src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_template_c.pre

   1 /* #if 0 */
   2 /*
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   4  *
   5  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   6  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   7  * and including many others, as listed in the AUTHORS file in the
   8  * top-level source directory and at http://www.gromacs.org.
   9  *
  10  * GROMACS is free software; you can redistribute it and/or
  11  * modify it under the terms of the GNU Lesser General Public License
  12  * as published by the Free Software Foundation; either version 2.1
  13  * of the License, or (at your option) any later version.
  14  *
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  36 #error This file must be processed with the Gromacs pre-preprocessor
  37 /* #endif */
  38 /* #if INCLUDE_HEADER */
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include <math.h>
  44
  45 #include "../nb_kernel.h"
  46 #include "types/simple.h"
  47 #include "vec.h"
  48 #include "nrnb.h"
  49 /* #endif */
  50
  51 /* ## List of variables set by the generating script:                                    */
  52 /* ##                                                                                    */
  53 /* ## Setttings that apply to the entire kernel:                                         */
  54 /* ## KERNEL_ELEC:           String, choice for electrostatic interactions               */
  55 /* ## KERNEL_VDW:            String, choice for van der Waals interactions               */
  56 /* ## KERNEL_NAME:           String, name of this kernel                                 */
  57 /* ## KERNEL_VF:             String telling if we calculate potential, force, or both    */
  58 /* ## GEOMETRY_I/GEOMETRY_J: String, name of each geometry, e.g. 'Water3' or '1Particle' */
  59 /* ##                                                                                    */
  60 /* ## Setttings that apply to particles in the outer (I) or inner (J) loops:             */
  61 /* ## PARTICLES_I[]/         Arrays with lists of i/j particles to use in kernel. It is  */
  62 /* ## PARTICLES_J[]:         just [0] for particle geometry, but can be longer for water */
  63 /* ## PARTICLES_ELEC_I[]/    Arrays with lists of i/j particle that have electrostatics  */
  64 /* ## PARTICLES_ELEC_J[]:    interactions that should be calculated in this kernel.      */
  65 /* ## PARTICLES_VDW_I[]/     Arrays with the list of i/j particle that have VdW          */
  66 /* ## PARTICLES_VDW_J[]:     interactions that should be calculated in this kernel.      */
  67 /* ##                                                                                    */
  68 /* ## Setttings for pairs of interactions (e.g. 2nd i particle against 1st j particle)   */
  69 /* ## PAIRS_IJ[]:            Array with (i,j) tuples of pairs for which interactions     */
  70 /* ##                        should be calculated in this kernel. Zero-charge particles  */
  71 /* ##                        do not have interactions with particles without vdw, and    */
  72 /* ##                        Vdw-only interactions are not evaluated in a no-vdw-kernel. */
  73 /* ## INTERACTION_FLAGS[][]: 2D matrix, dimension e.g. 3*3 for water-water interactions. */
  74 /* ##                        For each i-j pair, the element [I][J] is a list of strings  */
  75 /* ##                        defining properties/flags of this interaction. Examples     */
  76 /* ##                        include 'electrostatics'/'vdw' if that type of interaction  */
  77 /* ##                        should be evaluated, 'rsq'/'rinv'/'rinvsq' if those values  */
  78 /* ##                        are needed, and 'exactcutoff' or 'shift','switch' to        */
  79 /* ##                        decide if the force/potential should be modified. This way  */
  80 /* ##                        we only calculate values absolutely needed for each case.   */
  81
  82 /* ## Calculate the size and offset for (merged/interleaved) table data */
  83
  84 /* #if ('CubicSplineTable' in [KERNEL_ELEC,KERNEL_VDW]) or KERNEL_VF=='PotentialAndForce' */
  85 /*     #define TABLE_POINT_SIZE 4 */
  86 /* #else */
  87 /*     #define TABLE_POINT_SIZE 2 */
  88 /* #endif */
  89
  90 /* #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW */
  91 /*     #define TABLE_NINTERACTIONS 3 */
  92 /*     #define TABLE_VDW_OFFSET TABLE_POINT_SIZE */
  93 /* #elif 'Table' in KERNEL_ELEC */
  94 /*     #define TABLE_NINTERACTIONS 1 */
  95 /* #elif 'Table' in KERNEL_VDW */
  96 /*     #define TABLE_NINTERACTIONS 2 */
  97 /*     #define TABLE_VDW_OFFSET 0 */
  98 /* #else */
  99 /*     #define TABLE_NINTERACTIONS 0 */
 100 /* #endif */
 101
 102 /* #if 'Buckingham' in KERNEL_VDW */
 103 /*   #define NVDWPARAM 3 */
 104 /* #else */
 105 /*   #define NVDWPARAM 2 */
 106 /* #endif */
 107
 108 /*
 109  * Gromacs nonbonded kernel:   {KERNEL_NAME}
 110  * Electrostatics interaction: {KERNEL_ELEC}
 111  * VdW interaction:            {KERNEL_VDW}
 112  * Geometry:                   {GEOMETRY_I}-{GEOMETRY_J}
 113  * Calculate force/pot:        {KERNEL_VF}
 114  */
 115 void
 116 {KERNEL_NAME}
 117                     (t_nblist                    * gmx_restrict       nlist,
 118                      rvec                        * gmx_restrict          xx,
 119                      rvec                        * gmx_restrict          ff,
 120                      t_forcerec                  * gmx_restrict          fr,
 121                      t_mdatoms                   * gmx_restrict     mdatoms,
 122                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 123                      t_nrnb                      * gmx_restrict        nrnb)
 124 {
 125     /* ## Not all variables are used for all kernels, but any optimizing compiler fixes that, */
 126     /* ## so there is no point in going to extremes to exclude variables that are not needed. */
 127     int              i_shift_offset,i_coord_offset,j_coord_offset;
 128     int              j_index_start,j_index_end;
 129     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 130     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 131     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 132     real             *shiftvec,*fshift,*x,*f;
 133     /* #for I in PARTICLES_I */
 134     int              vdwioffset{I};
 135     real             ix{I},iy{I},iz{I},fix{I},fiy{I},fiz{I},iq{I},isai{I};
 136     /* #endfor */
 137     /* #for J in PARTICLES_J */
 138     int              vdwjidx{J};
 139     real             jx{J},jy{J},jz{J},fjx{J},fjy{J},fjz{J},jq{J},isaj{J};
 140     /* #endfor */
 141     /* #for I,J in PAIRS_IJ */
 142     real             dx{I}{J},dy{I}{J},dz{I}{J},rsq{I}{J},rinv{I}{J},rinvsq{I}{J},r{I}{J},qq{I}{J},c6_{I}{J},c12_{I}{J},cexp1_{I}{J},cexp2_{I}{J};
 143     /* #endfor */
 144     /* #if KERNEL_ELEC != 'None' */
 145     real             velec,felec,velecsum,facel,crf,krf,krf2;
 146     real             *charge;
 147     /* #endif */
 148     /* #if 'GeneralizedBorn' in KERNEL_ELEC */
 149     int              gbitab;
 150     real             vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
 151     real             *invsqrta,*dvda,*gbtab;
 152     /* #endif */
 153     /* #if KERNEL_VDW != 'None' */
 154     int              nvdwtype;
 155     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 156     int              *vdwtype;
 157     real             *vdwparam;
 158     /* #endif */
 159     /* #if 'Table' in KERNEL_ELEC or 'GeneralizedBorn' in KERNEL_ELEC or 'Table' in KERNEL_VDW */
 160     int              vfitab;
 161     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 162     real             *vftab;
 163     /* #endif */
 164     /* #if 'LJEwald' in KERNEL_VDW */
 165     /* #for I,J in PAIRS_IJ */
 166     real             c6grid_{I}{J};
 167     /* #endfor */
 168     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 169     real             *vdwgridparam;
 170     /* #endif */
 171     /* #if 'Ewald' in KERNEL_ELEC */
 172     int              ewitab;
 173     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 174     real             *ewtab;
 175     /* #endif */
 176     /* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
 177     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 178     /* #endif */
 179
 180     x                = xx[0];
 181     f                = ff[0];
 182
 183     nri              = nlist->nri;
 184     iinr             = nlist->iinr;
 185     jindex           = nlist->jindex;
 186     jjnr             = nlist->jjnr;
 187     shiftidx         = nlist->shift;
 188     gid              = nlist->gid;
 189     shiftvec         = fr->shift_vec[0];
 190     fshift           = fr->fshift[0];
 191     /* #if KERNEL_ELEC != 'None' */
 192     facel            = fr->epsfac;
 193     charge           = mdatoms->chargeA;
 194     /*     #if 'ReactionField' in KERNEL_ELEC */
 195     krf              = fr->ic->k_rf;
 196     krf2             = krf*2.0;
 197     crf              = fr->ic->c_rf;
 198     /*     #endif */
 199     /* #endif */
 200     /* #if KERNEL_VDW != 'None' */
 201     nvdwtype         = fr->ntype;
 202     vdwparam         = fr->nbfp;
 203     vdwtype          = mdatoms->typeA;
 204     /* #endif */
 205     /* #if 'LJEwald' in KERNEL_VDW */
 206     vdwgridparam     = fr->ljpme_c6grid;
 207     ewclj            = fr->ewaldcoeff_lj;
 208     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 209     ewclj2           = ewclj*ewclj;
 210     ewclj6           = ewclj2*ewclj2*ewclj2;
 211     /* #endif */
 212
 213     /* #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW */
 214     vftab            = kernel_data->table_elec_vdw->data;
 215     vftabscale       = kernel_data->table_elec_vdw->scale;
 216     /* #elif 'Table' in KERNEL_ELEC */
 217     vftab            = kernel_data->table_elec->data;
 218     vftabscale       = kernel_data->table_elec->scale;
 219     /* #elif 'Table' in KERNEL_VDW */
 220     vftab            = kernel_data->table_vdw->data;
 221     vftabscale       = kernel_data->table_vdw->scale;
 222     /* #endif */
 223
 224     /* #if 'Ewald' in KERNEL_ELEC */
 225     sh_ewald         = fr->ic->sh_ewald;
 226     /*     #if KERNEL_VF=='Force' and KERNEL_MOD_ELEC!='PotentialSwitch' */
 227     ewtab            = fr->ic->tabq_coul_F;
 228     ewtabscale       = fr->ic->tabq_scale;
 229     ewtabhalfspace   = 0.5/ewtabscale;
 230     /*     #else */
 231     ewtab            = fr->ic->tabq_coul_FDV0;
 232     ewtabscale       = fr->ic->tabq_scale;
 233     ewtabhalfspace   = 0.5/ewtabscale;
 234      /*     #endif */
 235     /* #endif */
 236
 237     /* #if KERNEL_ELEC=='GeneralizedBorn' */
 238     invsqrta         = fr->invsqrta;
 239     dvda             = fr->dvda;
 240     gbtabscale       = fr->gbtab.scale;
 241     gbtab            = fr->gbtab.data;
 242     gbinvepsdiff     = (1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
 243     /* #endif */
 244
 245     /* #if 'Water' in GEOMETRY_I */
 246     /* Setup water-specific parameters */
 247     inr              = nlist->iinr[0];
 248     /*     #for I in PARTICLES_ELEC_I */
 249     iq{I}              = facel*charge[inr+{I}];
 250     /*     #endfor */
 251     /*     #for I in PARTICLES_VDW_I */
 252     vdwioffset{I}      = {NVDWPARAM}*nvdwtype*vdwtype[inr+{I}];
 253     /*     #endfor */
 254     /* #endif */
 255
 256     /* #if 'Water' in GEOMETRY_J */
 257     /*     #for J in PARTICLES_ELEC_J */
 258     jq{J}              = charge[inr+{J}];
 259     /*     #endfor */
 260     /*     #for J in PARTICLES_VDW_J */
 261     vdwjidx{J}         = {NVDWPARAM}*vdwtype[inr+{J}];
 262     /*     #endfor */
 263     /*     #for I,J in PAIRS_IJ */
 264     /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 265     qq{I}{J}             = iq{I}*jq{J};
 266     /*         #endif */
 267     /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 268     /*             #if 'Buckingham' in KERNEL_VDW */
 269     c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 270     cexp1_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 271     cexp2_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+2];
 272     /*             #elif 'LJEwald' in KERNEL_VDW */
 273     c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 274     c12_{I}{J}           = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 275     c6grid_{I}{J}        = vdwgridparam[vdwioffset{I}+vdwjidx{J}];
 276     /*             #else */
 277     c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 278     c12_{I}{J}           = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 279     /*             #endif */
 280     /*         #endif */
 281     /*     #endfor */
 282     /* #endif */
 283
 284     /* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
 285     /*     #if KERNEL_ELEC!='None' */
 286     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 287     rcutoff          = fr->rcoulomb;
 288     /*     #else */
 289     rcutoff          = fr->rvdw;
 290     /*     #endif */
 291     rcutoff2         = rcutoff*rcutoff;
 292     /* #endif */
 293
 294     /* #if KERNEL_MOD_VDW=='PotentialShift' */
 295     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 296     rvdw             = fr->rvdw;
 297     /* #endif */
 298
 299     /* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
 300     /*     #if KERNEL_MOD_ELEC=='PotentialSwitch'  */
 301     rswitch          = fr->rcoulomb_switch;
 302     /*     #else */
 303     rswitch          = fr->rvdw_switch;
 304     /*     #endif */
 305     /* Setup switch parameters */
 306     d                = rcutoff-rswitch;
 307     swV3             = -10.0/(d*d*d);
 308     swV4             =  15.0/(d*d*d*d);
 309     swV5             =  -6.0/(d*d*d*d*d);
 310     /*     #if 'Force' in KERNEL_VF */
 311     swF2             = -30.0/(d*d*d);
 312     swF3             =  60.0/(d*d*d*d);
 313     swF4             = -30.0/(d*d*d*d*d);
 314     /*     #endif */
 315     /* #endif */
 316
 317     /* ## Keep track of the floating point operations we issue for reporting! */
 318     /* #define OUTERFLOPS 0 */
 319     /* #define INNERFLOPS 0 */
 320     outeriter        = 0;
 321     inneriter        = 0;
 322
 323     /* Start outer loop over neighborlists */
 324     for(iidx=0; iidx<nri; iidx++)
 325     {
 326         /* Load shift vector for this list */
 327         i_shift_offset   = DIM*shiftidx[iidx];
 328         shX              = shiftvec[i_shift_offset+XX];
 329         shY              = shiftvec[i_shift_offset+YY];
 330         shZ              = shiftvec[i_shift_offset+ZZ];
 331
 332         /* Load limits for loop over neighbors */
 333         j_index_start    = jindex[iidx];
 334         j_index_end      = jindex[iidx+1];
 335
 336         /* Get outer coordinate index */
 337         inr              = iinr[iidx];
 338         i_coord_offset   = DIM*inr;
 339
 340         /* Load i particle coords and add shift vector */
 341         /* ## Loop over i particles, but only include ones that we use - skip e.g. vdw-only sites for elec-only kernel */
 342         /*     #for I in PARTICLES_I */
 343         ix{I}              = shX + x[i_coord_offset+DIM*{I}+XX];
 344         iy{I}              = shY + x[i_coord_offset+DIM*{I}+YY];
 345         iz{I}              = shZ + x[i_coord_offset+DIM*{I}+ZZ];
 346         /*     #define OUTERFLOPS OUTERFLOPS+3 */
 347         /* #endfor */
 348
 349         /* #if 'Force' in KERNEL_VF */
 350         /*     #for I in PARTICLES_I */
 351         fix{I}             = 0.0;
 352         fiy{I}             = 0.0;
 353         fiz{I}             = 0.0;
 354         /*     #endfor */
 355         /* #endif */
 356
 357         /* ## For water we already preloaded parameters at the start of the kernel */
 358         /* #if not 'Water' in GEOMETRY_I */
 359         /* Load parameters for i particles */
 360         /*     #for I in PARTICLES_ELEC_I */
 361         iq{I}              = facel*charge[inr+{I}];
 362         /*         #define OUTERFLOPS OUTERFLOPS+1 */
 363         /*         #if KERNEL_ELEC=='GeneralizedBorn' */
 364         isai{I}            = invsqrta[inr+{I}];
 365         /*         #endif */
 366         /*     #endfor */
 367         /*     #for I in PARTICLES_VDW_I */
 368         vdwioffset{I}      = {NVDWPARAM}*nvdwtype*vdwtype[inr+{I}];
 369         /*     #endfor */
 370         /* #endif */
 371
 372         /* #if 'Potential' in KERNEL_VF */
 373         /* Reset potential sums */
 374         /*     #if KERNEL_ELEC != 'None' */
 375         velecsum         = 0.0;
 376         /*     #endif */
 377         /*     #if 'GeneralizedBorn' in KERNEL_ELEC */
 378         vgbsum           = 0.0;
 379         /*     #endif */
 380         /*     #if KERNEL_VDW != 'None' */
 381         vvdwsum          = 0.0;
 382         /*     #endif */
 383         /* #endif */
 384         /*     #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
 385         dvdasum          = 0.0;
 386         /*     #endif */
 387
 388         /* Start inner kernel loop */
 389         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 390         {
 391             /* Get j neighbor index, and coordinate index */
 392             jnr              = jjnr[jidx];
 393             j_coord_offset   = DIM*jnr;
 394
 395             /* load j atom coordinates */
 396             /* #for J in PARTICLES_J */
 397             jx{J}              = x[j_coord_offset+DIM*{J}+XX];
 398             jy{J}              = x[j_coord_offset+DIM*{J}+YY];
 399             jz{J}              = x[j_coord_offset+DIM*{J}+ZZ];
 400             /* #endfor */
 401
 402             /* Calculate displacement vector */
 403             /* #for I,J in PAIRS_IJ */
 404             dx{I}{J}             = ix{I} - jx{J};
 405             dy{I}{J}             = iy{I} - jy{J};
 406             dz{I}{J}             = iz{I} - jz{J};
 407             /*     #define INNERFLOPS INNERFLOPS+3 */
 408             /* #endfor */
 409
 410             /* Calculate squared distance and things based on it */
 411             /* #for I,J in PAIRS_IJ */
 412             rsq{I}{J}            = dx{I}{J}*dx{I}{J}+dy{I}{J}*dy{I}{J}+dz{I}{J}*dz{I}{J};
 413             /*     #define INNERFLOPS INNERFLOPS+5 */
 414             /* #endfor */
 415
 416             /* #for I,J in PAIRS_IJ */
 417             /*     #if 'rinv' in INTERACTION_FLAGS[I][J] */
 418             rinv{I}{J}           = gmx_invsqrt(rsq{I}{J});
 419             /*         #define INNERFLOPS INNERFLOPS+5 */
 420             /*     #endif */
 421             /* #endfor */
 422
 423             /* #for I,J in PAIRS_IJ */
 424             /*     #if 'rinvsq' in INTERACTION_FLAGS[I][J] */
 425             /*         # if 'rinv' not in INTERACTION_FLAGS[I][J] */
 426             rinvsq{I}{J}         = 1.0/rsq{I}{J};
 427             /*             #define INNERFLOPS INNERFLOPS+4 */
 428             /*         #else */
 429             rinvsq{I}{J}         = rinv{I}{J}*rinv{I}{J};
 430             /*             #define INNERFLOPS INNERFLOPS+1 */
 431             /*         #endif */
 432             /*     #endif */
 433             /* #endfor */
 434
 435             /* #if not 'Water' in GEOMETRY_J */
 436             /* Load parameters for j particles */
 437             /*     #for J in PARTICLES_ELEC_J */
 438             jq{J}              = charge[jnr+{J}];
 439             /*         #if KERNEL_ELEC=='GeneralizedBorn' */
 440             isaj{J}           = invsqrta[jnr+{J}];
 441             /*         #endif */
 442             /*     #endfor */
 443             /*     #for J in PARTICLES_VDW_J */
 444             vdwjidx{J}         = {NVDWPARAM}*vdwtype[jnr+{J}];
 445             /*     #endfor */
 446             /* #endif */
 447
 448             /* #for I,J in PAIRS_IJ */
 449
 450             /**************************
 451              * CALCULATE INTERACTIONS *
 452              **************************/
 453
 454             /*     ## Note special check for TIP4P-TIP4P. Since we are cutting of all hydrogen interactions we also cut the LJ-only O-O interaction */
 455             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] or (GEOMETRY_I=='Water4' and GEOMETRY_J=='Water4' and 'exactcutoff' in INTERACTION_FLAGS[1][1]) */
 456             /*         ## We always calculate rinv/rinvsq above to enable pipelineing in compilers (performance tested on x86) */
 457             if (rsq{I}{J}<rcutoff2)
 458             {
 459                 /*     #if 0    ## this and the next two lines is a hack to maintain auto-indentation in template file */
 460             }
 461             /*         #endif */
 462             /*     #endif */
 463
 464             /*     #if 'r' in INTERACTION_FLAGS[I][J] */
 465             r{I}{J}              = rsq{I}{J}*rinv{I}{J};
 466             /*         #define INNERFLOPS INNERFLOPS+1 */
 467             /*     #endif */
 468
 469             /*     ## For water geometries we already loaded parameters at the start of the kernel */
 470             /*     #if not 'Water' in GEOMETRY_J */
 471             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 472             qq{I}{J}             = iq{I}*jq{J};
 473             /*             #define INNERFLOPS INNERFLOPS+1 */
 474             /*         #endif */
 475             /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 476             /*             #if KERNEL_VDW=='Buckingham' */
 477             c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 478             cexp1_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 479             cexp2_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+2];
 480             /*             #elif 'LJEwald' in KERNEL_VDW */
 481             c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 482             c12_{I}{J}           = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 483             c6grid_{I}{J}        = vdwgridparam[vdwioffset{I}+vdwjidx{J}];
 484             /*             #else */
 485             c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 486             c12_{I}{J}           = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 487             /*             #endif */
 488             /*         #endif */
 489             /*     #endif */
 490
 491             /*     #if 'table' in INTERACTION_FLAGS[I][J] */
 492             /* Calculate table index by multiplying r with table scale and truncate to integer */
 493             rt               = r{I}{J}*vftabscale;
 494             vfitab           = rt;
 495             vfeps            = rt-vfitab;
 496             vfitab           = {TABLE_NINTERACTIONS}*{TABLE_POINT_SIZE}*vfitab;
 497             /*         #define INNERFLOPS INNERFLOPS+2 */
 498             /*     #endif */
 499
 500             /*     ## ELECTROSTATIC INTERACTIONS */
 501             /*     #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 502
 503             /*         #if KERNEL_ELEC=='Coulomb' */
 504
 505             /* COULOMB ELECTROSTATICS */
 506             velec            = qq{I}{J}*rinv{I}{J};
 507             /*             #define INNERFLOPS INNERFLOPS+1 */
 508             /*             #if 'Force' in KERNEL_VF */
 509             felec            = velec*rinvsq{I}{J};
 510             /*                 #define INNERFLOPS INNERFLOPS+2 */
 511             /*             #endif */
 512
 513             /*         #elif KERNEL_ELEC=='ReactionField' */
 514
 515             /* REACTION-FIELD ELECTROSTATICS */
 516             /*             #if 'Potential' in KERNEL_VF */
 517             velec            = qq{I}{J}*(rinv{I}{J}+krf*rsq{I}{J}-crf);
 518             /*                 #define INNERFLOPS INNERFLOPS+4 */
 519             /*             #endif */
 520             /*             #if 'Force' in KERNEL_VF */
 521             felec            = qq{I}{J}*(rinv{I}{J}*rinvsq{I}{J}-krf2);
 522             /*                 #define INNERFLOPS INNERFLOPS+3 */
 523             /*             #endif */
 524
 525             /*         #elif KERNEL_ELEC=='GeneralizedBorn' */
 526
 527             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 528             isaprod          = isai{I}*isaj{J};
 529             gbqqfactor       = isaprod*(-qq{I}{J})*gbinvepsdiff;
 530             gbscale          = isaprod*gbtabscale;
 531             dvdaj            = dvda[jnr+{J}];
 532             /*             #define INNERFLOPS INNERFLOPS+5 */
 533
 534             /* Calculate generalized born table index - this is a separate table from the normal one,
 535              * but we use the same procedure by multiplying r with scale and truncating to integer.
 536              */
 537             rt               = r{I}{J}*gbscale;
 538             gbitab           = rt;
 539             gbeps            = rt-gbitab;
 540             gbitab           = 4*gbitab;
 541
 542             Y                = gbtab[gbitab];
 543             F                = gbtab[gbitab+1];
 544             Geps             = gbeps*gbtab[gbitab+2];
 545             Heps2            = gbeps*gbeps*gbtab[gbitab+3];
 546             Fp               = F+Geps+Heps2;
 547             VV               = Y+gbeps*Fp;
 548             vgb              = gbqqfactor*VV;
 549             /*             #define INNERFLOPS INNERFLOPS+10 */
 550
 551             /*             #if 'Force' in KERNEL_VF */
 552             FF               = Fp+Geps+2.0*Heps2;
 553             fgb              = gbqqfactor*FF*gbscale;
 554             dvdatmp          = -0.5*(vgb+fgb*r{I}{J});
 555             dvdasum          = dvdasum + dvdatmp;
 556             dvda[jnr]        = dvdaj+dvdatmp*isaj{J}*isaj{J};
 557             /*                 #define INNERFLOPS INNERFLOPS+13 */
 558             /*             #endif */
 559             velec            = qq{I}{J}*rinv{I}{J};
 560             /*                 #define INNERFLOPS INNERFLOPS+1 */
 561             /*             #if 'Force' in KERNEL_VF */
 562             felec            = (velec*rinv{I}{J}-fgb)*rinv{I}{J};
 563             /*                 #define INNERFLOPS INNERFLOPS+3 */
 564             /*             #endif */
 565
 566             /*         #elif KERNEL_ELEC=='Ewald' */
 567             /* EWALD ELECTROSTATICS */
 568
 569             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 570             ewrt             = r{I}{J}*ewtabscale;
 571             ewitab           = ewrt;
 572             eweps            = ewrt-ewitab;
 573             /*             #define INNERFLOPS INNERFLOPS+2 */
 574             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_ELEC=='PotentialSwitch' */
 575             ewitab           = 4*ewitab;
 576             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 577             /*                 #define INNERFLOPS INNERFLOPS+4 */
 578             /*                 #if KERNEL_MOD_ELEC=='PotentialShift' */
 579             velec            = qq{I}{J}*((rinv{I}{J}-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 580             /*                     #define INNERFLOPS INNERFLOPS+7 */
 581             /*                 #else */
 582             velec            = qq{I}{J}*(rinv{I}{J}-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 583             /*                     #define INNERFLOPS INNERFLOPS+6 */
 584             /*                 #endif */
 585             /*                 #if 'Force' in KERNEL_VF */
 586             felec            = qq{I}{J}*rinv{I}{J}*(rinvsq{I}{J}-felec);
 587             /*                      #define INNERFLOPS INNERFLOPS+3 */
 588             /*                 #endif */
 589             /*             #elif KERNEL_VF=='Force' */
 590             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 591             felec            = qq{I}{J}*rinv{I}{J}*(rinvsq{I}{J}-felec);
 592             /*                 #define INNERFLOPS INNERFLOPS+7 */
 593             /*             #endif */
 594
 595             /*         #elif KERNEL_ELEC=='CubicSplineTable' */
 596
 597             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 598             /*             #if 'Potential' in KERNEL_VF */
 599             Y                = vftab[vfitab];
 600             /*             #endif */
 601             F                = vftab[vfitab+1];
 602             Geps             = vfeps*vftab[vfitab+2];
 603             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 604             Fp               = F+Geps+Heps2;
 605             /*             #define INNERFLOPS INNERFLOPS+5 */
 606             /*             #if 'Potential' in KERNEL_VF */
 607             VV               = Y+vfeps*Fp;
 608             velec            = qq{I}{J}*VV;
 609             /*                 #define INNERFLOPS INNERFLOPS+3 */
 610             /*             #endif */
 611             /*             #if 'Force' in KERNEL_VF */
 612             FF               = Fp+Geps+2.0*Heps2;
 613             felec            = -qq{I}{J}*FF*vftabscale*rinv{I}{J};
 614             /*                 #define INNERFLOPS INNERFLOPS+7 */
 615             /*             #endif */
 616             /*         #endif */
 617             /*         ## End of check for electrostatics interaction forms */
 618             /*     #endif */
 619             /*     ## END OF ELECTROSTATIC INTERACTION CHECK FOR PAIR I-J */
 620
 621             /*     #if 'vdw' in INTERACTION_FLAGS[I][J] */
 622
 623             /*         #if KERNEL_VDW=='LennardJones' */
 624
 625             /* LENNARD-JONES DISPERSION/REPULSION */
 626
 627             rinvsix          = rinvsq{I}{J}*rinvsq{I}{J}*rinvsq{I}{J};
 628             /*             #define INNERFLOPS INNERFLOPS+2 */
 629             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch' */
 630             vvdw6            = c6_{I}{J}*rinvsix;
 631             vvdw12           = c12_{I}{J}*rinvsix*rinvsix;
 632             /*                 #define INNERFLOPS INNERFLOPS+3 */
 633             /*                 #if KERNEL_MOD_VDW=='PotentialShift' */
 634             vvdw             = (vvdw12 - c12_{I}{J}*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_{I}{J}*sh_vdw_invrcut6)*(1.0/6.0);
 635             /*                     #define INNERFLOPS INNERFLOPS+8 */
 636             /*                 #else */
 637             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 638             /*                     #define INNERFLOPS INNERFLOPS+3 */
 639             /*                 #endif */
 640             /*                 ## Check for force inside potential check, i.e. this means we already did the potential part */
 641             /*                 #if 'Force' in KERNEL_VF */
 642             fvdw             = (vvdw12-vvdw6)*rinvsq{I}{J};
 643             /*                     #define INNERFLOPS INNERFLOPS+2 */
 644             /*                 #endif */
 645             /*             #elif KERNEL_VF=='Force' */
 646             /*                 ## Force-only LennardJones makes it possible to save 1 flop (they do add up...) */
 647             fvdw             = (c12_{I}{J}*rinvsix-c6_{I}{J})*rinvsix*rinvsq{I}{J};
 648             /*                 #define INNERFLOPS INNERFLOPS+4 */
 649             /*             #endif */
 650
 651             /*         #elif KERNEL_VDW=='Buckingham' */
 652
 653             /* BUCKINGHAM DISPERSION/REPULSION */
 654             rinvsix          = rinvsq{I}{J}*rinvsq{I}{J}*rinvsq{I}{J};
 655             vvdw6            = c6_{I}{J}*rinvsix;
 656             br               = cexp2_{I}{J}*r{I}{J};
 657             vvdwexp          = cexp1_{I}{J}*exp(-br);
 658             /*             ## Estimate exp() to 25 flops */
 659             /*             #define INNERFLOPS INNERFLOPS+31 */
 660             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch'  */
 661             /*                 #if KERNEL_MOD_VDW=='PotentialShift' */
 662             vvdw             = (vvdwexp-cexp1_{I}{J}*exp(-cexp2_{I}{J}*rvdw)) - (vvdw6 - c6_{I}{J}*sh_vdw_invrcut6)*(1.0/6.0);
 663             /*                     #define INNERFLOPS INNERFLOPS+33 */
 664             /*                  #else */
 665             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 666             /*                     #define INNERFLOPS INNERFLOPS+2 */
 667             /*                 #endif */
 668             /*             #endif */
 669             /*             #if 'Force' in KERNEL_VF */
 670             fvdw             = (br*vvdwexp-vvdw6)*rinvsq{I}{J};
 671             /*                 #define INNERFLOPS INNERFLOPS+3 */
 672             /*             #endif */
 673
 674             /*         #elif KERNEL_VDW=='CubicSplineTable' */
 675
 676             /* CUBIC SPLINE TABLE DISPERSION */
 677             vfitab          += {TABLE_VDW_OFFSET};
 678             /*             #if 'Potential' in KERNEL_VF */
 679             Y                = vftab[vfitab];
 680             /*             #endif */
 681             F                = vftab[vfitab+1];
 682             Geps             = vfeps*vftab[vfitab+2];
 683             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 684             Fp               = F+Geps+Heps2;
 685             /*             #define INNERFLOPS INNERFLOPS+5 */
 686             /*             #if 'Potential' in KERNEL_VF */
 687             VV               = Y+vfeps*Fp;
 688             vvdw6            = c6_{I}{J}*VV;
 689             /*                 #define INNERFLOPS INNERFLOPS+3 */
 690             /*             #endif */
 691             /*             #if 'Force' in KERNEL_VF */
 692             FF               = Fp+Geps+2.0*Heps2;
 693             fvdw6            = c6_{I}{J}*FF;
 694             /*                 #define INNERFLOPS INNERFLOPS+4 */
 695             /*             #endif */
 696
 697             /* CUBIC SPLINE TABLE REPULSION */
 698             /*             #if 'Potential' in KERNEL_VF */
 699             Y                = vftab[vfitab+4];
 700             /*             #endif */
 701             F                = vftab[vfitab+5];
 702             Geps             = vfeps*vftab[vfitab+6];
 703             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 704             Fp               = F+Geps+Heps2;
 705             /*             #define INNERFLOPS INNERFLOPS+5 */
 706             /*             #if 'Potential' in KERNEL_VF */
 707             VV               = Y+vfeps*Fp;
 708             vvdw12           = c12_{I}{J}*VV;
 709             /*                 #define INNERFLOPS INNERFLOPS+3 */
 710             /*             #endif */
 711             /*             #if 'Force' in KERNEL_VF */
 712             FF               = Fp+Geps+2.0*Heps2;
 713             fvdw12           = c12_{I}{J}*FF;
 714             /*                 #define INNERFLOPS INNERFLOPS+4 */
 715             /*             #endif */
 716             /*             #if 'Potential' in KERNEL_VF */
 717             vvdw             = vvdw12+vvdw6;
 718             /*                 #define INNERFLOPS INNERFLOPS+1 */
 719             /*             #endif */
 720             /*             #if 'Force' in KERNEL_VF */
 721             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv{I}{J};
 722             /*                 #define INNERFLOPS INNERFLOPS+4 */
 723             /*             #endif */
 724
 725             /*         #elif KERNEL_VDW=='LJEwald' */
 726
 727             rinvsix          = rinvsq{I}{J}*rinvsq{I}{J}*rinvsq{I}{J};
 728             ewcljrsq         = ewclj2*rsq{I}{J};
 729             exponent         = exp(-ewcljrsq);
 730             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 731             /*             #define INNERFLOPS INNERFLOPS+9 */
 732             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch' */
 733             vvdw6            = (c6_{I}{J}-c6grid_{I}{J}*(1.0-poly))*rinvsix;
 734             vvdw12           = c12_{I}{J}*rinvsix*rinvsix;
 735             /*                 #define INNERFLOPS INNERFLOPS+6 */
 736             /*                 #if KERNEL_MOD_VDW=='PotentialShift' */
 737             vvdw             = (vvdw12 - c12_{I}{J}*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_{I}{J}*sh_vdw_invrcut6 - c6grid_{I}{J}*sh_lj_ewald)*(1.0/6.0);
 738             /*                     #define INNERFLOPS INNERFLOPS+9 */
 739             /*                 #else */
 740             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 741             /*                     #define INNERFLOPS INNERFLOPS+3 */
 742             /*                 #endif */
 743             /*                 ## Check for force inside potential check, i.e. this means we already did the potential part */
 744             /*                 #if 'Force' in KERNEL_VF */
 745             fvdw             = (vvdw12 - vvdw6 - c6grid_{I}{J}*(1.0/6.0)*exponent*ewclj6)*rinvsq{I}{J};
 746             /*                     #define INNERFLOPS INNERFLOPS+6 */
 747             /*                 #endif */
 748             /*             #elif KERNEL_VF=='Force' */
 749             /*                 ## Force-only LennardJones makes it possible to save 1 flop (they do add up...) */
 750             fvdw             = (((c12_{I}{J}*rinvsix - c6_{I}{J} + c6grid_{I}{J}*(1.0-poly))*rinvsix) - c6grid_{I}{J}*(1.0/6.0)*exponent*ewclj6)*rinvsq{I}{J};
 751             /*                 #define INNERFLOPS INNERFLOPS+11 */
 752             /*             #endif */
 753             /*         #endif */
 754             /*         ## End of check for vdw interaction forms */
 755             /*     #endif */
 756             /*     ## END OF VDW INTERACTION CHECK FOR PAIR I-J */
 757
 758             /*     #if 'switch' in INTERACTION_FLAGS[I][J] */
 759             d                = r{I}{J}-rswitch;
 760             d                = (d>0.0) ? d : 0.0;
 761             d2               = d*d;
 762             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 763             /*         #define INNERFLOPS INNERFLOPS+9 */
 764
 765             /*         #if 'Force' in KERNEL_VF */
 766             dsw              = d2*(swF2+d*(swF3+d*swF4));
 767             /*             #define INNERFLOPS INNERFLOPS+5 */
 768             /*         #endif */
 769
 770             /* Evaluate switch function */
 771             /*         #if 'Force' in KERNEL_VF */
 772             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 773             /*             #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
 774             felec            = felec*sw - rinv{I}{J}*velec*dsw;
 775             /*                 #define INNERFLOPS INNERFLOPS+3 */
 776             /*             #endif */
 777             /*             #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
 778             fvdw             = fvdw*sw - rinv{I}{J}*vvdw*dsw;
 779             /*                 #define INNERFLOPS INNERFLOPS+3 */
 780             /*             #endif */
 781             /*         #endif */
 782             /*         #if 'Potential' in KERNEL_VF */
 783             /*             #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
 784             velec           *= sw;
 785             /*                 #define INNERFLOPS INNERFLOPS+1 */
 786             /*             #endif */
 787             /*             #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
 788             vvdw            *= sw;
 789             /*                 #define INNERFLOPS INNERFLOPS+1 */
 790             /*             #endif */
 791             /*         #endif */
 792             /*     #endif */
 793
 794             /*     #if 'Potential' in KERNEL_VF */
 795             /* Update potential sums from outer loop */
 796             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 797             velecsum        += velec;
 798             /*             #define INNERFLOPS INNERFLOPS+1 */
 799             /*             #if KERNEL_ELEC=='GeneralizedBorn' */
 800             vgbsum          += vgb;
 801             /*                 #define INNERFLOPS INNERFLOPS+1 */
 802             /*             #endif */
 803             /*         #endif */
 804             /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 805             vvdwsum         += vvdw;
 806             /*             #define INNERFLOPS INNERFLOPS+1 */
 807             /*         #endif */
 808             /*     #endif */
 809
 810             /*     #if 'Force' in KERNEL_VF */
 811
 812             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] and 'vdw' in INTERACTION_FLAGS[I][J] */
 813             fscal            = felec+fvdw;
 814             /*             #define INNERFLOPS INNERFLOPS+1 */
 815             /*         #elif 'electrostatics' in INTERACTION_FLAGS[I][J] */
 816             fscal            = felec;
 817             /*         #elif 'vdw' in INTERACTION_FLAGS[I][J] */
 818             fscal            = fvdw;
 819             /*        #endif */
 820
 821             /* Calculate temporary vectorial force */
 822             tx               = fscal*dx{I}{J};
 823             ty               = fscal*dy{I}{J};
 824             tz               = fscal*dz{I}{J};
 825
 826             /* Update vectorial force */
 827             fix{I}            += tx;
 828             fiy{I}            += ty;
 829             fiz{I}            += tz;
 830             f[j_coord_offset+DIM*{J}+XX] -= tx;
 831             f[j_coord_offset+DIM*{J}+YY] -= ty;
 832             f[j_coord_offset+DIM*{J}+ZZ] -= tz;
 833
 834             /*         #define INNERFLOPS INNERFLOPS+9 */
 835             /*     #endif */
 836
 837             /*     ## Note special check for TIP4P-TIP4P. Since we are cutting of all hydrogen interactions we also cut the LJ-only O-O interaction */
 838             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] or (GEOMETRY_I=='Water4' and GEOMETRY_J=='Water4' and 'exactcutoff' in INTERACTION_FLAGS[1][1]) */
 839             /*         #if 0    ## This and next two lines is a hack to maintain indentation in template file */
 840             {
 841                 /*     #endif */
 842             }
 843             /*     #endif */
 844             /*    ## End of check for the interaction being outside the cutoff */
 845
 846             /* #endfor */
 847             /* ## End of loop over i-j interaction pairs */
 848
 849             /* Inner loop uses {INNERFLOPS} flops */
 850         }
 851         /* End of innermost loop */
 852
 853         /* #if 'Force' in KERNEL_VF */
 854         tx = ty = tz = 0;
 855         /*     #for I in PARTICLES_I */
 856         f[i_coord_offset+DIM*{I}+XX] += fix{I};
 857         f[i_coord_offset+DIM*{I}+YY] += fiy{I};
 858         f[i_coord_offset+DIM*{I}+ZZ] += fiz{I};
 859         tx                         += fix{I};
 860         ty                         += fiy{I};
 861         tz                         += fiz{I};
 862         /*         #define OUTERFLOPS OUTERFLOPS+6 */
 863         /*     #endfor */
 864         fshift[i_shift_offset+XX]  += tx;
 865         fshift[i_shift_offset+YY]  += ty;
 866         fshift[i_shift_offset+ZZ]  += tz;
 867         /*     #define OUTERFLOPS OUTERFLOPS+3 */
 868         /* #endif */
 869
 870         /* #if 'Potential' in KERNEL_VF */
 871         ggid                        = gid[iidx];
 872         /* Update potential energies */
 873         /*     #if KERNEL_ELEC != 'None' */
 874         kernel_data->energygrp_elec[ggid] += velecsum;
 875         /*         #define OUTERFLOPS OUTERFLOPS+1 */
 876         /*     #endif */
 877         /*     #if 'GeneralizedBorn' in KERNEL_ELEC */
 878         kernel_data->energygrp_polarization[ggid] += vgbsum;
 879         /*         #define OUTERFLOPS OUTERFLOPS+1 */
 880         /*     #endif */
 881         /*     #if KERNEL_VDW != 'None' */
 882         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 883         /*         #define OUTERFLOPS OUTERFLOPS+1 */
 884         /*     #endif */
 885         /* #endif */
 886         /*     #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
 887         dvda[inr]                   = dvda[inr] + dvdasum*isai{I}*isai{I};
 888         /*     #endif */
 889
 890         /* Increment number of inner iterations */
 891         inneriter                  += j_index_end - j_index_start;
 892
 893         /* Outer loop uses {OUTERFLOPS} flops */
 894     }
 895
 896     /* Increment number of outer iterations */
 897     outeriter        += nri;
 898
 899     /* Update outer/inner flops */
 900     /* ## NB: This is not important, it just affects the flopcount. However, since our preprocessor is */
 901     /* ## primitive and replaces aggressively even in strings inside these directives, we need to      */
 902     /* ## assemble the main part of the name (containing KERNEL/ELEC/VDW) directly in the source.      */
 903     /* #if GEOMETRY_I == 'Water3'            */
 904     /*     #define ISUFFIX '_W3'             */
 905     /* #elif GEOMETRY_I == 'Water4'          */
 906     /*     #define ISUFFIX '_W4'             */
 907     /* #else                                 */
 908     /*     #define ISUFFIX ''                */
 909     /* #endif                                */
 910     /* #if GEOMETRY_J == 'Water3'            */
 911     /*     #define JSUFFIX 'W3'              */
 912     /* #elif GEOMETRY_J == 'Water4'          */
 913     /*     #define JSUFFIX 'W4'              */
 914     /* #else                                 */
 915     /*     #define JSUFFIX ''                */
 916     /* #endif                                */
 917     /* #if 'PotentialAndForce' in KERNEL_VF  */
 918     /*     #define VFSUFFIX  '_VF'           */
 919     /* #elif 'Potential' in KERNEL_VF        */
 920     /*     #define VFSUFFIX '_V'             */
 921     /* #else                                 */
 922     /*     #define VFSUFFIX '_F'             */
 923     /* #endif                                */
 924
 925     /* #if KERNEL_ELEC != 'None' and KERNEL_VDW != 'None' */
 926     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
 927     /* #elif KERNEL_ELEC != 'None' */
 928     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
 929     /* #else */
 930     inc_nrnb(nrnb,eNR_NBKERNEL_VDW{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
 931     /* #endif  */
 932 }