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44 #include "gromacs/utility/cstringutil.h"
45 #include "gromacs/utility/smalloc.h"
47 #include "gromacs/fileio/confio.h"
48 #include "gromacs/commandline/pargs.h"
51 #include "gmx_fatal.h"
52 #include "gromacs/fileio/futil.h"
53 #include "gromacs/math/utilities.h"
56 #include "gromacs/fileio/tpxio.h"
59 #include "gromacs/random/random.h"
61 #include "mtop_util.h"
64 static void insert_ion(int nsa, int *nwater,
65 gmx_bool bSet[], int repl[], atom_id index[],
67 int sign, int q, const char *ionname,
69 real rmin, gmx_rng_t rng)
83 ei = nw*gmx_rng_uniform_real(rng);
86 while (bSet[ei] && (maxrand > 0));
89 gmx_fatal(FARGS, "No more replaceable solvent!");
92 fprintf(stderr, "Replacing solvent molecule %d (atom %d) with %s\n",
93 ei, index[nsa*ei], ionname);
95 /* Replace solvent molecule charges with ion charge */
99 atoms->atom[index[nsa*ei]].q = q;
100 for (i = 1; i < nsa; i++)
102 atoms->atom[index[nsa*ei+i]].q = 0;
105 /* Mark all solvent molecules within rmin as unavailable for substitution */
109 for (i = 0; (i < nw); i++)
113 pbc_dx(pbc, x[index[nsa*ei]], x[index[nsa*i]], dx);
114 if (iprod(dx, dx) < rmin2)
124 static char *aname(const char *mname)
131 while (i > 1 && (isdigit(str[i]) || (str[i] == '+') || (str[i] == '-')))
140 void sort_ions(int nsa, int nw, int repl[], atom_id index[],
141 t_atoms *atoms, rvec x[],
142 const char *p_name, const char *n_name)
144 int i, j, k, r, np, nn, starta, startr, npi, nni;
146 char **pptr = NULL, **nptr = NULL, **paptr = NULL, **naptr = NULL;
150 /* Put all the solvent in front and count the added ions */
154 for (i = 0; i < nw; i++)
159 for (k = 0; k < nsa; k++)
161 copy_rvec(x[index[nsa*i+k]], xt[j++]);
176 /* Put the positive and negative ions at the end */
177 starta = index[nsa*(nw - np - nn)];
178 startr = atoms->atom[starta].resind;
183 pptr[0] = strdup(p_name);
185 paptr[0] = aname(p_name);
190 nptr[0] = strdup(n_name);
192 naptr[0] = aname(n_name);
196 for (i = 0; i < nw; i++)
203 copy_rvec(x[index[nsa*i]], xt[j]);
204 atoms->atomname[j] = paptr;
205 atoms->atom[j].resind = k;
206 atoms->resinfo[k].name = pptr;
213 copy_rvec(x[index[nsa*i]], xt[j]);
214 atoms->atomname[j] = naptr;
215 atoms->atom[j].resind = k;
216 atoms->resinfo[k].name = nptr;
220 for (i = index[nsa*nw-1]+1; i < atoms->nr; i++)
222 j = i-(nsa-1)*(np+nn);
223 atoms->atomname[j] = atoms->atomname[i];
224 atoms->atom[j] = atoms->atom[i];
225 copy_rvec(x[i], xt[j]);
227 atoms->nr -= (nsa-1)*(np+nn);
229 /* Copy the new positions back */
230 for (i = index[0]; i < atoms->nr; i++)
232 copy_rvec(xt[i], x[i]);
238 static void update_topol(const char *topinout, int p_num, int n_num,
239 const char *p_name, const char *n_name, char *grpname)
242 char buf[STRLEN], buf2[STRLEN], *temp, **mol_line = NULL;
243 int line, i, nsol, nmol_line, sol_line, nsol_last;
245 char temporary_filename[STRLEN];
247 printf("\nProcessing topology\n");
248 fpin = gmx_ffopen(topinout, "r");
249 strncpy(temporary_filename, "temp.topXXXXXX", STRLEN);
250 gmx_tmpnam(temporary_filename);
251 fpout = gmx_ffopen(temporary_filename, "w");
258 while (fgets(buf, STRLEN, fpin))
262 if ((temp = strchr(buf2, '\n')) != NULL)
270 if ((temp = strchr(buf2, '\n')) != NULL)
275 if (buf2[strlen(buf2)-1] == ']')
277 buf2[strlen(buf2)-1] = '\0';
280 bMolecules = (gmx_strcasecmp(buf2, "molecules") == 0);
282 fprintf(fpout, "%s", buf);
284 else if (!bMolecules)
286 fprintf(fpout, "%s", buf);
290 /* Check if this is a line with solvent molecules */
291 sscanf(buf, "%s", buf2);
292 if (gmx_strcasecmp(buf2, grpname) == 0)
294 sol_line = nmol_line;
295 sscanf(buf, "%*s %d", &nsol_last);
297 /* Store this molecules section line */
298 srenew(mol_line, nmol_line+1);
299 mol_line[nmol_line] = strdup(buf);
308 gmx_fatal(FARGS, "No line with moleculetype '%s' found the [ molecules ] section of file '%s'", grpname, topinout);
310 if (nsol_last < p_num+n_num)
313 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);
316 /* Print all the molecule entries */
317 for (i = 0; i < nmol_line; i++)
321 fprintf(fpout, "%s", mol_line[i]);
325 printf("Replacing %d solute molecules in topology file (%s) "
326 " by %d %s and %d %s ions.\n",
327 p_num+n_num, topinout, p_num, p_name, n_num, n_name);
328 nsol_last -= p_num + n_num;
331 fprintf(fpout, "%-10s %d\n", grpname, nsol_last);
335 fprintf(fpout, "%-15s %d\n", p_name, p_num);
339 fprintf(fpout, "%-15s %d\n", n_name, n_num);
344 /* use gmx_ffopen to generate backup of topinout */
345 fpout = gmx_ffopen(topinout, "w");
347 rename(temporary_filename, topinout);
350 int gmx_genion(int argc, char *argv[])
352 const char *desc[] = {
353 "[THISMODULE] randomly replaces solvent molecules with monoatomic ions.",
354 "The group of solvent molecules should be continuous and all molecules",
355 "should have the same number of atoms.",
356 "The user should add the ion molecules to the topology file or use",
357 "the [TT]-p[tt] option to automatically modify the topology.[PAR]",
358 "The ion molecule type, residue and atom names in all force fields",
359 "are the capitalized element names without sign. This molecule name",
360 "should be given with [TT]-pname[tt] or [TT]-nname[tt], and the",
361 "[TT][molecules][tt] section of your topology updated accordingly,",
362 "either by hand or with [TT]-p[tt]. Do not use an atom name instead!",
363 "[PAR]Ions which can have multiple charge states get the multiplicity",
364 "added, without sign, for the uncommon states only.[PAR]",
365 "For larger ions, e.g. sulfate we recommended using [gmx-insert-molecules]."
367 const char *bugs[] = {
368 "If you specify a salt concentration existing ions are not taken into "
369 "account. In effect you therefore specify the amount of salt to be added.",
371 static int p_num = 0, n_num = 0, p_q = 1, n_q = -1;
372 static const char *p_name = "NA", *n_name = "CL";
373 static real rmin = 0.6, conc = 0;
374 static int seed = 1993;
375 static gmx_bool bNeutral = FALSE;
376 static t_pargs pa[] = {
377 { "-np", FALSE, etINT, {&p_num}, "Number of positive ions" },
378 { "-pname", FALSE, etSTR, {&p_name}, "Name of the positive ion" },
379 { "-pq", FALSE, etINT, {&p_q}, "Charge of the positive ion" },
380 { "-nn", FALSE, etINT, {&n_num}, "Number of negative ions" },
381 { "-nname", FALSE, etSTR, {&n_name}, "Name of the negative ion" },
382 { "-nq", FALSE, etINT, {&n_q}, "Charge of the negative ion" },
383 { "-rmin", FALSE, etREAL, {&rmin}, "Minimum distance between ions" },
384 { "-seed", FALSE, etINT, {&seed}, "Seed for random number generator" },
385 { "-conc", FALSE, etREAL, {&conc},
386 "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 [TT].tpr[tt] file. Overrides the [TT]-np[tt] and [TT]-nn[tt] options." },
387 { "-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]. "}
397 char *grpname, title[STRLEN];
399 int i, nw, nwa, nsa, nsalt, iqtot;
403 { efTPX, NULL, NULL, ffREAD },
404 { efNDX, NULL, NULL, ffOPTRD },
405 { efSTO, "-o", NULL, ffWRITE },
406 { efTOP, "-p", "topol", ffOPTRW }
408 #define NFILE asize(fnm)
410 if (!parse_common_args(&argc, argv, PCA_BE_NICE, NFILE, fnm, asize(pa), pa,
411 asize(desc), desc, asize(bugs), bugs, &oenv))
416 /* Check input for something sensible */
417 if ((p_num < 0) || (n_num < 0))
419 gmx_fatal(FARGS, "Negative number of ions to add?");
422 if (conc > 0 && (p_num > 0 || n_num > 0))
424 fprintf(stderr, "WARNING: -conc specified, overriding -nn and -np.\n");
427 /* Read atom positions and charges */
428 read_tps_conf(ftp2fn(efTPX, NFILE, fnm), title, &top, &ePBC, &x, &v, box, FALSE);
431 /* Compute total charge */
433 for (i = 0; (i < atoms.nr); i++)
435 qtot += atoms.atom[i].q;
437 iqtot = gmx_nint(qtot);
442 /* Compute number of ions to be added */
444 nsalt = gmx_nint(conc*vol*AVOGADRO/1e24);
445 p_num = abs(nsalt*n_q);
446 n_num = abs(nsalt*p_q);
450 int qdelta = p_num*p_q + n_num*n_q + iqtot;
452 /* Check if the system is neutralizable
453 * is (qdelta == p_q*p_num + n_q*n_num) solvable for p_num and n_num? */
454 int gcd = gmx_greatest_common_divisor(n_q, p_q);
455 if ((qdelta % gcd) != 0)
457 gmx_fatal(FARGS, "Can't neutralize this system using -nq %d and"
458 " -pq %d.\n", n_q, p_q);
476 if ((p_num == 0) && (n_num == 0))
478 fprintf(stderr, "No ions to add, will just copy input configuration.\n");
482 printf("Will try to add %d %s ions and %d %s ions.\n",
483 p_num, p_name, n_num, n_name);
484 printf("Select a continuous group of solvent molecules\n");
485 get_index(&atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &nwa, &index, &grpname);
486 for (i = 1; i < nwa; i++)
488 if (index[i] != index[i-1]+1)
490 gmx_fatal(FARGS, "The solvent group %s is not continuous: "
491 "index[%d]=%d, index[%d]=%d",
492 grpname, i, index[i-1]+1, i+1, index[i]+1);
496 while ((nsa < nwa) &&
497 (atoms.atom[index[nsa]].resind ==
498 atoms.atom[index[nsa-1]].resind))
504 gmx_fatal(FARGS, "Your solvent group size (%d) is not a multiple of %d",
508 fprintf(stderr, "Number of (%d-atomic) solvent molecules: %d\n", nsa, nw);
509 if (p_num+n_num > nw)
511 gmx_fatal(FARGS, "Not enough solvent for adding ions");
514 if (opt2bSet("-p", NFILE, fnm))
516 update_topol(opt2fn("-p", NFILE, fnm), p_num, n_num, p_name, n_name, grpname);
523 snew(atoms.pdbinfo, atoms.nr);
525 set_pbc(&pbc, ePBC, box);
529 rng = gmx_rng_init(gmx_rng_make_seed());
533 rng = gmx_rng_init(seed);
535 /* Now loop over the ions that have to be placed */
538 insert_ion(nsa, &nw, bSet, repl, index, x, &pbc,
539 1, p_q, p_name, &atoms, rmin, rng);
543 insert_ion(nsa, &nw, bSet, repl, index, x, &pbc,
544 -1, n_q, n_name, &atoms, rmin, rng);
546 gmx_rng_destroy(rng);
547 fprintf(stderr, "\n");
551 sort_ions(nsa, nw, repl, index, &atoms, x, p_name, n_name);
554 sfree(atoms.pdbinfo);
555 atoms.pdbinfo = NULL;
557 write_sto_conf(ftp2fn(efSTO, NFILE, fnm), *top.name, &atoms, x, NULL, ePBC, box);