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37 #include "gromacs/legacyheaders/xvgr.h"
38 #include "gromacs/legacyheaders/mdrun.h"
39 #include "gromacs/legacyheaders/types/commrec.h"
40 #include "gromacs/legacyheaders/mvdata.h"
41 #include "gromacs/legacyheaders/domdec.h"
45 #include "trajectory_writing.h"
46 #include "checkpoint.h"
49 #include "gromacs/utility/smalloc.h"
55 tng_trajectory_t tng_low_prec;
56 int x_compression_precision; /* only used by XTC output */
59 gmx_bool bKeepAndNumCPT;
67 int natoms_x_compressed;
68 gmx_groups_t *groups; /* for compressed position writing */
72 gmx_mdoutf_t init_mdoutf(FILE *fplog, int nfile, const t_filenm fnm[],
73 int mdrun_flags, const t_commrec *cr,
74 const t_inputrec *ir, gmx_mtop_t *top_global,
75 const output_env_t oenv)
79 gmx_bool bAppendFiles, bCiteTng = FALSE;
88 of->tng_low_prec = NULL;
92 of->eIntegrator = ir->eI;
93 of->bExpanded = ir->bExpanded;
94 of->elamstats = ir->expandedvals->elamstats;
95 of->simulation_part = ir->simulation_part;
96 of->x_compression_precision = ir->x_compression_precision;
100 bAppendFiles = (mdrun_flags & MD_APPENDFILES);
102 of->bKeepAndNumCPT = (mdrun_flags & MD_KEEPANDNUMCPT);
104 sprintf(filemode, bAppendFiles ? "a+" : "w+");
106 if ((EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
109 !(EI_DYNAMICS(ir->eI) &&
116 const char *filename;
117 filename = ftp2fn(efTRN, nfile, fnm);
118 switch (fn2ftp(filename))
122 of->fp_trn = open_trn(filename, filemode);
125 gmx_tng_open(filename, filemode[0], &of->tng);
126 if (filemode[0] == 'w')
128 gmx_tng_prepare_md_writing(of->tng, top_global, ir);
133 gmx_incons("Invalid full precision file format");
136 if (EI_DYNAMICS(ir->eI) &&
137 ir->nstxout_compressed > 0)
139 const char *filename;
140 filename = ftp2fn(efCOMPRESSED, nfile, fnm);
141 switch (fn2ftp(filename))
144 of->fp_xtc = open_xtc(filename, filemode);
147 gmx_tng_open(filename, filemode[0], &of->tng_low_prec);
148 if (filemode[0] == 'w')
150 gmx_tng_prepare_low_prec_writing(of->tng_low_prec, top_global, ir);
155 gmx_incons("Invalid reduced precision file format");
158 if (EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
160 of->fp_ene = open_enx(ftp2fn(efEDR, nfile, fnm), filemode);
162 of->fn_cpt = opt2fn("-cpo", nfile, fnm);
164 if ((ir->efep != efepNO || ir->bSimTemp) && ir->fepvals->nstdhdl > 0 &&
165 (ir->fepvals->separate_dhdl_file == esepdhdlfileYES ) &&
170 of->fp_dhdl = gmx_fio_fopen(opt2fn("-dhdl", nfile, fnm), filemode);
174 of->fp_dhdl = open_dhdl(opt2fn("-dhdl", nfile, fnm), ir, oenv);
178 if (opt2bSet("-field", nfile, fnm) &&
179 (ir->ex[XX].n || ir->ex[YY].n || ir->ex[ZZ].n))
183 of->fp_dhdl = gmx_fio_fopen(opt2fn("-field", nfile, fnm),
188 of->fp_field = xvgropen(opt2fn("-field", nfile, fnm),
189 "Applied electric field", "Time (ps)",
194 /* Set up atom counts so they can be passed to actual
195 trajectory-writing routines later. Also, XTC writing needs
196 to know what (and how many) atoms might be in the XTC
197 groups, and how to look up later which ones they are. */
198 of->natoms_global = top_global->natoms;
199 of->groups = &top_global->groups;
200 of->natoms_x_compressed = 0;
201 for (i = 0; (i < top_global->natoms); i++)
203 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
205 of->natoms_x_compressed++;
212 please_cite(fplog, "Lundborg2014");
218 FILE *mdoutf_get_fp_field(gmx_mdoutf_t of)
223 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of)
228 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of)
233 void mdoutf_write_to_trajectory_files(FILE *fplog, t_commrec *cr,
236 gmx_mtop_t *top_global,
237 gmx_int64_t step, double t,
238 t_state *state_local, t_state *state_global,
239 rvec *f_local, rvec *f_global)
244 /* MRS -- defining these variables is to manage the difference
245 * between half step and full step velocities, but there must be a better way . . . */
247 local_v = state_local->v;
248 global_v = state_global->v;
250 if (DOMAINDECOMP(cr))
252 if (mdof_flags & MDOF_CPT)
254 dd_collect_state(cr->dd, state_local, state_global);
258 if (mdof_flags & (MDOF_X | MDOF_X_COMPRESSED))
260 dd_collect_vec(cr->dd, state_local, state_local->x,
263 if (mdof_flags & MDOF_V)
265 dd_collect_vec(cr->dd, state_local, local_v,
269 if (mdof_flags & MDOF_F)
271 dd_collect_vec(cr->dd, state_local, f_local, f_global);
276 if (mdof_flags & MDOF_CPT)
278 /* All pointers in state_local are equal to state_global,
279 * but we need to copy the non-pointer entries.
281 state_global->lambda = state_local->lambda;
282 state_global->veta = state_local->veta;
283 state_global->vol0 = state_local->vol0;
284 copy_mat(state_local->box, state_global->box);
285 copy_mat(state_local->boxv, state_global->boxv);
286 copy_mat(state_local->svir_prev, state_global->svir_prev);
287 copy_mat(state_local->fvir_prev, state_global->fvir_prev);
288 copy_mat(state_local->pres_prev, state_global->pres_prev);
294 if (mdof_flags & MDOF_CPT)
297 fflush_tng(of->tng_low_prec);
298 write_checkpoint(of->fn_cpt, of->bKeepAndNumCPT,
299 fplog, cr, of->eIntegrator, of->simulation_part,
300 of->bExpanded, of->elamstats, step, t, state_global);
303 if (mdof_flags & (MDOF_X | MDOF_V | MDOF_F))
307 fwrite_trn(of->fp_trn, step, t, state_local->lambda[efptFEP],
308 state_local->box, top_global->natoms,
309 (mdof_flags & MDOF_X) ? state_global->x : NULL,
310 (mdof_flags & MDOF_V) ? global_v : NULL,
311 (mdof_flags & MDOF_F) ? f_global : NULL);
312 if (gmx_fio_flush(of->fp_trn) != 0)
314 gmx_file("Cannot write trajectory; maybe you are out of disk space?");
318 gmx_fwrite_tng(of->tng, FALSE, step, t, state_local->lambda[efptFEP],
319 (const rvec *) state_local->box,
321 (mdof_flags & MDOF_X) ? (const rvec *) state_global->x : NULL,
322 (mdof_flags & MDOF_V) ? (const rvec *) global_v : NULL,
323 (mdof_flags & MDOF_F) ? (const rvec *) f_global : NULL);
325 if (mdof_flags & MDOF_X_COMPRESSED)
329 if (of->natoms_x_compressed == of->natoms_global)
331 /* We are writing the positions of all of the atoms to
332 the compressed output */
333 xxtc = state_global->x;
337 /* We are writing the positions of only a subset of
338 the atoms to the compressed output, so we have to
339 make a copy of the subset of coordinates. */
342 snew(xxtc, of->natoms_x_compressed);
343 for (i = 0, j = 0; (i < of->natoms_x_compressed); i++)
345 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
347 copy_rvec(state_global->x[i], xxtc[j++]);
351 if (write_xtc(of->fp_xtc, of->natoms_x_compressed, step, t,
352 state_local->box, xxtc, of->x_compression_precision) == 0)
354 gmx_fatal(FARGS, "XTC error - maybe you are out of disk space?");
356 gmx_fwrite_tng(of->tng_low_prec,
360 state_local->lambda[efptFEP],
361 (const rvec *) state_local->box,
362 of->natoms_x_compressed,
366 if (of->natoms_x_compressed != of->natoms_global)
374 void done_mdoutf(gmx_mdoutf_t of)
376 if (of->fp_ene != NULL)
378 close_enx(of->fp_ene);
382 close_xtc(of->fp_xtc);
386 close_trn(of->fp_trn);
388 if (of->fp_dhdl != NULL)
390 gmx_fio_fclose(of->fp_dhdl);
392 if (of->fp_field != NULL)
394 gmx_fio_fclose(of->fp_field);
396 gmx_tng_close(&of->tng);
397 gmx_tng_close(&of->tng_low_prec);