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39 #include "gromacs/commandline/filenm.h"
40 #include "gromacs/domdec/domdec.h"
41 #include "gromacs/domdec/domdec_struct.h"
42 #include "gromacs/fileio/checkpoint.h"
43 #include "gromacs/fileio/copyrite.h"
44 #include "gromacs/fileio/gmxfio.h"
45 #include "gromacs/fileio/tngio.h"
46 #include "gromacs/fileio/trrio.h"
47 #include "gromacs/fileio/xtcio.h"
48 #include "gromacs/fileio/xvgr.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/mdlib/mdrun.h"
51 #include "gromacs/mdlib/trajectory_writing.h"
52 #include "gromacs/mdtypes/commrec.h"
53 #include "gromacs/mdtypes/md_enums.h"
54 #include "gromacs/timing/wallcycle.h"
55 #include "gromacs/utility/fatalerror.h"
56 #include "gromacs/utility/smalloc.h"
62 tng_trajectory_t tng_low_prec;
63 int x_compression_precision; /* only used by XTC output */
66 gmx_bool bKeepAndNumCPT;
74 int natoms_x_compressed;
75 gmx_groups_t *groups; /* for compressed position writing */
76 gmx_wallcycle_t wcycle;
80 gmx_mdoutf_t init_mdoutf(FILE *fplog, int nfile, const t_filenm fnm[],
81 int mdrun_flags, const t_commrec *cr,
82 const t_inputrec *ir, gmx_mtop_t *top_global,
83 const gmx_output_env_t *oenv, gmx_wallcycle_t wcycle)
87 gmx_bool bAppendFiles, bCiteTng = FALSE;
96 of->tng_low_prec = NULL;
100 of->eIntegrator = ir->eI;
101 of->bExpanded = ir->bExpanded;
102 of->elamstats = ir->expandedvals->elamstats;
103 of->simulation_part = ir->simulation_part;
104 of->x_compression_precision = static_cast<int>(ir->x_compression_precision);
109 bAppendFiles = (mdrun_flags & MD_APPENDFILES);
111 of->bKeepAndNumCPT = (mdrun_flags & MD_KEEPANDNUMCPT);
113 sprintf(filemode, bAppendFiles ? "a+" : "w+");
115 if (EI_DYNAMICS(ir->eI) &&
116 ir->nstxout_compressed > 0)
118 const char *filename;
119 filename = ftp2fn(efCOMPRESSED, nfile, fnm);
120 switch (fn2ftp(filename))
123 of->fp_xtc = open_xtc(filename, filemode);
126 gmx_tng_open(filename, filemode[0], &of->tng_low_prec);
127 if (filemode[0] == 'w')
129 gmx_tng_prepare_low_prec_writing(of->tng_low_prec, top_global, ir);
134 gmx_incons("Invalid reduced precision file format");
137 if ((EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
140 !(EI_DYNAMICS(ir->eI) &&
147 const char *filename;
148 filename = ftp2fn(efTRN, nfile, fnm);
149 switch (fn2ftp(filename))
153 /* If there is no uncompressed coordinate output and
154 there is compressed TNG output write forces
155 and/or velocities to the TNG file instead. */
156 if (ir->nstxout != 0 || ir->nstxout_compressed == 0 ||
159 of->fp_trn = gmx_trr_open(filename, filemode);
163 gmx_tng_open(filename, filemode[0], &of->tng);
164 if (filemode[0] == 'w')
166 gmx_tng_prepare_md_writing(of->tng, top_global, ir);
171 gmx_incons("Invalid full precision file format");
174 if (EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
176 of->fp_ene = open_enx(ftp2fn(efEDR, nfile, fnm), filemode);
178 of->fn_cpt = opt2fn("-cpo", nfile, fnm);
180 if ((ir->efep != efepNO || ir->bSimTemp) && ir->fepvals->nstdhdl > 0 &&
181 (ir->fepvals->separate_dhdl_file == esepdhdlfileYES ) &&
186 of->fp_dhdl = gmx_fio_fopen(opt2fn("-dhdl", nfile, fnm), filemode);
190 of->fp_dhdl = open_dhdl(opt2fn("-dhdl", nfile, fnm), ir, oenv);
194 if (opt2bSet("-field", nfile, fnm) &&
195 (ir->ex[XX].n || ir->ex[YY].n || ir->ex[ZZ].n))
199 of->fp_field = gmx_fio_fopen(opt2fn("-field", nfile, fnm),
204 of->fp_field = xvgropen(opt2fn("-field", nfile, fnm),
205 "Applied electric field", "Time (ps)",
210 /* Set up atom counts so they can be passed to actual
211 trajectory-writing routines later. Also, XTC writing needs
212 to know what (and how many) atoms might be in the XTC
213 groups, and how to look up later which ones they are. */
214 of->natoms_global = top_global->natoms;
215 of->groups = &top_global->groups;
216 of->natoms_x_compressed = 0;
217 for (i = 0; (i < top_global->natoms); i++)
219 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
221 of->natoms_x_compressed++;
228 please_cite(fplog, "Lundborg2014");
234 FILE *mdoutf_get_fp_field(gmx_mdoutf_t of)
239 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of)
244 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of)
249 gmx_wallcycle_t mdoutf_get_wcycle(gmx_mdoutf_t of)
254 void mdoutf_write_to_trajectory_files(FILE *fplog, t_commrec *cr,
257 gmx_mtop_t *top_global,
258 gmx_int64_t step, double t,
259 t_state *state_local, t_state *state_global,
260 rvec *f_local, rvec *f_global)
265 /* MRS -- defining these variables is to manage the difference
266 * between half step and full step velocities, but there must be a better way . . . */
268 local_v = state_local->v;
269 global_v = state_global->v;
271 if (DOMAINDECOMP(cr))
273 if (mdof_flags & MDOF_CPT)
275 dd_collect_state(cr->dd, state_local, state_global);
279 if (mdof_flags & (MDOF_X | MDOF_X_COMPRESSED))
281 dd_collect_vec(cr->dd, state_local, state_local->x,
284 if (mdof_flags & MDOF_V)
286 dd_collect_vec(cr->dd, state_local, local_v,
290 if (mdof_flags & MDOF_F)
292 dd_collect_vec(cr->dd, state_local, f_local, f_global);
297 if (mdof_flags & MDOF_CPT)
299 /* All pointers in state_local are equal to state_global,
300 * but we need to copy the non-pointer entries.
302 state_global->lambda = state_local->lambda;
303 state_global->veta = state_local->veta;
304 state_global->vol0 = state_local->vol0;
305 copy_mat(state_local->box, state_global->box);
306 copy_mat(state_local->boxv, state_global->boxv);
307 copy_mat(state_local->svir_prev, state_global->svir_prev);
308 copy_mat(state_local->fvir_prev, state_global->fvir_prev);
309 copy_mat(state_local->pres_prev, state_global->pres_prev);
315 if (mdof_flags & MDOF_CPT)
318 fflush_tng(of->tng_low_prec);
319 ivec one_ivec = { 1, 1, 1 };
320 write_checkpoint(of->fn_cpt, of->bKeepAndNumCPT,
322 DOMAINDECOMP(cr) ? cr->dd->nc : one_ivec,
323 DOMAINDECOMP(cr) ? cr->dd->nnodes : cr->nnodes,
324 of->eIntegrator, of->simulation_part,
325 of->bExpanded, of->elamstats, step, t, state_global);
328 if (mdof_flags & (MDOF_X | MDOF_V | MDOF_F))
332 gmx_trr_write_frame(of->fp_trn, step, t, state_local->lambda[efptFEP],
333 state_local->box, top_global->natoms,
334 (mdof_flags & MDOF_X) ? state_global->x : NULL,
335 (mdof_flags & MDOF_V) ? global_v : NULL,
336 (mdof_flags & MDOF_F) ? f_global : NULL);
337 if (gmx_fio_flush(of->fp_trn) != 0)
339 gmx_file("Cannot write trajectory; maybe you are out of disk space?");
343 /* If a TNG file is open for uncompressed coordinate output also write
344 velocities and forces to it. */
347 gmx_fwrite_tng(of->tng, FALSE, step, t, state_local->lambda[efptFEP],
350 (mdof_flags & MDOF_X) ? state_global->x : NULL,
351 (mdof_flags & MDOF_V) ? global_v : NULL,
352 (mdof_flags & MDOF_F) ? f_global : NULL);
354 /* If only a TNG file is open for compressed coordinate output (no uncompressed
355 coordinate output) also write forces and velocities to it. */
356 else if (of->tng_low_prec)
358 gmx_fwrite_tng(of->tng_low_prec, FALSE, step, t, state_local->lambda[efptFEP],
361 (mdof_flags & MDOF_X) ? state_global->x : NULL,
362 (mdof_flags & MDOF_V) ? global_v : NULL,
363 (mdof_flags & MDOF_F) ? f_global : NULL);
366 if (mdof_flags & MDOF_X_COMPRESSED)
370 if (of->natoms_x_compressed == of->natoms_global)
372 /* We are writing the positions of all of the atoms to
373 the compressed output */
374 xxtc = state_global->x;
378 /* We are writing the positions of only a subset of
379 the atoms to the compressed output, so we have to
380 make a copy of the subset of coordinates. */
383 snew(xxtc, of->natoms_x_compressed);
384 for (i = 0, j = 0; (i < of->natoms_global); i++)
386 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
388 copy_rvec(state_global->x[i], xxtc[j++]);
392 if (write_xtc(of->fp_xtc, of->natoms_x_compressed, step, t,
393 state_local->box, xxtc, of->x_compression_precision) == 0)
395 gmx_fatal(FARGS, "XTC error - maybe you are out of disk space?");
397 gmx_fwrite_tng(of->tng_low_prec,
401 state_local->lambda[efptFEP],
403 of->natoms_x_compressed,
407 if (of->natoms_x_compressed != of->natoms_global)
415 void mdoutf_tng_close(gmx_mdoutf_t of)
417 if (of->tng || of->tng_low_prec)
419 wallcycle_start(of->wcycle, ewcTRAJ);
420 gmx_tng_close(&of->tng);
421 gmx_tng_close(&of->tng_low_prec);
422 wallcycle_stop(of->wcycle, ewcTRAJ);
426 void done_mdoutf(gmx_mdoutf_t of)
428 if (of->fp_ene != NULL)
430 close_enx(of->fp_ene);
434 close_xtc(of->fp_xtc);
438 gmx_trr_close(of->fp_trn);
440 if (of->fp_dhdl != NULL)
442 gmx_fio_fclose(of->fp_dhdl);
444 if (of->fp_field != NULL)
446 /* This is opened sometimes with xvgropen, sometimes with
447 * gmx_fio_fopen, so we use the least common denominator for closing.
449 gmx_fio_fclose(of->fp_field);
452 gmx_tng_close(&of->tng);
453 gmx_tng_close(&of->tng_low_prec);