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43 #include "gromacs/commandline/pargs.h"
44 #include "gromacs/fileio/confio.h"
45 #include "gromacs/fileio/tpxio.h"
46 #include "gromacs/gmxana/gmx_ana.h"
47 #include "gromacs/legacyheaders/force.h"
48 #include "gromacs/legacyheaders/macros.h"
49 #include "gromacs/legacyheaders/mdrun.h"
50 #include "gromacs/math/utilities.h"
51 #include "gromacs/math/vec.h"
52 #include "gromacs/pbcutil/pbc.h"
53 #include "gromacs/random/random.h"
54 #include "gromacs/topology/index.h"
55 #include "gromacs/utility/cstringutil.h"
56 #include "gromacs/utility/fatalerror.h"
57 #include "gromacs/utility/futil.h"
58 #include "gromacs/utility/smalloc.h"
60 static void insert_ion(int nsa, int *nwater,
61 gmx_bool bSet[], int repl[], atom_id index[],
63 int sign, int q, const char *ionname,
65 real rmin, gmx_rng_t rng)
79 ei = nw*gmx_rng_uniform_real(rng);
82 while (bSet[ei] && (maxrand > 0));
85 gmx_fatal(FARGS, "No more replaceable solvent!");
88 fprintf(stderr, "Replacing solvent molecule %d (atom %d) with %s\n",
89 ei, index[nsa*ei], ionname);
91 /* Replace solvent molecule charges with ion charge */
95 atoms->atom[index[nsa*ei]].q = q;
96 for (i = 1; i < nsa; i++)
98 atoms->atom[index[nsa*ei+i]].q = 0;
101 /* Mark all solvent molecules within rmin as unavailable for substitution */
105 for (i = 0; (i < nw); i++)
109 pbc_dx(pbc, x[index[nsa*ei]], x[index[nsa*i]], dx);
110 if (iprod(dx, dx) < rmin2)
120 static char *aname(const char *mname)
125 str = gmx_strdup(mname);
127 while (i > 1 && (isdigit(str[i]) || (str[i] == '+') || (str[i] == '-')))
136 void sort_ions(int nsa, int nw, int repl[], atom_id index[],
137 t_atoms *atoms, rvec x[],
138 const char *p_name, const char *n_name)
140 int i, j, k, r, np, nn, starta, startr, npi, nni;
142 char **pptr = NULL, **nptr = NULL, **paptr = NULL, **naptr = NULL;
146 /* Put all the solvent in front and count the added ions */
150 for (i = 0; i < nw; i++)
155 for (k = 0; k < nsa; k++)
157 copy_rvec(x[index[nsa*i+k]], xt[j++]);
172 /* Put the positive and negative ions at the end */
173 starta = index[nsa*(nw - np - nn)];
174 startr = atoms->atom[starta].resind;
179 pptr[0] = gmx_strdup(p_name);
181 paptr[0] = aname(p_name);
186 nptr[0] = gmx_strdup(n_name);
188 naptr[0] = aname(n_name);
192 for (i = 0; i < nw; i++)
199 copy_rvec(x[index[nsa*i]], xt[j]);
200 atoms->atomname[j] = paptr;
201 atoms->atom[j].resind = k;
202 atoms->resinfo[k].name = pptr;
209 copy_rvec(x[index[nsa*i]], xt[j]);
210 atoms->atomname[j] = naptr;
211 atoms->atom[j].resind = k;
212 atoms->resinfo[k].name = nptr;
216 for (i = index[nsa*nw-1]+1; i < atoms->nr; i++)
218 j = i-(nsa-1)*(np+nn);
219 atoms->atomname[j] = atoms->atomname[i];
220 atoms->atom[j] = atoms->atom[i];
221 copy_rvec(x[i], xt[j]);
223 atoms->nr -= (nsa-1)*(np+nn);
225 /* Copy the new positions back */
226 for (i = index[0]; i < atoms->nr; i++)
228 copy_rvec(xt[i], x[i]);
234 static void update_topol(const char *topinout, int p_num, int n_num,
235 const char *p_name, const char *n_name, char *grpname)
238 char buf[STRLEN], buf2[STRLEN], *temp, **mol_line = NULL;
239 int line, i, nsol, nmol_line, sol_line, nsol_last;
241 char temporary_filename[STRLEN];
243 printf("\nProcessing topology\n");
244 fpin = gmx_ffopen(topinout, "r");
245 strncpy(temporary_filename, "temp.topXXXXXX", STRLEN);
246 gmx_tmpnam(temporary_filename);
247 fpout = gmx_ffopen(temporary_filename, "w");
254 while (fgets(buf, STRLEN, fpin))
258 if ((temp = strchr(buf2, '\n')) != NULL)
266 if ((temp = strchr(buf2, '\n')) != NULL)
271 if (buf2[strlen(buf2)-1] == ']')
273 buf2[strlen(buf2)-1] = '\0';
276 bMolecules = (gmx_strcasecmp(buf2, "molecules") == 0);
278 fprintf(fpout, "%s", buf);
280 else if (!bMolecules)
282 fprintf(fpout, "%s", buf);
286 /* Check if this is a line with solvent molecules */
287 sscanf(buf, "%s", buf2);
288 if (gmx_strcasecmp(buf2, grpname) == 0)
290 sol_line = nmol_line;
291 sscanf(buf, "%*s %d", &nsol_last);
293 /* Store this molecules section line */
294 srenew(mol_line, nmol_line+1);
295 mol_line[nmol_line] = gmx_strdup(buf);
304 gmx_fatal(FARGS, "No line with moleculetype '%s' found the [ molecules ] section of file '%s'", grpname, topinout);
306 if (nsol_last < p_num+n_num)
309 gmx_fatal(FARGS, "The last entry for moleculetype '%s' in the [ molecules ] section of file '%s' has less solvent molecules (%d) than were replaced (%d)", grpname, topinout, nsol_last, p_num+n_num);
312 /* Print all the molecule entries */
313 for (i = 0; i < nmol_line; i++)
317 fprintf(fpout, "%s", mol_line[i]);
321 printf("Replacing %d solute molecules in topology file (%s) "
322 " by %d %s and %d %s ions.\n",
323 p_num+n_num, topinout, p_num, p_name, n_num, n_name);
324 nsol_last -= p_num + n_num;
327 fprintf(fpout, "%-10s %d\n", grpname, nsol_last);
331 fprintf(fpout, "%-15s %d\n", p_name, p_num);
335 fprintf(fpout, "%-15s %d\n", n_name, n_num);
340 /* use gmx_ffopen to generate backup of topinout */
341 fpout = gmx_ffopen(topinout, "w");
343 rename(temporary_filename, topinout);
346 int gmx_genion(int argc, char *argv[])
348 const char *desc[] = {
349 "[THISMODULE] randomly replaces solvent molecules with monoatomic ions.",
350 "The group of solvent molecules should be continuous and all molecules",
351 "should have the same number of atoms.",
352 "The user should add the ion molecules to the topology file or use",
353 "the [TT]-p[tt] option to automatically modify the topology.[PAR]",
354 "The ion molecule type, residue and atom names in all force fields",
355 "are the capitalized element names without sign. This molecule name",
356 "should be given with [TT]-pname[tt] or [TT]-nname[tt], and the",
357 "[TT][molecules][tt] section of your topology updated accordingly,",
358 "either by hand or with [TT]-p[tt]. Do not use an atom name instead!",
359 "[PAR]Ions which can have multiple charge states get the multiplicity",
360 "added, without sign, for the uncommon states only.[PAR]",
361 "For larger ions, e.g. sulfate we recommended using [gmx-insert-molecules]."
363 const char *bugs[] = {
364 "If you specify a salt concentration existing ions are not taken into "
365 "account. In effect you therefore specify the amount of salt to be added.",
367 static int p_num = 0, n_num = 0, p_q = 1, n_q = -1;
368 static const char *p_name = "NA", *n_name = "CL";
369 static real rmin = 0.6, conc = 0;
370 static int seed = 1993;
371 static gmx_bool bNeutral = FALSE;
372 static t_pargs pa[] = {
373 { "-np", FALSE, etINT, {&p_num}, "Number of positive ions" },
374 { "-pname", FALSE, etSTR, {&p_name}, "Name of the positive ion" },
375 { "-pq", FALSE, etINT, {&p_q}, "Charge of the positive ion" },
376 { "-nn", FALSE, etINT, {&n_num}, "Number of negative ions" },
377 { "-nname", FALSE, etSTR, {&n_name}, "Name of the negative ion" },
378 { "-nq", FALSE, etINT, {&n_q}, "Charge of the negative ion" },
379 { "-rmin", FALSE, etREAL, {&rmin}, "Minimum distance between ions" },
380 { "-seed", FALSE, etINT, {&seed}, "Seed for random number generator" },
381 { "-conc", FALSE, etREAL, {&conc},
382 "Specify salt concentration (mol/liter). This will add sufficient ions to reach up to the specified concentration as computed from the volume of the cell in the input [REF].tpr[ref] file. Overrides the [TT]-np[tt] and [TT]-nn[tt] options." },
383 { "-neutral", FALSE, etBOOL, {&bNeutral}, "This option will add enough ions to neutralize the system. These ions are added on top of those specified with [TT]-np[tt]/[TT]-nn[tt] or [TT]-conc[tt]. "}
393 char *grpname, title[STRLEN];
395 int i, nw, nwa, nsa, nsalt, iqtot;
399 { efTPR, NULL, NULL, ffREAD },
400 { efNDX, NULL, NULL, ffOPTRD },
401 { efSTO, "-o", NULL, ffWRITE },
402 { efTOP, "-p", "topol", ffOPTRW }
404 #define NFILE asize(fnm)
406 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
407 asize(desc), desc, asize(bugs), bugs, &oenv))
412 /* Check input for something sensible */
413 if ((p_num < 0) || (n_num < 0))
415 gmx_fatal(FARGS, "Negative number of ions to add?");
418 if (conc > 0 && (p_num > 0 || n_num > 0))
420 fprintf(stderr, "WARNING: -conc specified, overriding -nn and -np.\n");
423 /* Read atom positions and charges */
424 read_tps_conf(ftp2fn(efTPR, NFILE, fnm), title, &top, &ePBC, &x, &v, box, FALSE);
427 /* Compute total charge */
429 for (i = 0; (i < atoms.nr); i++)
431 qtot += atoms.atom[i].q;
433 iqtot = gmx_nint(qtot);
438 /* Compute number of ions to be added */
440 nsalt = gmx_nint(conc*vol*AVOGADRO/1e24);
441 p_num = abs(nsalt*n_q);
442 n_num = abs(nsalt*p_q);
446 int qdelta = p_num*p_q + n_num*n_q + iqtot;
448 /* Check if the system is neutralizable
449 * is (qdelta == p_q*p_num + n_q*n_num) solvable for p_num and n_num? */
450 int gcd = gmx_greatest_common_divisor(n_q, p_q);
451 if ((qdelta % gcd) != 0)
453 gmx_fatal(FARGS, "Can't neutralize this system using -nq %d and"
454 " -pq %d.\n", n_q, p_q);
472 if ((p_num == 0) && (n_num == 0))
474 fprintf(stderr, "No ions to add, will just copy input configuration.\n");
478 printf("Will try to add %d %s ions and %d %s ions.\n",
479 p_num, p_name, n_num, n_name);
480 printf("Select a continuous group of solvent molecules\n");
481 get_index(&atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &nwa, &index, &grpname);
482 for (i = 1; i < nwa; i++)
484 if (index[i] != index[i-1]+1)
486 gmx_fatal(FARGS, "The solvent group %s is not continuous: "
487 "index[%d]=%d, index[%d]=%d",
488 grpname, i, index[i-1]+1, i+1, index[i]+1);
492 while ((nsa < nwa) &&
493 (atoms.atom[index[nsa]].resind ==
494 atoms.atom[index[nsa-1]].resind))
500 gmx_fatal(FARGS, "Your solvent group size (%d) is not a multiple of %d",
504 fprintf(stderr, "Number of (%d-atomic) solvent molecules: %d\n", nsa, nw);
505 if (p_num+n_num > nw)
507 gmx_fatal(FARGS, "Not enough solvent for adding ions");
510 if (opt2bSet("-p", NFILE, fnm))
512 update_topol(opt2fn("-p", NFILE, fnm), p_num, n_num, p_name, n_name, grpname);
519 snew(atoms.pdbinfo, atoms.nr);
521 set_pbc(&pbc, ePBC, box);
525 rng = gmx_rng_init(gmx_rng_make_seed());
529 rng = gmx_rng_init(seed);
531 /* Now loop over the ions that have to be placed */
534 insert_ion(nsa, &nw, bSet, repl, index, x, &pbc,
535 1, p_q, p_name, &atoms, rmin, rng);
539 insert_ion(nsa, &nw, bSet, repl, index, x, &pbc,
540 -1, n_q, n_name, &atoms, rmin, rng);
542 gmx_rng_destroy(rng);
543 fprintf(stderr, "\n");
547 sort_ions(nsa, nw, repl, index, &atoms, x, p_name, n_name);
550 sfree(atoms.pdbinfo);
551 atoms.pdbinfo = NULL;
553 write_sto_conf(ftp2fn(efSTO, NFILE, fnm), *top.name, &atoms, x, NULL, ePBC, box);