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, 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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_c
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            None
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_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              vfitab;
  80     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  81     real             *vftab;
  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     vftab            = kernel_data->table_elec->data;
  98     vftabscale       = kernel_data->table_elec->scale;
  99
 100     outeriter        = 0;
 101     inneriter        = 0;
 102
 103     /* Start outer loop over neighborlists */
 104     for(iidx=0; iidx<nri; iidx++)
 105     {
 106         /* Load shift vector for this list */
 107         i_shift_offset   = DIM*shiftidx[iidx];
 108         shX              = shiftvec[i_shift_offset+XX];
 109         shY              = shiftvec[i_shift_offset+YY];
 110         shZ              = shiftvec[i_shift_offset+ZZ];
 111
 112         /* Load limits for loop over neighbors */
 113         j_index_start    = jindex[iidx];
 114         j_index_end      = jindex[iidx+1];
 115
 116         /* Get outer coordinate index */
 117         inr              = iinr[iidx];
 118         i_coord_offset   = DIM*inr;
 119
 120         /* Load i particle coords and add shift vector */
 121         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 122         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 123         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 124
 125         fix0             = 0.0;
 126         fiy0             = 0.0;
 127         fiz0             = 0.0;
 128
 129         /* Load parameters for i particles */
 130         iq0              = facel*charge[inr+0];
 131
 132         /* Reset potential sums */
 133         velecsum         = 0.0;
 134
 135         /* Start inner kernel loop */
 136         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 137         {
 138             /* Get j neighbor index, and coordinate index */
 139             jnr              = jjnr[jidx];
 140             j_coord_offset   = DIM*jnr;
 141
 142             /* load j atom coordinates */
 143             jx0              = x[j_coord_offset+DIM*0+XX];
 144             jy0              = x[j_coord_offset+DIM*0+YY];
 145             jz0              = x[j_coord_offset+DIM*0+ZZ];
 146
 147             /* Calculate displacement vector */
 148             dx00             = ix0 - jx0;
 149             dy00             = iy0 - jy0;
 150             dz00             = iz0 - jz0;
 151
 152             /* Calculate squared distance and things based on it */
 153             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 154
 155             rinv00           = gmx_invsqrt(rsq00);
 156
 157             /* Load parameters for j particles */
 158             jq0              = charge[jnr+0];
 159
 160             /**************************
 161              * CALCULATE INTERACTIONS *
 162              **************************/
 163
 164             r00              = rsq00*rinv00;
 165
 166             qq00             = iq0*jq0;
 167
 168             /* Calculate table index by multiplying r with table scale and truncate to integer */
 169             rt               = r00*vftabscale;
 170             vfitab           = rt;
 171             vfeps            = rt-vfitab;
 172             vfitab           = 1*4*vfitab;
 173
 174             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 175             Y                = vftab[vfitab];
 176             F                = vftab[vfitab+1];
 177             Geps             = vfeps*vftab[vfitab+2];
 178             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 179             Fp               = F+Geps+Heps2;
 180             VV               = Y+vfeps*Fp;
 181             velec            = qq00*VV;
 182             FF               = Fp+Geps+2.0*Heps2;
 183             felec            = -qq00*FF*vftabscale*rinv00;
 184
 185             /* Update potential sums from outer loop */
 186             velecsum        += velec;
 187
 188             fscal            = felec;
 189
 190             /* Calculate temporary vectorial force */
 191             tx               = fscal*dx00;
 192             ty               = fscal*dy00;
 193             tz               = fscal*dz00;
 194
 195             /* Update vectorial force */
 196             fix0            += tx;
 197             fiy0            += ty;
 198             fiz0            += tz;
 199             f[j_coord_offset+DIM*0+XX] -= tx;
 200             f[j_coord_offset+DIM*0+YY] -= ty;
 201             f[j_coord_offset+DIM*0+ZZ] -= tz;
 202
 203             /* Inner loop uses 42 flops */
 204         }
 205         /* End of innermost loop */
 206
 207         tx = ty = tz = 0;
 208         f[i_coord_offset+DIM*0+XX] += fix0;
 209         f[i_coord_offset+DIM*0+YY] += fiy0;
 210         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 211         tx                         += fix0;
 212         ty                         += fiy0;
 213         tz                         += fiz0;
 214         fshift[i_shift_offset+XX]  += tx;
 215         fshift[i_shift_offset+YY]  += ty;
 216         fshift[i_shift_offset+ZZ]  += tz;
 217
 218         ggid                        = gid[iidx];
 219         /* Update potential energies */
 220         kernel_data->energygrp_elec[ggid] += velecsum;
 221
 222         /* Increment number of inner iterations */
 223         inneriter                  += j_index_end - j_index_start;
 224
 225         /* Outer loop uses 14 flops */
 226     }
 227
 228     /* Increment number of outer iterations */
 229     outeriter        += nri;
 230
 231     /* Update outer/inner flops */
 232
 233     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*42);
 234 }
 235 /*
 236  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_c
 237  * Electrostatics interaction: CubicSplineTable
 238  * VdW interaction:            None
 239  * Geometry:                   Particle-Particle
 240  * Calculate force/pot:        Force
 241  */
 242 void
 243 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_c
 244                     (t_nblist                    * gmx_restrict       nlist,
 245                      rvec                        * gmx_restrict          xx,
 246                      rvec                        * gmx_restrict          ff,
 247                      t_forcerec                  * gmx_restrict          fr,
 248                      t_mdatoms                   * gmx_restrict     mdatoms,
 249                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 250                      t_nrnb                      * gmx_restrict        nrnb)
 251 {
 252     int              i_shift_offset,i_coord_offset,j_coord_offset;
 253     int              j_index_start,j_index_end;
 254     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 255     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 256     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 257     real             *shiftvec,*fshift,*x,*f;
 258     int              vdwioffset0;
 259     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 260     int              vdwjidx0;
 261     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 262     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 263     real             velec,felec,velecsum,facel,crf,krf,krf2;
 264     real             *charge;
 265     int              vfitab;
 266     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 267     real             *vftab;
 268
 269     x                = xx[0];
 270     f                = ff[0];
 271
 272     nri              = nlist->nri;
 273     iinr             = nlist->iinr;
 274     jindex           = nlist->jindex;
 275     jjnr             = nlist->jjnr;
 276     shiftidx         = nlist->shift;
 277     gid              = nlist->gid;
 278     shiftvec         = fr->shift_vec[0];
 279     fshift           = fr->fshift[0];
 280     facel            = fr->epsfac;
 281     charge           = mdatoms->chargeA;
 282
 283     vftab            = kernel_data->table_elec->data;
 284     vftabscale       = kernel_data->table_elec->scale;
 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             /* Load parameters for j particles */
 341             jq0              = charge[jnr+0];
 342
 343             /**************************
 344              * CALCULATE INTERACTIONS *
 345              **************************/
 346
 347             r00              = rsq00*rinv00;
 348
 349             qq00             = iq0*jq0;
 350
 351             /* Calculate table index by multiplying r with table scale and truncate to integer */
 352             rt               = r00*vftabscale;
 353             vfitab           = rt;
 354             vfeps            = rt-vfitab;
 355             vfitab           = 1*4*vfitab;
 356
 357             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 358             F                = vftab[vfitab+1];
 359             Geps             = vfeps*vftab[vfitab+2];
 360             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 361             Fp               = F+Geps+Heps2;
 362             FF               = Fp+Geps+2.0*Heps2;
 363             felec            = -qq00*FF*vftabscale*rinv00;
 364
 365             fscal            = felec;
 366
 367             /* Calculate temporary vectorial force */
 368             tx               = fscal*dx00;
 369             ty               = fscal*dy00;
 370             tz               = fscal*dz00;
 371
 372             /* Update vectorial force */
 373             fix0            += tx;
 374             fiy0            += ty;
 375             fiz0            += tz;
 376             f[j_coord_offset+DIM*0+XX] -= tx;
 377             f[j_coord_offset+DIM*0+YY] -= ty;
 378             f[j_coord_offset+DIM*0+ZZ] -= tz;
 379
 380             /* Inner loop uses 38 flops */
 381         }
 382         /* End of innermost loop */
 383
 384         tx = ty = tz = 0;
 385         f[i_coord_offset+DIM*0+XX] += fix0;
 386         f[i_coord_offset+DIM*0+YY] += fiy0;
 387         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 388         tx                         += fix0;
 389         ty                         += fiy0;
 390         tz                         += fiz0;
 391         fshift[i_shift_offset+XX]  += tx;
 392         fshift[i_shift_offset+YY]  += ty;
 393         fshift[i_shift_offset+ZZ]  += tz;
 394
 395         /* Increment number of inner iterations */
 396         inneriter                  += j_index_end - j_index_start;
 397
 398         /* Outer loop uses 13 flops */
 399     }
 400
 401     /* Increment number of outer iterations */
 402     outeriter        += nri;
 403
 404     /* Update outer/inner flops */
 405
 406     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*38);
 407 }