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Remove nb-parameters from t_forcerec
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_c / nb_kernel_ElecRF_VdwNone_GeomW4P1_c.c
blob64ddcef99ebca69dcab2e2380ebb2dc70ff9474b
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014.2015,2017, 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.
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34 */
35 /*
36 * Note: this file was generated by the GROMACS c kernel generator.
37 */
38 #include "gmxpre.h"
39
40 #include "config.h"
41
42 #include <math.h>
43
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
46
47 /*
48 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4P1_VF_c
49 * Electrostatics interaction: ReactionField
50 * VdW interaction: None
51 * Geometry: Water4-Particle
52 * Calculate force/pot: PotentialAndForce
53 */
54 void
55 nb_kernel_ElecRF_VdwNone_GeomW4P1_VF_c
56 (t_nblist * gmx_restrict nlist,
57 rvec * gmx_restrict xx,
58 rvec * gmx_restrict ff,
59 struct 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 vdwioffset1;
71 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
72 int vdwioffset2;
73 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
74 int vdwioffset3;
75 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
76 int vdwjidx0;
77 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
78 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
79 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
80 real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
81 real velec,felec,velecsum,facel,crf,krf,krf2;
82 real *charge;
83
84 x = xx[0];
85 f = ff[0];
86
87 nri = nlist->nri;
88 iinr = nlist->iinr;
89 jindex = nlist->jindex;
90 jjnr = nlist->jjnr;
91 shiftidx = nlist->shift;
92 gid = nlist->gid;
93 shiftvec = fr->shift_vec[0];
94 fshift = fr->fshift[0];
95 facel = fr->ic->epsfac;
96 charge = mdatoms->chargeA;
97 krf = fr->ic->k_rf;
98 krf2 = krf*2.0;
99 crf = fr->ic->c_rf;
100
101 /* Setup water-specific parameters */
102 inr = nlist->iinr[0];
103 iq1 = facel*charge[inr+1];
104 iq2 = facel*charge[inr+2];
105 iq3 = facel*charge[inr+3];
106
107 outeriter = 0;
108 inneriter = 0;
109
110 /* Start outer loop over neighborlists */
111 for(iidx=0; iidx<nri; iidx++)
112 {
113 /* Load shift vector for this list */
114 i_shift_offset = DIM*shiftidx[iidx];
115 shX = shiftvec[i_shift_offset+XX];
116 shY = shiftvec[i_shift_offset+YY];
117 shZ = shiftvec[i_shift_offset+ZZ];
118
119 /* Load limits for loop over neighbors */
120 j_index_start = jindex[iidx];
121 j_index_end = jindex[iidx+1];
122
123 /* Get outer coordinate index */
124 inr = iinr[iidx];
125 i_coord_offset = DIM*inr;
126
127 /* Load i particle coords and add shift vector */
128 ix1 = shX + x[i_coord_offset+DIM*1+XX];
129 iy1 = shY + x[i_coord_offset+DIM*1+YY];
130 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
131 ix2 = shX + x[i_coord_offset+DIM*2+XX];
132 iy2 = shY + x[i_coord_offset+DIM*2+YY];
133 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
134 ix3 = shX + x[i_coord_offset+DIM*3+XX];
135 iy3 = shY + x[i_coord_offset+DIM*3+YY];
136 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
137
138 fix1 = 0.0;
139 fiy1 = 0.0;
140 fiz1 = 0.0;
141 fix2 = 0.0;
142 fiy2 = 0.0;
143 fiz2 = 0.0;
144 fix3 = 0.0;
145 fiy3 = 0.0;
146 fiz3 = 0.0;
147
148 /* Reset potential sums */
149 velecsum = 0.0;
150
151 /* Start inner kernel loop */
152 for(jidx=j_index_start; jidx<j_index_end; jidx++)
153 {
154 /* Get j neighbor index, and coordinate index */
155 jnr = jjnr[jidx];
156 j_coord_offset = DIM*jnr;
157
158 /* load j atom coordinates */
159 jx0 = x[j_coord_offset+DIM*0+XX];
160 jy0 = x[j_coord_offset+DIM*0+YY];
161 jz0 = x[j_coord_offset+DIM*0+ZZ];
162
163 /* Calculate displacement vector */
164 dx10 = ix1 - jx0;
165 dy10 = iy1 - jy0;
166 dz10 = iz1 - jz0;
167 dx20 = ix2 - jx0;
168 dy20 = iy2 - jy0;
169 dz20 = iz2 - jz0;
170 dx30 = ix3 - jx0;
171 dy30 = iy3 - jy0;
172 dz30 = iz3 - jz0;
173
174 /* Calculate squared distance and things based on it */
175 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
176 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
177 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
178
179 rinv10 = 1.0/sqrt(rsq10);
180 rinv20 = 1.0/sqrt(rsq20);
181 rinv30 = 1.0/sqrt(rsq30);
182
183 rinvsq10 = rinv10*rinv10;
184 rinvsq20 = rinv20*rinv20;
185 rinvsq30 = rinv30*rinv30;
186
187 /* Load parameters for j particles */
188 jq0 = charge[jnr+0];
189
190 /**************************
191 * CALCULATE INTERACTIONS *
192 **************************/
193
194 qq10 = iq1*jq0;
195
196 /* REACTION-FIELD ELECTROSTATICS */
197 velec = qq10*(rinv10+krf*rsq10-crf);
198 felec = qq10*(rinv10*rinvsq10-krf2);
199
200 /* Update potential sums from outer loop */
201 velecsum += velec;
202
203 fscal = felec;
204
205 /* Calculate temporary vectorial force */
206 tx = fscal*dx10;
207 ty = fscal*dy10;
208 tz = fscal*dz10;
209
210 /* Update vectorial force */
211 fix1 += tx;
212 fiy1 += ty;
213 fiz1 += tz;
214 f[j_coord_offset+DIM*0+XX] -= tx;
215 f[j_coord_offset+DIM*0+YY] -= ty;
216 f[j_coord_offset+DIM*0+ZZ] -= tz;
217
218 /**************************
219 * CALCULATE INTERACTIONS *
220 **************************/
221
222 qq20 = iq2*jq0;
223
224 /* REACTION-FIELD ELECTROSTATICS */
225 velec = qq20*(rinv20+krf*rsq20-crf);
226 felec = qq20*(rinv20*rinvsq20-krf2);
227
228 /* Update potential sums from outer loop */
229 velecsum += velec;
230
231 fscal = felec;
232
233 /* Calculate temporary vectorial force */
234 tx = fscal*dx20;
235 ty = fscal*dy20;
236 tz = fscal*dz20;
237
238 /* Update vectorial force */
239 fix2 += tx;
240 fiy2 += ty;
241 fiz2 += tz;
242 f[j_coord_offset+DIM*0+XX] -= tx;
243 f[j_coord_offset+DIM*0+YY] -= ty;
244 f[j_coord_offset+DIM*0+ZZ] -= tz;
245
246 /**************************
247 * CALCULATE INTERACTIONS *
248 **************************/
249
250 qq30 = iq3*jq0;
251
252 /* REACTION-FIELD ELECTROSTATICS */
253 velec = qq30*(rinv30+krf*rsq30-crf);
254 felec = qq30*(rinv30*rinvsq30-krf2);
255
256 /* Update potential sums from outer loop */
257 velecsum += velec;
258
259 fscal = felec;
260
261 /* Calculate temporary vectorial force */
262 tx = fscal*dx30;
263 ty = fscal*dy30;
264 tz = fscal*dz30;
265
266 /* Update vectorial force */
267 fix3 += tx;
268 fiy3 += ty;
269 fiz3 += tz;
270 f[j_coord_offset+DIM*0+XX] -= tx;
271 f[j_coord_offset+DIM*0+YY] -= ty;
272 f[j_coord_offset+DIM*0+ZZ] -= tz;
273
274 /* Inner loop uses 96 flops */
275 }
276 /* End of innermost loop */
277
278 tx = ty = tz = 0;
279 f[i_coord_offset+DIM*1+XX] += fix1;
280 f[i_coord_offset+DIM*1+YY] += fiy1;
281 f[i_coord_offset+DIM*1+ZZ] += fiz1;
282 tx += fix1;
283 ty += fiy1;
284 tz += fiz1;
285 f[i_coord_offset+DIM*2+XX] += fix2;
286 f[i_coord_offset+DIM*2+YY] += fiy2;
287 f[i_coord_offset+DIM*2+ZZ] += fiz2;
288 tx += fix2;
289 ty += fiy2;
290 tz += fiz2;
291 f[i_coord_offset+DIM*3+XX] += fix3;
292 f[i_coord_offset+DIM*3+YY] += fiy3;
293 f[i_coord_offset+DIM*3+ZZ] += fiz3;
294 tx += fix3;
295 ty += fiy3;
296 tz += fiz3;
297 fshift[i_shift_offset+XX] += tx;
298 fshift[i_shift_offset+YY] += ty;
299 fshift[i_shift_offset+ZZ] += tz;
300
301 ggid = gid[iidx];
302 /* Update potential energies */
303 kernel_data->energygrp_elec[ggid] += velecsum;
304
305 /* Increment number of inner iterations */
306 inneriter += j_index_end - j_index_start;
307
308 /* Outer loop uses 31 flops */
309 }
310
311 /* Increment number of outer iterations */
312 outeriter += nri;
313
314 /* Update outer/inner flops */
315
316 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*31 + inneriter*96);
317 }
318 /*
319 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4P1_F_c
320 * Electrostatics interaction: ReactionField
321 * VdW interaction: None
322 * Geometry: Water4-Particle
323 * Calculate force/pot: Force
324 */
325 void
326 nb_kernel_ElecRF_VdwNone_GeomW4P1_F_c
327 (t_nblist * gmx_restrict nlist,
328 rvec * gmx_restrict xx,
329 rvec * gmx_restrict ff,
330 struct t_forcerec * gmx_restrict fr,
331 t_mdatoms * gmx_restrict mdatoms,
332 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
333 t_nrnb * gmx_restrict nrnb)
334 {
335 int i_shift_offset,i_coord_offset,j_coord_offset;
336 int j_index_start,j_index_end;
337 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
338 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
339 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
340 real *shiftvec,*fshift,*x,*f;
341 int vdwioffset1;
342 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
343 int vdwioffset2;
344 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
345 int vdwioffset3;
346 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
347 int vdwjidx0;
348 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
349 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
350 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
351 real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
352 real velec,felec,velecsum,facel,crf,krf,krf2;
353 real *charge;
354
355 x = xx[0];
356 f = ff[0];
357
358 nri = nlist->nri;
359 iinr = nlist->iinr;
360 jindex = nlist->jindex;
361 jjnr = nlist->jjnr;
362 shiftidx = nlist->shift;
363 gid = nlist->gid;
364 shiftvec = fr->shift_vec[0];
365 fshift = fr->fshift[0];
366 facel = fr->ic->epsfac;
367 charge = mdatoms->chargeA;
368 krf = fr->ic->k_rf;
369 krf2 = krf*2.0;
370 crf = fr->ic->c_rf;
371
372 /* Setup water-specific parameters */
373 inr = nlist->iinr[0];
374 iq1 = facel*charge[inr+1];
375 iq2 = facel*charge[inr+2];
376 iq3 = facel*charge[inr+3];
377
378 outeriter = 0;
379 inneriter = 0;
380
381 /* Start outer loop over neighborlists */
382 for(iidx=0; iidx<nri; iidx++)
383 {
384 /* Load shift vector for this list */
385 i_shift_offset = DIM*shiftidx[iidx];
386 shX = shiftvec[i_shift_offset+XX];
387 shY = shiftvec[i_shift_offset+YY];
388 shZ = shiftvec[i_shift_offset+ZZ];
389
390 /* Load limits for loop over neighbors */
391 j_index_start = jindex[iidx];
392 j_index_end = jindex[iidx+1];
393
394 /* Get outer coordinate index */
395 inr = iinr[iidx];
396 i_coord_offset = DIM*inr;
397
398 /* Load i particle coords and add shift vector */
399 ix1 = shX + x[i_coord_offset+DIM*1+XX];
400 iy1 = shY + x[i_coord_offset+DIM*1+YY];
401 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
402 ix2 = shX + x[i_coord_offset+DIM*2+XX];
403 iy2 = shY + x[i_coord_offset+DIM*2+YY];
404 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
405 ix3 = shX + x[i_coord_offset+DIM*3+XX];
406 iy3 = shY + x[i_coord_offset+DIM*3+YY];
407 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
408
409 fix1 = 0.0;
410 fiy1 = 0.0;
411 fiz1 = 0.0;
412 fix2 = 0.0;
413 fiy2 = 0.0;
414 fiz2 = 0.0;
415 fix3 = 0.0;
416 fiy3 = 0.0;
417 fiz3 = 0.0;
418
419 /* Start inner kernel loop */
420 for(jidx=j_index_start; jidx<j_index_end; jidx++)
421 {
422 /* Get j neighbor index, and coordinate index */
423 jnr = jjnr[jidx];
424 j_coord_offset = DIM*jnr;
425
426 /* load j atom coordinates */
427 jx0 = x[j_coord_offset+DIM*0+XX];
428 jy0 = x[j_coord_offset+DIM*0+YY];
429 jz0 = x[j_coord_offset+DIM*0+ZZ];
430
431 /* Calculate displacement vector */
432 dx10 = ix1 - jx0;
433 dy10 = iy1 - jy0;
434 dz10 = iz1 - jz0;
435 dx20 = ix2 - jx0;
436 dy20 = iy2 - jy0;
437 dz20 = iz2 - jz0;
438 dx30 = ix3 - jx0;
439 dy30 = iy3 - jy0;
440 dz30 = iz3 - jz0;
441
442 /* Calculate squared distance and things based on it */
443 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
444 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
445 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
446
447 rinv10 = 1.0/sqrt(rsq10);
448 rinv20 = 1.0/sqrt(rsq20);
449 rinv30 = 1.0/sqrt(rsq30);
450
451 rinvsq10 = rinv10*rinv10;
452 rinvsq20 = rinv20*rinv20;
453 rinvsq30 = rinv30*rinv30;
454
455 /* Load parameters for j particles */
456 jq0 = charge[jnr+0];
457
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
461
462 qq10 = iq1*jq0;
463
464 /* REACTION-FIELD ELECTROSTATICS */
465 felec = qq10*(rinv10*rinvsq10-krf2);
466
467 fscal = felec;
468
469 /* Calculate temporary vectorial force */
470 tx = fscal*dx10;
471 ty = fscal*dy10;
472 tz = fscal*dz10;
473
474 /* Update vectorial force */
475 fix1 += tx;
476 fiy1 += ty;
477 fiz1 += tz;
478 f[j_coord_offset+DIM*0+XX] -= tx;
479 f[j_coord_offset+DIM*0+YY] -= ty;
480 f[j_coord_offset+DIM*0+ZZ] -= tz;
481
482 /**************************
483 * CALCULATE INTERACTIONS *
484 **************************/
485
486 qq20 = iq2*jq0;
487
488 /* REACTION-FIELD ELECTROSTATICS */
489 felec = qq20*(rinv20*rinvsq20-krf2);
490
491 fscal = felec;
492
493 /* Calculate temporary vectorial force */
494 tx = fscal*dx20;
495 ty = fscal*dy20;
496 tz = fscal*dz20;
497
498 /* Update vectorial force */
499 fix2 += tx;
500 fiy2 += ty;
501 fiz2 += tz;
502 f[j_coord_offset+DIM*0+XX] -= tx;
503 f[j_coord_offset+DIM*0+YY] -= ty;
504 f[j_coord_offset+DIM*0+ZZ] -= tz;
505
506 /**************************
507 * CALCULATE INTERACTIONS *
508 **************************/
509
510 qq30 = iq3*jq0;
511
512 /* REACTION-FIELD ELECTROSTATICS */
513 felec = qq30*(rinv30*rinvsq30-krf2);
514
515 fscal = felec;
516
517 /* Calculate temporary vectorial force */
518 tx = fscal*dx30;
519 ty = fscal*dy30;
520 tz = fscal*dz30;
521
522 /* Update vectorial force */
523 fix3 += tx;
524 fiy3 += ty;
525 fiz3 += tz;
526 f[j_coord_offset+DIM*0+XX] -= tx;
527 f[j_coord_offset+DIM*0+YY] -= ty;
528 f[j_coord_offset+DIM*0+ZZ] -= tz;
529
530 /* Inner loop uses 81 flops */
531 }
532 /* End of innermost loop */
533
534 tx = ty = tz = 0;
535 f[i_coord_offset+DIM*1+XX] += fix1;
536 f[i_coord_offset+DIM*1+YY] += fiy1;
537 f[i_coord_offset+DIM*1+ZZ] += fiz1;
538 tx += fix1;
539 ty += fiy1;
540 tz += fiz1;
541 f[i_coord_offset+DIM*2+XX] += fix2;
542 f[i_coord_offset+DIM*2+YY] += fiy2;
543 f[i_coord_offset+DIM*2+ZZ] += fiz2;
544 tx += fix2;
545 ty += fiy2;
546 tz += fiz2;
547 f[i_coord_offset+DIM*3+XX] += fix3;
548 f[i_coord_offset+DIM*3+YY] += fiy3;
549 f[i_coord_offset+DIM*3+ZZ] += fiz3;
550 tx += fix3;
551 ty += fiy3;
552 tz += fiz3;
553 fshift[i_shift_offset+XX] += tx;
554 fshift[i_shift_offset+YY] += ty;
555 fshift[i_shift_offset+ZZ] += tz;
556
557 /* Increment number of inner iterations */
558 inneriter += j_index_end - j_index_start;
559
560 /* Outer loop uses 30 flops */
561 }
562
563 /* Increment number of outer iterations */
564 outeriter += nri;
565
566 /* Update outer/inner flops */
567
568 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*30 + inneriter*81);
569 }
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