src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_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_ElecRF_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_ElecRF_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     outeriter        = 0;
  82     inneriter        = 0;
  83
  84     /* Start outer loop over neighborlists */
  85     for(iidx=0; iidx<nri; iidx++)
  86     {
  87         /* Load shift vector for this list */
  88         i_shift_offset   = DIM*shiftidx[iidx];
  89         shX              = shiftvec[i_shift_offset+XX];
  90         shY              = shiftvec[i_shift_offset+YY];
  91         shZ              = shiftvec[i_shift_offset+ZZ];
  92
  93         /* Load limits for loop over neighbors */
  94         j_index_start    = jindex[iidx];
  95         j_index_end      = jindex[iidx+1];
  96
  97         /* Get outer coordinate index */
  98         inr              = iinr[iidx];
  99         i_coord_offset   = DIM*inr;
 100
 101         /* Load i particle coords and add shift vector */
 102         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 103         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 104         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 105
 106         fix0             = 0.0;
 107         fiy0             = 0.0;
 108         fiz0             = 0.0;
 109
 110         /* Load parameters for i particles */
 111         iq0              = facel*charge[inr+0];
 112
 113         /* Reset potential sums */
 114         velecsum         = 0.0;
 115
 116         /* Start inner kernel loop */
 117         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 118         {
 119             /* Get j neighbor index, and coordinate index */
 120             jnr              = jjnr[jidx];
 121             j_coord_offset   = DIM*jnr;
 122
 123             /* load j atom coordinates */
 124             jx0              = x[j_coord_offset+DIM*0+XX];
 125             jy0              = x[j_coord_offset+DIM*0+YY];
 126             jz0              = x[j_coord_offset+DIM*0+ZZ];
 127
 128             /* Calculate displacement vector */
 129             dx00             = ix0 - jx0;
 130             dy00             = iy0 - jy0;
 131             dz00             = iz0 - jz0;
 132
 133             /* Calculate squared distance and things based on it */
 134             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 135
 136             rinv00           = gmx_invsqrt(rsq00);
 137
 138             rinvsq00         = rinv00*rinv00;
 139
 140             /* Load parameters for j particles */
 141             jq0              = charge[jnr+0];
 142
 143             /**************************
 144              * CALCULATE INTERACTIONS *
 145              **************************/
 146
 147             qq00             = iq0*jq0;
 148
 149             /* REACTION-FIELD ELECTROSTATICS */
 150             velec            = qq00*(rinv00+krf*rsq00-crf);
 151             felec            = qq00*(rinv00*rinvsq00-krf2);
 152
 153             /* Update potential sums from outer loop */
 154             velecsum        += velec;
 155
 156             fscal            = felec;
 157
 158             /* Calculate temporary vectorial force */
 159             tx               = fscal*dx00;
 160             ty               = fscal*dy00;
 161             tz               = fscal*dz00;
 162
 163             /* Update vectorial force */
 164             fix0            += tx;
 165             fiy0            += ty;
 166             fiz0            += tz;
 167             f[j_coord_offset+DIM*0+XX] -= tx;
 168             f[j_coord_offset+DIM*0+YY] -= ty;
 169             f[j_coord_offset+DIM*0+ZZ] -= tz;
 170
 171             /* Inner loop uses 32 flops */
 172         }
 173         /* End of innermost loop */
 174
 175         tx = ty = tz = 0;
 176         f[i_coord_offset+DIM*0+XX] += fix0;
 177         f[i_coord_offset+DIM*0+YY] += fiy0;
 178         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 179         tx                         += fix0;
 180         ty                         += fiy0;
 181         tz                         += fiz0;
 182         fshift[i_shift_offset+XX]  += tx;
 183         fshift[i_shift_offset+YY]  += ty;
 184         fshift[i_shift_offset+ZZ]  += tz;
 185
 186         ggid                        = gid[iidx];
 187         /* Update potential energies */
 188         kernel_data->energygrp_elec[ggid] += velecsum;
 189
 190         /* Increment number of inner iterations */
 191         inneriter                  += j_index_end - j_index_start;
 192
 193         /* Outer loop uses 14 flops */
 194     }
 195
 196     /* Increment number of outer iterations */
 197     outeriter        += nri;
 198
 199     /* Update outer/inner flops */
 200
 201     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*32);
 202 }
 203 /*
 204  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomP1P1_F_c
 205  * Electrostatics interaction: ReactionField
 206  * VdW interaction:            None
 207  * Geometry:                   Particle-Particle
 208  * Calculate force/pot:        Force
 209  */
 210 void
 211 nb_kernel_ElecRF_VdwNone_GeomP1P1_F_c
 212                     (t_nblist * gmx_restrict                nlist,
 213                      rvec * gmx_restrict                    xx,
 214                      rvec * gmx_restrict                    ff,
 215                      t_forcerec * gmx_restrict              fr,
 216                      t_mdatoms * gmx_restrict               mdatoms,
 217                      nb_kernel_data_t * gmx_restrict        kernel_data,
 218                      t_nrnb * gmx_restrict                  nrnb)
 219 {
 220     int              i_shift_offset,i_coord_offset,j_coord_offset;
 221     int              j_index_start,j_index_end;
 222     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 223     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 224     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 225     real             *shiftvec,*fshift,*x,*f;
 226     int              vdwioffset0;
 227     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 228     int              vdwjidx0;
 229     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 230     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 231     real             velec,felec,velecsum,facel,crf,krf,krf2;
 232     real             *charge;
 233
 234     x                = xx[0];
 235     f                = ff[0];
 236
 237     nri              = nlist->nri;
 238     iinr             = nlist->iinr;
 239     jindex           = nlist->jindex;
 240     jjnr             = nlist->jjnr;
 241     shiftidx         = nlist->shift;
 242     gid              = nlist->gid;
 243     shiftvec         = fr->shift_vec[0];
 244     fshift           = fr->fshift[0];
 245     facel            = fr->epsfac;
 246     charge           = mdatoms->chargeA;
 247     krf              = fr->ic->k_rf;
 248     krf2             = krf*2.0;
 249     crf              = fr->ic->c_rf;
 250
 251     outeriter        = 0;
 252     inneriter        = 0;
 253
 254     /* Start outer loop over neighborlists */
 255     for(iidx=0; iidx<nri; iidx++)
 256     {
 257         /* Load shift vector for this list */
 258         i_shift_offset   = DIM*shiftidx[iidx];
 259         shX              = shiftvec[i_shift_offset+XX];
 260         shY              = shiftvec[i_shift_offset+YY];
 261         shZ              = shiftvec[i_shift_offset+ZZ];
 262
 263         /* Load limits for loop over neighbors */
 264         j_index_start    = jindex[iidx];
 265         j_index_end      = jindex[iidx+1];
 266
 267         /* Get outer coordinate index */
 268         inr              = iinr[iidx];
 269         i_coord_offset   = DIM*inr;
 270
 271         /* Load i particle coords and add shift vector */
 272         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 273         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 274         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 275
 276         fix0             = 0.0;
 277         fiy0             = 0.0;
 278         fiz0             = 0.0;
 279
 280         /* Load parameters for i particles */
 281         iq0              = facel*charge[inr+0];
 282
 283         /* Start inner kernel loop */
 284         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 285         {
 286             /* Get j neighbor index, and coordinate index */
 287             jnr              = jjnr[jidx];
 288             j_coord_offset   = DIM*jnr;
 289
 290             /* load j atom coordinates */
 291             jx0              = x[j_coord_offset+DIM*0+XX];
 292             jy0              = x[j_coord_offset+DIM*0+YY];
 293             jz0              = x[j_coord_offset+DIM*0+ZZ];
 294
 295             /* Calculate displacement vector */
 296             dx00             = ix0 - jx0;
 297             dy00             = iy0 - jy0;
 298             dz00             = iz0 - jz0;
 299
 300             /* Calculate squared distance and things based on it */
 301             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 302
 303             rinv00           = gmx_invsqrt(rsq00);
 304
 305             rinvsq00         = rinv00*rinv00;
 306
 307             /* Load parameters for j particles */
 308             jq0              = charge[jnr+0];
 309
 310             /**************************
 311              * CALCULATE INTERACTIONS *
 312              **************************/
 313
 314             qq00             = iq0*jq0;
 315
 316             /* REACTION-FIELD ELECTROSTATICS */
 317             felec            = qq00*(rinv00*rinvsq00-krf2);
 318
 319             fscal            = felec;
 320
 321             /* Calculate temporary vectorial force */
 322             tx               = fscal*dx00;
 323             ty               = fscal*dy00;
 324             tz               = fscal*dz00;
 325
 326             /* Update vectorial force */
 327             fix0            += tx;
 328             fiy0            += ty;
 329             fiz0            += tz;
 330             f[j_coord_offset+DIM*0+XX] -= tx;
 331             f[j_coord_offset+DIM*0+YY] -= ty;
 332             f[j_coord_offset+DIM*0+ZZ] -= tz;
 333
 334             /* Inner loop uses 27 flops */
 335         }
 336         /* End of innermost loop */
 337
 338         tx = ty = tz = 0;
 339         f[i_coord_offset+DIM*0+XX] += fix0;
 340         f[i_coord_offset+DIM*0+YY] += fiy0;
 341         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 342         tx                         += fix0;
 343         ty                         += fiy0;
 344         tz                         += fiz0;
 345         fshift[i_shift_offset+XX]  += tx;
 346         fshift[i_shift_offset+YY]  += ty;
 347         fshift[i_shift_offset+ZZ]  += tz;
 348
 349         /* Increment number of inner iterations */
 350         inneriter                  += j_index_end - j_index_start;
 351
 352         /* Outer loop uses 13 flops */
 353     }
 354
 355     /* Increment number of outer iterations */
 356     outeriter        += nri;
 357
 358     /* Update outer/inner flops */
 359
 360     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*27);
 361 }