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37 #include "gromacs/legacyheaders/mdrun.h"
38 #include "gromacs/legacyheaders/types/commrec.h"
39 #include "gromacs/legacyheaders/mvdata.h"
40 #include "gromacs/legacyheaders/domdec.h"
44 #include "trajectory_writing.h"
45 #include "checkpoint.h"
48 #include "gromacs/fileio/xvgr.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/utility/fatalerror.h"
51 #include "gromacs/utility/smalloc.h"
57 tng_trajectory_t tng_low_prec;
58 int x_compression_precision; /* only used by XTC output */
61 gmx_bool bKeepAndNumCPT;
69 int natoms_x_compressed;
70 gmx_groups_t *groups; /* for compressed position writing */
74 gmx_mdoutf_t init_mdoutf(FILE *fplog, int nfile, const t_filenm fnm[],
75 int mdrun_flags, const t_commrec *cr,
76 const t_inputrec *ir, gmx_mtop_t *top_global,
77 const output_env_t oenv)
81 gmx_bool bAppendFiles, bCiteTng = FALSE;
90 of->tng_low_prec = NULL;
94 of->eIntegrator = ir->eI;
95 of->bExpanded = ir->bExpanded;
96 of->elamstats = ir->expandedvals->elamstats;
97 of->simulation_part = ir->simulation_part;
98 of->x_compression_precision = ir->x_compression_precision;
102 bAppendFiles = (mdrun_flags & MD_APPENDFILES);
104 of->bKeepAndNumCPT = (mdrun_flags & MD_KEEPANDNUMCPT);
106 sprintf(filemode, bAppendFiles ? "a+" : "w+");
108 if ((EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
111 !(EI_DYNAMICS(ir->eI) &&
118 const char *filename;
119 filename = ftp2fn(efTRN, nfile, fnm);
120 switch (fn2ftp(filename))
124 of->fp_trn = open_trn(filename, filemode);
127 gmx_tng_open(filename, filemode[0], &of->tng);
128 if (filemode[0] == 'w')
130 gmx_tng_prepare_md_writing(of->tng, top_global, ir);
135 gmx_incons("Invalid full precision file format");
138 if (EI_DYNAMICS(ir->eI) &&
139 ir->nstxout_compressed > 0)
141 const char *filename;
142 filename = ftp2fn(efCOMPRESSED, nfile, fnm);
143 switch (fn2ftp(filename))
146 of->fp_xtc = open_xtc(filename, filemode);
149 gmx_tng_open(filename, filemode[0], &of->tng_low_prec);
150 if (filemode[0] == 'w')
152 gmx_tng_prepare_low_prec_writing(of->tng_low_prec, top_global, ir);
157 gmx_incons("Invalid reduced precision file format");
160 if (EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
162 of->fp_ene = open_enx(ftp2fn(efEDR, nfile, fnm), filemode);
164 of->fn_cpt = opt2fn("-cpo", nfile, fnm);
166 if ((ir->efep != efepNO || ir->bSimTemp) && ir->fepvals->nstdhdl > 0 &&
167 (ir->fepvals->separate_dhdl_file == esepdhdlfileYES ) &&
172 of->fp_dhdl = gmx_fio_fopen(opt2fn("-dhdl", nfile, fnm), filemode);
176 of->fp_dhdl = open_dhdl(opt2fn("-dhdl", nfile, fnm), ir, oenv);
180 if (opt2bSet("-field", nfile, fnm) &&
181 (ir->ex[XX].n || ir->ex[YY].n || ir->ex[ZZ].n))
185 of->fp_dhdl = gmx_fio_fopen(opt2fn("-field", nfile, fnm),
190 of->fp_field = xvgropen(opt2fn("-field", nfile, fnm),
191 "Applied electric field", "Time (ps)",
196 /* Set up atom counts so they can be passed to actual
197 trajectory-writing routines later. Also, XTC writing needs
198 to know what (and how many) atoms might be in the XTC
199 groups, and how to look up later which ones they are. */
200 of->natoms_global = top_global->natoms;
201 of->groups = &top_global->groups;
202 of->natoms_x_compressed = 0;
203 for (i = 0; (i < top_global->natoms); i++)
205 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
207 of->natoms_x_compressed++;
214 please_cite(fplog, "Lundborg2014");
220 FILE *mdoutf_get_fp_field(gmx_mdoutf_t of)
225 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of)
230 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of)
235 void mdoutf_write_to_trajectory_files(FILE *fplog, t_commrec *cr,
238 gmx_mtop_t *top_global,
239 gmx_int64_t step, double t,
240 t_state *state_local, t_state *state_global,
241 rvec *f_local, rvec *f_global)
246 /* MRS -- defining these variables is to manage the difference
247 * between half step and full step velocities, but there must be a better way . . . */
249 local_v = state_local->v;
250 global_v = state_global->v;
252 if (DOMAINDECOMP(cr))
254 if (mdof_flags & MDOF_CPT)
256 dd_collect_state(cr->dd, state_local, state_global);
260 if (mdof_flags & (MDOF_X | MDOF_X_COMPRESSED))
262 dd_collect_vec(cr->dd, state_local, state_local->x,
265 if (mdof_flags & MDOF_V)
267 dd_collect_vec(cr->dd, state_local, local_v,
271 if (mdof_flags & MDOF_F)
273 dd_collect_vec(cr->dd, state_local, f_local, f_global);
278 if (mdof_flags & MDOF_CPT)
280 /* All pointers in state_local are equal to state_global,
281 * but we need to copy the non-pointer entries.
283 state_global->lambda = state_local->lambda;
284 state_global->veta = state_local->veta;
285 state_global->vol0 = state_local->vol0;
286 copy_mat(state_local->box, state_global->box);
287 copy_mat(state_local->boxv, state_global->boxv);
288 copy_mat(state_local->svir_prev, state_global->svir_prev);
289 copy_mat(state_local->fvir_prev, state_global->fvir_prev);
290 copy_mat(state_local->pres_prev, state_global->pres_prev);
296 if (mdof_flags & MDOF_CPT)
299 fflush_tng(of->tng_low_prec);
300 write_checkpoint(of->fn_cpt, of->bKeepAndNumCPT,
301 fplog, cr, of->eIntegrator, of->simulation_part,
302 of->bExpanded, of->elamstats, step, t, state_global);
305 if (mdof_flags & (MDOF_X | MDOF_V | MDOF_F))
309 fwrite_trn(of->fp_trn, step, t, state_local->lambda[efptFEP],
310 state_local->box, top_global->natoms,
311 (mdof_flags & MDOF_X) ? state_global->x : NULL,
312 (mdof_flags & MDOF_V) ? global_v : NULL,
313 (mdof_flags & MDOF_F) ? f_global : NULL);
314 if (gmx_fio_flush(of->fp_trn) != 0)
316 gmx_file("Cannot write trajectory; maybe you are out of disk space?");
320 gmx_fwrite_tng(of->tng, FALSE, step, t, state_local->lambda[efptFEP],
321 (const rvec *) state_local->box,
323 (mdof_flags & MDOF_X) ? (const rvec *) state_global->x : NULL,
324 (mdof_flags & MDOF_V) ? (const rvec *) global_v : NULL,
325 (mdof_flags & MDOF_F) ? (const rvec *) f_global : NULL);
327 if (mdof_flags & MDOF_X_COMPRESSED)
331 if (of->natoms_x_compressed == of->natoms_global)
333 /* We are writing the positions of all of the atoms to
334 the compressed output */
335 xxtc = state_global->x;
339 /* We are writing the positions of only a subset of
340 the atoms to the compressed output, so we have to
341 make a copy of the subset of coordinates. */
344 snew(xxtc, of->natoms_x_compressed);
345 for (i = 0, j = 0; (i < of->natoms_x_compressed); i++)
347 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
349 copy_rvec(state_global->x[i], xxtc[j++]);
353 if (write_xtc(of->fp_xtc, of->natoms_x_compressed, step, t,
354 state_local->box, xxtc, of->x_compression_precision) == 0)
356 gmx_fatal(FARGS, "XTC error - maybe you are out of disk space?");
358 gmx_fwrite_tng(of->tng_low_prec,
362 state_local->lambda[efptFEP],
363 (const rvec *) state_local->box,
364 of->natoms_x_compressed,
368 if (of->natoms_x_compressed != of->natoms_global)
376 void done_mdoutf(gmx_mdoutf_t of)
378 if (of->fp_ene != NULL)
380 close_enx(of->fp_ene);
384 close_xtc(of->fp_xtc);
388 close_trn(of->fp_trn);
390 if (of->fp_dhdl != NULL)
392 gmx_fio_fclose(of->fp_dhdl);
394 if (of->fp_field != NULL)
396 gmx_fio_fclose(of->fp_field);
398 gmx_tng_close(&of->tng);
399 gmx_tng_close(&of->tng_low_prec);