src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwNone_GeomP1P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, 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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomP1P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            None
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRF_VdwNone_GeomP1P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwjidx0;
  73     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  75     real             velec,felec,velecsum,facel,crf,krf,krf2;
  76     real             *charge;
  77
  78     x                = xx[0];
  79     f                = ff[0];
  80
  81     nri              = nlist->nri;
  82     iinr             = nlist->iinr;
  83     jindex           = nlist->jindex;
  84     jjnr             = nlist->jjnr;
  85     shiftidx         = nlist->shift;
  86     gid              = nlist->gid;
  87     shiftvec         = fr->shift_vec[0];
  88     fshift           = fr->fshift[0];
  89     facel            = fr->epsfac;
  90     charge           = mdatoms->chargeA;
  91     krf              = fr->ic->k_rf;
  92     krf2             = krf*2.0;
  93     crf              = fr->ic->c_rf;
  94
  95     outeriter        = 0;
  96     inneriter        = 0;
  97
  98     /* Start outer loop over neighborlists */
  99     for(iidx=0; iidx<nri; iidx++)
 100     {
 101         /* Load shift vector for this list */
 102         i_shift_offset   = DIM*shiftidx[iidx];
 103         shX              = shiftvec[i_shift_offset+XX];
 104         shY              = shiftvec[i_shift_offset+YY];
 105         shZ              = shiftvec[i_shift_offset+ZZ];
 106
 107         /* Load limits for loop over neighbors */
 108         j_index_start    = jindex[iidx];
 109         j_index_end      = jindex[iidx+1];
 110
 111         /* Get outer coordinate index */
 112         inr              = iinr[iidx];
 113         i_coord_offset   = DIM*inr;
 114
 115         /* Load i particle coords and add shift vector */
 116         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 117         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 118         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 119
 120         fix0             = 0.0;
 121         fiy0             = 0.0;
 122         fiz0             = 0.0;
 123
 124         /* Load parameters for i particles */
 125         iq0              = facel*charge[inr+0];
 126
 127         /* Reset potential sums */
 128         velecsum         = 0.0;
 129
 130         /* Start inner kernel loop */
 131         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 132         {
 133             /* Get j neighbor index, and coordinate index */
 134             jnr              = jjnr[jidx];
 135             j_coord_offset   = DIM*jnr;
 136
 137             /* load j atom coordinates */
 138             jx0              = x[j_coord_offset+DIM*0+XX];
 139             jy0              = x[j_coord_offset+DIM*0+YY];
 140             jz0              = x[j_coord_offset+DIM*0+ZZ];
 141
 142             /* Calculate displacement vector */
 143             dx00             = ix0 - jx0;
 144             dy00             = iy0 - jy0;
 145             dz00             = iz0 - jz0;
 146
 147             /* Calculate squared distance and things based on it */
 148             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 149
 150             rinv00           = gmx_invsqrt(rsq00);
 151
 152             rinvsq00         = rinv00*rinv00;
 153
 154             /* Load parameters for j particles */
 155             jq0              = charge[jnr+0];
 156
 157             /**************************
 158              * CALCULATE INTERACTIONS *
 159              **************************/
 160
 161             qq00             = iq0*jq0;
 162
 163             /* REACTION-FIELD ELECTROSTATICS */
 164             velec            = qq00*(rinv00+krf*rsq00-crf);
 165             felec            = qq00*(rinv00*rinvsq00-krf2);
 166
 167             /* Update potential sums from outer loop */
 168             velecsum        += velec;
 169
 170             fscal            = felec;
 171
 172             /* Calculate temporary vectorial force */
 173             tx               = fscal*dx00;
 174             ty               = fscal*dy00;
 175             tz               = fscal*dz00;
 176
 177             /* Update vectorial force */
 178             fix0            += tx;
 179             fiy0            += ty;
 180             fiz0            += tz;
 181             f[j_coord_offset+DIM*0+XX] -= tx;
 182             f[j_coord_offset+DIM*0+YY] -= ty;
 183             f[j_coord_offset+DIM*0+ZZ] -= tz;
 184
 185             /* Inner loop uses 32 flops */
 186         }
 187         /* End of innermost loop */
 188
 189         tx = ty = tz = 0;
 190         f[i_coord_offset+DIM*0+XX] += fix0;
 191         f[i_coord_offset+DIM*0+YY] += fiy0;
 192         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 193         tx                         += fix0;
 194         ty                         += fiy0;
 195         tz                         += fiz0;
 196         fshift[i_shift_offset+XX]  += tx;
 197         fshift[i_shift_offset+YY]  += ty;
 198         fshift[i_shift_offset+ZZ]  += tz;
 199
 200         ggid                        = gid[iidx];
 201         /* Update potential energies */
 202         kernel_data->energygrp_elec[ggid] += velecsum;
 203
 204         /* Increment number of inner iterations */
 205         inneriter                  += j_index_end - j_index_start;
 206
 207         /* Outer loop uses 14 flops */
 208     }
 209
 210     /* Increment number of outer iterations */
 211     outeriter        += nri;
 212
 213     /* Update outer/inner flops */
 214
 215     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*32);
 216 }
 217 /*
 218  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomP1P1_F_c
 219  * Electrostatics interaction: ReactionField
 220  * VdW interaction:            None
 221  * Geometry:                   Particle-Particle
 222  * Calculate force/pot:        Force
 223  */
 224 void
 225 nb_kernel_ElecRF_VdwNone_GeomP1P1_F_c
 226                     (t_nblist                    * gmx_restrict       nlist,
 227                      rvec                        * gmx_restrict          xx,
 228                      rvec                        * gmx_restrict          ff,
 229                      t_forcerec                  * gmx_restrict          fr,
 230                      t_mdatoms                   * gmx_restrict     mdatoms,
 231                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 232                      t_nrnb                      * gmx_restrict        nrnb)
 233 {
 234     int              i_shift_offset,i_coord_offset,j_coord_offset;
 235     int              j_index_start,j_index_end;
 236     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 237     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 238     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 239     real             *shiftvec,*fshift,*x,*f;
 240     int              vdwioffset0;
 241     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 242     int              vdwjidx0;
 243     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 244     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 245     real             velec,felec,velecsum,facel,crf,krf,krf2;
 246     real             *charge;
 247
 248     x                = xx[0];
 249     f                = ff[0];
 250
 251     nri              = nlist->nri;
 252     iinr             = nlist->iinr;
 253     jindex           = nlist->jindex;
 254     jjnr             = nlist->jjnr;
 255     shiftidx         = nlist->shift;
 256     gid              = nlist->gid;
 257     shiftvec         = fr->shift_vec[0];
 258     fshift           = fr->fshift[0];
 259     facel            = fr->epsfac;
 260     charge           = mdatoms->chargeA;
 261     krf              = fr->ic->k_rf;
 262     krf2             = krf*2.0;
 263     crf              = fr->ic->c_rf;
 264
 265     outeriter        = 0;
 266     inneriter        = 0;
 267
 268     /* Start outer loop over neighborlists */
 269     for(iidx=0; iidx<nri; iidx++)
 270     {
 271         /* Load shift vector for this list */
 272         i_shift_offset   = DIM*shiftidx[iidx];
 273         shX              = shiftvec[i_shift_offset+XX];
 274         shY              = shiftvec[i_shift_offset+YY];
 275         shZ              = shiftvec[i_shift_offset+ZZ];
 276
 277         /* Load limits for loop over neighbors */
 278         j_index_start    = jindex[iidx];
 279         j_index_end      = jindex[iidx+1];
 280
 281         /* Get outer coordinate index */
 282         inr              = iinr[iidx];
 283         i_coord_offset   = DIM*inr;
 284
 285         /* Load i particle coords and add shift vector */
 286         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 287         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 288         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 289
 290         fix0             = 0.0;
 291         fiy0             = 0.0;
 292         fiz0             = 0.0;
 293
 294         /* Load parameters for i particles */
 295         iq0              = facel*charge[inr+0];
 296
 297         /* Start inner kernel loop */
 298         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 299         {
 300             /* Get j neighbor index, and coordinate index */
 301             jnr              = jjnr[jidx];
 302             j_coord_offset   = DIM*jnr;
 303
 304             /* load j atom coordinates */
 305             jx0              = x[j_coord_offset+DIM*0+XX];
 306             jy0              = x[j_coord_offset+DIM*0+YY];
 307             jz0              = x[j_coord_offset+DIM*0+ZZ];
 308
 309             /* Calculate displacement vector */
 310             dx00             = ix0 - jx0;
 311             dy00             = iy0 - jy0;
 312             dz00             = iz0 - jz0;
 313
 314             /* Calculate squared distance and things based on it */
 315             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 316
 317             rinv00           = gmx_invsqrt(rsq00);
 318
 319             rinvsq00         = rinv00*rinv00;
 320
 321             /* Load parameters for j particles */
 322             jq0              = charge[jnr+0];
 323
 324             /**************************
 325              * CALCULATE INTERACTIONS *
 326              **************************/
 327
 328             qq00             = iq0*jq0;
 329
 330             /* REACTION-FIELD ELECTROSTATICS */
 331             felec            = qq00*(rinv00*rinvsq00-krf2);
 332
 333             fscal            = felec;
 334
 335             /* Calculate temporary vectorial force */
 336             tx               = fscal*dx00;
 337             ty               = fscal*dy00;
 338             tz               = fscal*dz00;
 339
 340             /* Update vectorial force */
 341             fix0            += tx;
 342             fiy0            += ty;
 343             fiz0            += tz;
 344             f[j_coord_offset+DIM*0+XX] -= tx;
 345             f[j_coord_offset+DIM*0+YY] -= ty;
 346             f[j_coord_offset+DIM*0+ZZ] -= tz;
 347
 348             /* Inner loop uses 27 flops */
 349         }
 350         /* End of innermost loop */
 351
 352         tx = ty = tz = 0;
 353         f[i_coord_offset+DIM*0+XX] += fix0;
 354         f[i_coord_offset+DIM*0+YY] += fiy0;
 355         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 356         tx                         += fix0;
 357         ty                         += fiy0;
 358         tz                         += fiz0;
 359         fshift[i_shift_offset+XX]  += tx;
 360         fshift[i_shift_offset+YY]  += ty;
 361         fshift[i_shift_offset+ZZ]  += tz;
 362
 363         /* Increment number of inner iterations */
 364         inneriter                  += j_index_end - j_index_start;
 365
 366         /* Outer loop uses 13 flops */
 367     }
 368
 369     /* Increment number of outer iterations */
 370     outeriter        += nri;
 371
 372     /* Update outer/inner flops */
 373
 374     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*27);
 375 }