src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_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_ElecRFCut_VdwNone_GeomP1P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            None
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_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
  64     x                = xx[0];
  65     f                = ff[0];
  66
  67     nri              = nlist->nri;
  68     iinr             = nlist->iinr;
  69     jindex           = nlist->jindex;
  70     jjnr             = nlist->jjnr;
  71     shiftidx         = nlist->shift;
  72     gid              = nlist->gid;
  73     shiftvec         = fr->shift_vec[0];
  74     fshift           = fr->fshift[0];
  75     facel            = fr->epsfac;
  76     charge           = mdatoms->chargeA;
  77     krf              = fr->ic->k_rf;
  78     krf2             = krf*2.0;
  79     crf              = fr->ic->c_rf;
  80
  81     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
  82     rcutoff          = fr->rcoulomb;
  83     rcutoff2         = rcutoff*rcutoff;
  84
  85     outeriter        = 0;
  86     inneriter        = 0;
  87
  88     /* Start outer loop over neighborlists */
  89     for(iidx=0; iidx<nri; iidx++)
  90     {
  91         /* Load shift vector for this list */
  92         i_shift_offset   = DIM*shiftidx[iidx];
  93         shX              = shiftvec[i_shift_offset+XX];
  94         shY              = shiftvec[i_shift_offset+YY];
  95         shZ              = shiftvec[i_shift_offset+ZZ];
  96
  97         /* Load limits for loop over neighbors */
  98         j_index_start    = jindex[iidx];
  99         j_index_end      = jindex[iidx+1];
 100
 101         /* Get outer coordinate index */
 102         inr              = iinr[iidx];
 103         i_coord_offset   = DIM*inr;
 104
 105         /* Load i particle coords and add shift vector */
 106         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 107         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 108         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 109
 110         fix0             = 0.0;
 111         fiy0             = 0.0;
 112         fiz0             = 0.0;
 113
 114         /* Load parameters for i particles */
 115         iq0              = facel*charge[inr+0];
 116
 117         /* Reset potential sums */
 118         velecsum         = 0.0;
 119
 120         /* Start inner kernel loop */
 121         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 122         {
 123             /* Get j neighbor index, and coordinate index */
 124             jnr              = jjnr[jidx];
 125             j_coord_offset   = DIM*jnr;
 126
 127             /* load j atom coordinates */
 128             jx0              = x[j_coord_offset+DIM*0+XX];
 129             jy0              = x[j_coord_offset+DIM*0+YY];
 130             jz0              = x[j_coord_offset+DIM*0+ZZ];
 131
 132             /* Calculate displacement vector */
 133             dx00             = ix0 - jx0;
 134             dy00             = iy0 - jy0;
 135             dz00             = iz0 - jz0;
 136
 137             /* Calculate squared distance and things based on it */
 138             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 139
 140             rinv00           = gmx_invsqrt(rsq00);
 141
 142             rinvsq00         = rinv00*rinv00;
 143
 144             /* Load parameters for j particles */
 145             jq0              = charge[jnr+0];
 146
 147             /**************************
 148              * CALCULATE INTERACTIONS *
 149              **************************/
 150
 151             if (rsq00<rcutoff2)
 152             {
 153
 154             qq00             = iq0*jq0;
 155
 156             /* REACTION-FIELD ELECTROSTATICS */
 157             velec            = qq00*(rinv00+krf*rsq00-crf);
 158             felec            = qq00*(rinv00*rinvsq00-krf2);
 159
 160             /* Update potential sums from outer loop */
 161             velecsum        += velec;
 162
 163             fscal            = felec;
 164
 165             /* Calculate temporary vectorial force */
 166             tx               = fscal*dx00;
 167             ty               = fscal*dy00;
 168             tz               = fscal*dz00;
 169
 170             /* Update vectorial force */
 171             fix0            += tx;
 172             fiy0            += ty;
 173             fiz0            += tz;
 174             f[j_coord_offset+DIM*0+XX] -= tx;
 175             f[j_coord_offset+DIM*0+YY] -= ty;
 176             f[j_coord_offset+DIM*0+ZZ] -= tz;
 177
 178             }
 179
 180             /* Inner loop uses 32 flops */
 181         }
 182         /* End of innermost loop */
 183
 184         tx = ty = tz = 0;
 185         f[i_coord_offset+DIM*0+XX] += fix0;
 186         f[i_coord_offset+DIM*0+YY] += fiy0;
 187         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 188         tx                         += fix0;
 189         ty                         += fiy0;
 190         tz                         += fiz0;
 191         fshift[i_shift_offset+XX]  += tx;
 192         fshift[i_shift_offset+YY]  += ty;
 193         fshift[i_shift_offset+ZZ]  += tz;
 194
 195         ggid                        = gid[iidx];
 196         /* Update potential energies */
 197         kernel_data->energygrp_elec[ggid] += velecsum;
 198
 199         /* Increment number of inner iterations */
 200         inneriter                  += j_index_end - j_index_start;
 201
 202         /* Outer loop uses 14 flops */
 203     }
 204
 205     /* Increment number of outer iterations */
 206     outeriter        += nri;
 207
 208     /* Update outer/inner flops */
 209
 210     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*32);
 211 }
 212 /*
 213  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_c
 214  * Electrostatics interaction: ReactionField
 215  * VdW interaction:            None
 216  * Geometry:                   Particle-Particle
 217  * Calculate force/pot:        Force
 218  */
 219 void
 220 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_c
 221                     (t_nblist * gmx_restrict                nlist,
 222                      rvec * gmx_restrict                    xx,
 223                      rvec * gmx_restrict                    ff,
 224                      t_forcerec * gmx_restrict              fr,
 225                      t_mdatoms * gmx_restrict               mdatoms,
 226                      nb_kernel_data_t * gmx_restrict        kernel_data,
 227                      t_nrnb * gmx_restrict                  nrnb)
 228 {
 229     int              i_shift_offset,i_coord_offset,j_coord_offset;
 230     int              j_index_start,j_index_end;
 231     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 232     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 233     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 234     real             *shiftvec,*fshift,*x,*f;
 235     int              vdwioffset0;
 236     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 237     int              vdwjidx0;
 238     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 239     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 240     real             velec,felec,velecsum,facel,crf,krf,krf2;
 241     real             *charge;
 242
 243     x                = xx[0];
 244     f                = ff[0];
 245
 246     nri              = nlist->nri;
 247     iinr             = nlist->iinr;
 248     jindex           = nlist->jindex;
 249     jjnr             = nlist->jjnr;
 250     shiftidx         = nlist->shift;
 251     gid              = nlist->gid;
 252     shiftvec         = fr->shift_vec[0];
 253     fshift           = fr->fshift[0];
 254     facel            = fr->epsfac;
 255     charge           = mdatoms->chargeA;
 256     krf              = fr->ic->k_rf;
 257     krf2             = krf*2.0;
 258     crf              = fr->ic->c_rf;
 259
 260     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 261     rcutoff          = fr->rcoulomb;
 262     rcutoff2         = rcutoff*rcutoff;
 263
 264     outeriter        = 0;
 265     inneriter        = 0;
 266
 267     /* Start outer loop over neighborlists */
 268     for(iidx=0; iidx<nri; iidx++)
 269     {
 270         /* Load shift vector for this list */
 271         i_shift_offset   = DIM*shiftidx[iidx];
 272         shX              = shiftvec[i_shift_offset+XX];
 273         shY              = shiftvec[i_shift_offset+YY];
 274         shZ              = shiftvec[i_shift_offset+ZZ];
 275
 276         /* Load limits for loop over neighbors */
 277         j_index_start    = jindex[iidx];
 278         j_index_end      = jindex[iidx+1];
 279
 280         /* Get outer coordinate index */
 281         inr              = iinr[iidx];
 282         i_coord_offset   = DIM*inr;
 283
 284         /* Load i particle coords and add shift vector */
 285         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 286         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 287         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 288
 289         fix0             = 0.0;
 290         fiy0             = 0.0;
 291         fiz0             = 0.0;
 292
 293         /* Load parameters for i particles */
 294         iq0              = facel*charge[inr+0];
 295
 296         /* Start inner kernel loop */
 297         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 298         {
 299             /* Get j neighbor index, and coordinate index */
 300             jnr              = jjnr[jidx];
 301             j_coord_offset   = DIM*jnr;
 302
 303             /* load j atom coordinates */
 304             jx0              = x[j_coord_offset+DIM*0+XX];
 305             jy0              = x[j_coord_offset+DIM*0+YY];
 306             jz0              = x[j_coord_offset+DIM*0+ZZ];
 307
 308             /* Calculate displacement vector */
 309             dx00             = ix0 - jx0;
 310             dy00             = iy0 - jy0;
 311             dz00             = iz0 - jz0;
 312
 313             /* Calculate squared distance and things based on it */
 314             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 315
 316             rinv00           = gmx_invsqrt(rsq00);
 317
 318             rinvsq00         = rinv00*rinv00;
 319
 320             /* Load parameters for j particles */
 321             jq0              = charge[jnr+0];
 322
 323             /**************************
 324              * CALCULATE INTERACTIONS *
 325              **************************/
 326
 327             if (rsq00<rcutoff2)
 328             {
 329
 330             qq00             = iq0*jq0;
 331
 332             /* REACTION-FIELD ELECTROSTATICS */
 333             felec            = qq00*(rinv00*rinvsq00-krf2);
 334
 335             fscal            = felec;
 336
 337             /* Calculate temporary vectorial force */
 338             tx               = fscal*dx00;
 339             ty               = fscal*dy00;
 340             tz               = fscal*dz00;
 341
 342             /* Update vectorial force */
 343             fix0            += tx;
 344             fiy0            += ty;
 345             fiz0            += tz;
 346             f[j_coord_offset+DIM*0+XX] -= tx;
 347             f[j_coord_offset+DIM*0+YY] -= ty;
 348             f[j_coord_offset+DIM*0+ZZ] -= tz;
 349
 350             }
 351
 352             /* Inner loop uses 27 flops */
 353         }
 354         /* End of innermost loop */
 355
 356         tx = ty = tz = 0;
 357         f[i_coord_offset+DIM*0+XX] += fix0;
 358         f[i_coord_offset+DIM*0+YY] += fiy0;
 359         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 360         tx                         += fix0;
 361         ty                         += fiy0;
 362         tz                         += fiz0;
 363         fshift[i_shift_offset+XX]  += tx;
 364         fshift[i_shift_offset+YY]  += ty;
 365         fshift[i_shift_offset+ZZ]  += tz;
 366
 367         /* Increment number of inner iterations */
 368         inneriter                  += j_index_end - j_index_start;
 369
 370         /* Outer loop uses 13 flops */
 371     }
 372
 373     /* Increment number of outer iterations */
 374     outeriter        += nri;
 375
 376     /* Update outer/inner flops */
 377
 378     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*27);
 379 }