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39 #include "convert_tpr.h"
43 #include "gromacs/commandline/pargs.h"
44 #include "gromacs/fileio/checkpoint.h"
45 #include "gromacs/fileio/enxio.h"
46 #include "gromacs/fileio/tpxio.h"
47 #include "gromacs/fileio/trrio.h"
48 #include "gromacs/math/vec.h"
49 #include "gromacs/mdtypes/inputrec.h"
50 #include "gromacs/mdtypes/md_enums.h"
51 #include "gromacs/mdtypes/state.h"
52 #include "gromacs/random/seed.h"
53 #include "gromacs/topology/ifunc.h"
54 #include "gromacs/topology/index.h"
55 #include "gromacs/topology/mtop_util.h"
56 #include "gromacs/topology/topology.h"
57 #include "gromacs/utility/arraysize.h"
58 #include "gromacs/utility/cstringutil.h"
59 #include "gromacs/utility/fatalerror.h"
60 #include "gromacs/utility/futil.h"
61 #include "gromacs/utility/real.h"
62 #include "gromacs/utility/smalloc.h"
63 #include "gromacs/utility/stringutil.h"
65 #define RANGECHK(i, n) \
68 "Your index file contains atomnumbers (e.g. %d)\nthat are larger than the number " \
69 "of atoms in the tpr file (%d)", \
72 static gmx_bool* bKeepIt(int gnx, int natoms, int index[])
78 for (i = 0; (i < gnx); i++)
80 RANGECHK(index[i], natoms);
87 static int* invind(int gnx, int natoms, int index[])
93 for (i = 0; (i < gnx); i++)
95 RANGECHK(index[i], natoms);
102 static void reduce_block(const gmx_bool bKeep[], t_block* block, const char* name)
105 int i, j, newi, newj;
107 snew(index, block->nr);
110 for (i = 0; (i < block->nr); i++)
112 for (j = block->index[i]; (j < block->index[i + 1]); j++)
119 if (newj > index[newi])
126 fprintf(stderr, "Reduced block %8s from %6d to %6d index-, %6d to %6d a-entries\n", name,
127 block->nr, newi, block->index[block->nr], newj);
128 block->index = index;
132 static gmx::ListOfLists<int>
133 reduce_blocka(const int invindex[], const gmx_bool bKeep[], const t_blocka& block, const char* name)
135 gmx::ListOfLists<int> lists;
137 std::vector<int> exclusionsForAtom;
138 for (int i = 0; i < block.nr; i++)
142 exclusionsForAtom.clear();
143 for (int j = block.index[i]; j < block.index[i + 1]; j++)
145 const int k = block.a[j];
148 exclusionsForAtom.push_back(invindex[k]);
151 lists.pushBack(exclusionsForAtom);
155 fprintf(stderr, "Reduced block %8s from %6d to %6zu index-, %6d to %6d a-entries\n", name,
156 block.nr, lists.size(), block.nra, lists.numElements());
161 static void reduce_rvec(int gnx, const int index[], rvec vv[])
167 for (i = 0; (i < gnx); i++)
169 copy_rvec(vv[index[i]], ptr[i]);
171 for (i = 0; (i < gnx); i++)
173 copy_rvec(ptr[i], vv[i]);
178 static void reduce_atom(int gnx, const int index[], t_atom atom[], char*** atomname, int* nres, t_resinfo* resinfo)
187 snew(rinfo, atom[index[gnx - 1]].resind + 1);
188 for (i = 0; (i < gnx); i++)
190 ptr[i] = atom[index[i]];
191 aname[i] = atomname[index[i]];
194 for (i = 0; (i < gnx); i++)
197 atomname[i] = aname[i];
198 if ((i == 0) || (atom[i].resind != atom[i - 1].resind))
201 rinfo[nr] = resinfo[atom[i].resind];
206 for (i = 0; (i < nr); i++)
208 resinfo[i] = rinfo[i];
217 static void reduce_ilist(const int invindex[], const gmx_bool bKeep[], t_ilist* il, int nratoms, const char* name)
227 for (i = 0; (i < il->nr); i += nratoms + 1)
230 for (j = 1; (j <= nratoms); j++)
232 bB = bB && bKeep[il->iatoms[i + j]];
236 ia[newnr++] = il->iatoms[i];
237 for (j = 1; (j <= nratoms); j++)
239 ia[newnr++] = invindex[il->iatoms[i + j]];
243 fprintf(stderr, "Reduced ilist %8s from %6d to %6d entries\n", name, il->nr / (nratoms + 1),
244 newnr / (nratoms + 1));
247 for (i = 0; (i < newnr); i++)
249 il->iatoms[i] = ia[i];
256 static void reduce_topology_x(int gnx, int index[], gmx_mtop_t* mtop, rvec x[], rvec v[])
263 top = gmx_mtop_t_to_t_topology(mtop, false);
264 bKeep = bKeepIt(gnx, top.atoms.nr, index);
265 invindex = invind(gnx, top.atoms.nr, index);
267 reduce_block(bKeep, &(top.mols), "mols");
268 gmx::ListOfLists<int> excls = reduce_blocka(invindex, bKeep, top.excls, "excls");
269 reduce_rvec(gnx, index, x);
270 reduce_rvec(gnx, index, v);
271 reduce_atom(gnx, index, top.atoms.atom, top.atoms.atomname, &(top.atoms.nres), top.atoms.resinfo);
273 for (i = 0; (i < F_NRE); i++)
275 reduce_ilist(invindex, bKeep, &(top.idef.il[i]), interaction_function[i].nratoms,
276 interaction_function[i].name);
281 mtop->moltype.resize(1);
282 mtop->moltype[0].name = mtop->name;
283 mtop->moltype[0].atoms = top.atoms;
284 for (i = 0; i < F_NRE; i++)
286 InteractionList& ilist = mtop->moltype[0].ilist[i];
287 ilist.iatoms.resize(top.idef.il[i].nr);
288 for (int j = 0; j < top.idef.il[i].nr; j++)
290 ilist.iatoms[j] = top.idef.il[i].iatoms[j];
293 mtop->moltype[0].atoms = top.atoms;
294 mtop->moltype[0].excls = excls;
296 mtop->molblock.resize(1);
297 mtop->molblock[0].type = 0;
298 mtop->molblock[0].nmol = 1;
300 mtop->natoms = top.atoms.nr;
303 static void zeroq(const int index[], gmx_mtop_t* mtop)
305 for (gmx_moltype_t& moltype : mtop->moltype)
307 for (int i = 0; i < moltype.atoms.nr; i++)
309 moltype.atoms.atom[index[i]].q = 0;
310 moltype.atoms.atom[index[i]].qB = 0;
315 int gmx_convert_tpr(int argc, char* argv[])
317 const char* desc[] = {
318 "[THISMODULE] can edit run input files in three ways.[PAR]",
319 "[BB]1.[bb] by modifying the number of steps in a run input file",
320 "with options [TT]-extend[tt], [TT]-until[tt] or [TT]-nsteps[tt]",
321 "(nsteps=-1 means unlimited number of steps)[PAR]",
322 "[BB]2.[bb] by creating a [REF].tpx[ref] file for a subset of your original",
323 "tpx file, which is useful when you want to remove the solvent from",
324 "your [REF].tpx[ref] file, or when you want to make e.g. a pure C[GRK]alpha[grk] ",
325 "[REF].tpx[ref] file.",
326 "Note that you may need to use [TT]-nsteps -1[tt] (or similar) to get",
328 "[BB]WARNING: this [REF].tpx[ref] file is not fully functional[bb].[PAR]",
329 "[BB]3.[bb] by setting the charges of a specified group",
330 "to zero. This is useful when doing free energy estimates",
331 "using the LIE (Linear Interaction Energy) method."
336 int64_t nsteps_req, run_step;
337 double run_t, state_t;
339 gmx_bool bNsteps, bExtend, bUntil;
345 int* index = nullptr;
346 char buf[200], buf2[200];
347 gmx_output_env_t* oenv;
348 t_filenm fnm[] = { { efTPR, nullptr, nullptr, ffREAD },
349 { efNDX, nullptr, nullptr, ffOPTRD },
350 { efTPR, "-o", "tprout", ffWRITE } };
351 #define NFILE asize(fnm)
353 /* Command line options */
354 static int nsteps_req_int = 0;
355 static real extend_t = 0.0, until_t = 0.0;
356 static gmx_bool bZeroQ = FALSE;
357 static t_pargs pa[] = {
358 { "-extend", FALSE, etREAL, { &extend_t }, "Extend runtime by this amount (ps)" },
359 { "-until", FALSE, etREAL, { &until_t }, "Extend runtime until this ending time (ps)" },
360 { "-nsteps", FALSE, etINT, { &nsteps_req_int }, "Change the number of steps" },
365 "Set the charges of a group (from the index) to zero" }
368 /* Parse the command line */
369 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, nullptr, &oenv))
374 /* Convert int to int64_t */
375 nsteps_req = nsteps_req_int;
376 bNsteps = opt2parg_bSet("-nsteps", asize(pa), pa);
377 bExtend = opt2parg_bSet("-extend", asize(pa), pa);
378 bUntil = opt2parg_bSet("-until", asize(pa), pa);
380 top_fn = ftp2fn(efTPR, NFILE, fnm);
381 fprintf(stderr, "Reading toplogy and stuff from %s\n", top_fn);
383 t_inputrec irInstance;
384 t_inputrec* ir = &irInstance;
385 read_tpx_state(top_fn, ir, &state, &mtop);
386 run_step = ir->init_step;
387 run_t = ir->init_step * ir->delta_t + ir->init_t;
391 fprintf(stderr, "Setting nsteps to %s\n", gmx_step_str(nsteps_req, buf));
392 ir->nsteps = nsteps_req;
396 /* Determine total number of steps remaining */
399 ir->nsteps = ir->nsteps - (run_step - ir->init_step) + gmx::roundToInt64(extend_t / ir->delta_t);
400 printf("Extending remaining runtime of by %g ps (now %s steps)\n", extend_t,
401 gmx_step_str(ir->nsteps, buf));
405 printf("nsteps = %s, run_step = %s, current_t = %g, until = %g\n",
406 gmx_step_str(ir->nsteps, buf), gmx_step_str(run_step, buf2), run_t, until_t);
407 ir->nsteps = gmx::roundToInt64((until_t - run_t) / ir->delta_t);
408 printf("Extending remaining runtime until %g ps (now %s steps)\n", until_t,
409 gmx_step_str(ir->nsteps, buf));
413 ir->nsteps -= run_step - ir->init_step;
415 printf("%s steps (%g ps) remaining from first run.\n", gmx_step_str(ir->nsteps, buf),
416 ir->nsteps * ir->delta_t);
420 if (bNsteps || bZeroQ || (ir->nsteps > 0))
422 ir->init_step = run_step;
424 if (ftp2bSet(efNDX, NFILE, fnm) || !(bNsteps || bExtend || bUntil))
426 atoms = gmx_mtop_global_atoms(&mtop);
427 get_index(&atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &gnx, &index, &grpname);
430 bSel = (gnx != state.natoms);
431 for (i = 0; ((i < gnx) && (!bSel)); i++)
433 bSel = (i != index[i]);
443 "Will write subset %s of original tpx containing %d "
446 reduce_topology_x(gnx, index, &mtop, state.x.rvec_array(), state.v.rvec_array());
452 fprintf(stderr, "Zero-ing charges for group %s\n", grpname);
456 fprintf(stderr, "Will write full tpx file (no selection)\n");
460 state_t = ir->init_t + ir->init_step * ir->delta_t;
461 sprintf(buf, "Writing statusfile with starting step %s%s and length %s%s steps...\n", "%10",
462 PRId64, "%10", PRId64);
463 fprintf(stderr, buf, ir->init_step, ir->nsteps);
464 fprintf(stderr, " time %10.3f and length %10.3f ps\n",
465 state_t, ir->nsteps * ir->delta_t);
466 write_tpx_state(opt2fn("-o", NFILE, fnm), ir, &state, &mtop);
470 printf("You've simulated long enough. Not writing tpr file\n");