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39 #include "gromacs/legacyheaders/mdrun.h"
40 #include "gromacs/legacyheaders/types/commrec.h"
41 #include "gromacs/legacyheaders/mvdata.h"
42 #include "gromacs/legacyheaders/domdec.h"
46 #include "trajectory_writing.h"
47 #include "gromacs/legacyheaders/checkpoint.h"
48 #include "gromacs/legacyheaders/copyrite.h"
50 #include "gromacs/fileio/xvgr.h"
51 #include "gromacs/math/vec.h"
52 #include "gromacs/utility/fatalerror.h"
53 #include "gromacs/utility/smalloc.h"
54 #include "gromacs/timing/wallcycle.h"
60 tng_trajectory_t tng_low_prec;
61 int x_compression_precision; /* only used by XTC output */
64 gmx_bool bKeepAndNumCPT;
72 int natoms_x_compressed;
73 gmx_groups_t *groups; /* for compressed position writing */
74 gmx_wallcycle_t wcycle;
78 gmx_mdoutf_t init_mdoutf(FILE *fplog, int nfile, const t_filenm fnm[],
79 int mdrun_flags, const t_commrec *cr,
80 const t_inputrec *ir, gmx_mtop_t *top_global,
81 const output_env_t oenv, gmx_wallcycle_t wcycle)
85 gmx_bool bAppendFiles, bCiteTng = FALSE;
94 of->tng_low_prec = NULL;
98 of->eIntegrator = ir->eI;
99 of->bExpanded = ir->bExpanded;
100 of->elamstats = ir->expandedvals->elamstats;
101 of->simulation_part = ir->simulation_part;
102 of->x_compression_precision = ir->x_compression_precision;
107 bAppendFiles = (mdrun_flags & MD_APPENDFILES);
109 of->bKeepAndNumCPT = (mdrun_flags & MD_KEEPANDNUMCPT);
111 sprintf(filemode, bAppendFiles ? "a+" : "w+");
113 if ((EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
116 !(EI_DYNAMICS(ir->eI) &&
123 const char *filename;
124 filename = ftp2fn(efTRN, nfile, fnm);
125 switch (fn2ftp(filename))
129 of->fp_trn = open_trn(filename, filemode);
132 gmx_tng_open(filename, filemode[0], &of->tng);
133 if (filemode[0] == 'w')
135 gmx_tng_prepare_md_writing(of->tng, top_global, ir);
140 gmx_incons("Invalid full precision file format");
143 if (EI_DYNAMICS(ir->eI) &&
144 ir->nstxout_compressed > 0)
146 const char *filename;
147 filename = ftp2fn(efCOMPRESSED, nfile, fnm);
148 switch (fn2ftp(filename))
151 of->fp_xtc = open_xtc(filename, filemode);
154 gmx_tng_open(filename, filemode[0], &of->tng_low_prec);
155 if (filemode[0] == 'w')
157 gmx_tng_prepare_low_prec_writing(of->tng_low_prec, top_global, ir);
162 gmx_incons("Invalid reduced precision file format");
165 if (EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
167 of->fp_ene = open_enx(ftp2fn(efEDR, nfile, fnm), filemode);
169 of->fn_cpt = opt2fn("-cpo", nfile, fnm);
171 if ((ir->efep != efepNO || ir->bSimTemp) && ir->fepvals->nstdhdl > 0 &&
172 (ir->fepvals->separate_dhdl_file == esepdhdlfileYES ) &&
177 of->fp_dhdl = gmx_fio_fopen(opt2fn("-dhdl", nfile, fnm), filemode);
181 of->fp_dhdl = open_dhdl(opt2fn("-dhdl", nfile, fnm), ir, oenv);
185 if (opt2bSet("-field", nfile, fnm) &&
186 (ir->ex[XX].n || ir->ex[YY].n || ir->ex[ZZ].n))
190 of->fp_dhdl = gmx_fio_fopen(opt2fn("-field", nfile, fnm),
195 of->fp_field = xvgropen(opt2fn("-field", nfile, fnm),
196 "Applied electric field", "Time (ps)",
201 /* Set up atom counts so they can be passed to actual
202 trajectory-writing routines later. Also, XTC writing needs
203 to know what (and how many) atoms might be in the XTC
204 groups, and how to look up later which ones they are. */
205 of->natoms_global = top_global->natoms;
206 of->groups = &top_global->groups;
207 of->natoms_x_compressed = 0;
208 for (i = 0; (i < top_global->natoms); i++)
210 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
212 of->natoms_x_compressed++;
219 please_cite(fplog, "Lundborg2014");
225 FILE *mdoutf_get_fp_field(gmx_mdoutf_t of)
230 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of)
235 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of)
240 gmx_wallcycle_t mdoutf_get_wcycle(gmx_mdoutf_t of)
245 void mdoutf_write_to_trajectory_files(FILE *fplog, t_commrec *cr,
248 gmx_mtop_t *top_global,
249 gmx_int64_t step, double t,
250 t_state *state_local, t_state *state_global,
251 rvec *f_local, rvec *f_global)
256 /* MRS -- defining these variables is to manage the difference
257 * between half step and full step velocities, but there must be a better way . . . */
259 local_v = state_local->v;
260 global_v = state_global->v;
262 if (DOMAINDECOMP(cr))
264 if (mdof_flags & MDOF_CPT)
266 dd_collect_state(cr->dd, state_local, state_global);
270 if (mdof_flags & (MDOF_X | MDOF_X_COMPRESSED))
272 dd_collect_vec(cr->dd, state_local, state_local->x,
275 if (mdof_flags & MDOF_V)
277 dd_collect_vec(cr->dd, state_local, local_v,
281 if (mdof_flags & MDOF_F)
283 dd_collect_vec(cr->dd, state_local, f_local, f_global);
288 if (mdof_flags & MDOF_CPT)
290 /* All pointers in state_local are equal to state_global,
291 * but we need to copy the non-pointer entries.
293 state_global->lambda = state_local->lambda;
294 state_global->veta = state_local->veta;
295 state_global->vol0 = state_local->vol0;
296 copy_mat(state_local->box, state_global->box);
297 copy_mat(state_local->boxv, state_global->boxv);
298 copy_mat(state_local->svir_prev, state_global->svir_prev);
299 copy_mat(state_local->fvir_prev, state_global->fvir_prev);
300 copy_mat(state_local->pres_prev, state_global->pres_prev);
306 if (mdof_flags & MDOF_CPT)
309 fflush_tng(of->tng_low_prec);
310 write_checkpoint(of->fn_cpt, of->bKeepAndNumCPT,
311 fplog, cr, of->eIntegrator, of->simulation_part,
312 of->bExpanded, of->elamstats, step, t, state_global);
315 if (mdof_flags & (MDOF_X | MDOF_V | MDOF_F))
319 fwrite_trn(of->fp_trn, step, t, state_local->lambda[efptFEP],
320 state_local->box, top_global->natoms,
321 (mdof_flags & MDOF_X) ? state_global->x : NULL,
322 (mdof_flags & MDOF_V) ? global_v : NULL,
323 (mdof_flags & MDOF_F) ? f_global : NULL);
324 if (gmx_fio_flush(of->fp_trn) != 0)
326 gmx_file("Cannot write trajectory; maybe you are out of disk space?");
330 gmx_fwrite_tng(of->tng, FALSE, step, t, state_local->lambda[efptFEP],
331 (const rvec *) state_local->box,
333 (mdof_flags & MDOF_X) ? (const rvec *) state_global->x : NULL,
334 (mdof_flags & MDOF_V) ? (const rvec *) global_v : NULL,
335 (mdof_flags & MDOF_F) ? (const rvec *) f_global : NULL);
337 if (mdof_flags & MDOF_X_COMPRESSED)
341 if (of->natoms_x_compressed == of->natoms_global)
343 /* We are writing the positions of all of the atoms to
344 the compressed output */
345 xxtc = state_global->x;
349 /* We are writing the positions of only a subset of
350 the atoms to the compressed output, so we have to
351 make a copy of the subset of coordinates. */
354 snew(xxtc, of->natoms_x_compressed);
355 for (i = 0, j = 0; (i < of->natoms_global); i++)
357 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
359 copy_rvec(state_global->x[i], xxtc[j++]);
363 if (write_xtc(of->fp_xtc, of->natoms_x_compressed, step, t,
364 state_local->box, xxtc, of->x_compression_precision) == 0)
366 gmx_fatal(FARGS, "XTC error - maybe you are out of disk space?");
368 gmx_fwrite_tng(of->tng_low_prec,
372 state_local->lambda[efptFEP],
373 (const rvec *) state_local->box,
374 of->natoms_x_compressed,
378 if (of->natoms_x_compressed != of->natoms_global)
386 void mdoutf_tng_close(gmx_mdoutf_t of)
388 if (of->tng || of->tng_low_prec)
390 wallcycle_start(of->wcycle, ewcTRAJ);
391 gmx_tng_close(&of->tng);
392 gmx_tng_close(&of->tng_low_prec);
393 wallcycle_stop(of->wcycle, ewcTRAJ);
397 void done_mdoutf(gmx_mdoutf_t of)
399 if (of->fp_ene != NULL)
401 close_enx(of->fp_ene);
405 close_xtc(of->fp_xtc);
409 close_trn(of->fp_trn);
411 if (of->fp_dhdl != NULL)
413 gmx_fio_fclose(of->fp_dhdl);
415 if (of->fp_field != NULL)
417 gmx_fio_fclose(of->fp_field);
420 gmx_tng_close(&of->tng);
421 gmx_tng_close(&of->tng_low_prec);