscal*dy00;
 354             tz               = fscal*dz00;
 355
 356             /* Update vectorial force */
 357             fix0            += tx;
 358             fiy0            += ty;
 359             fiz0            += tz;
 360             f[j_coord_offset+DIM*0+XX] -= tx;
 361             f[j_coord_offset+DIM*0+YY] -= ty;
 362             f[j_coord_offset+DIM*0+ZZ] -= tz;
 363
 364             /* Inner loop uses 38 flops */
 365         }
 366         /* End of innermost loop */
 367
 368         tx = ty = tz = 0;
 369         f[i_coord_offset+DIM*0+XX] += fix0;
 370         f[i_coord_offset+DIM*0+YY] += fiy0;
 371         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 372         tx                         += fix0;
 373         ty                         += fiy0;
 374         tz                         += fiz0;
 375         fshift[i_shift_offset+XX]  += tx;
 376         fshift[i_shift_offset+YY]  += ty;
 377         fshift[i_shift_offset+ZZ]  += tz;
 378
 379         /* Increment number of inner iterations */
 380         inneriter                  += j_index_end - j_index_start;
 381
 382         /* Outer loop uses 13 flops */
 383     }
 384
 385     /* Increment number of outer iterations */
 386     outeriter        += nri;
 387
 388     /* Update outer/inner flops */
 389
 390     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*38);
 391 }