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43 #include "gromacs/commandline/pargs.h"
44 #include "gromacs/fileio/confio.h"
45 #include "gromacs/gmxana/gmx_ana.h"
46 #include "gromacs/legacyheaders/force.h"
47 #include "gromacs/legacyheaders/macros.h"
48 #include "gromacs/legacyheaders/mdrun.h"
49 #include "gromacs/math/utilities.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/pbcutil/pbc.h"
52 #include "gromacs/random/random.h"
53 #include "gromacs/topology/index.h"
54 #include "gromacs/utility/cstringutil.h"
55 #include "gromacs/utility/fatalerror.h"
56 #include "gromacs/utility/futil.h"
57 #include "gromacs/utility/smalloc.h"
59 static void insert_ion(int nsa, int *nwater,
60 gmx_bool bSet[], int repl[], atom_id index[],
62 int sign, int q, const char *ionname,
64 real rmin, gmx_rng_t rng)
78 ei = nw*gmx_rng_uniform_real(rng);
81 while (bSet[ei] && (maxrand > 0));
84 gmx_fatal(FARGS, "No more replaceable solvent!");
87 fprintf(stderr, "Replacing solvent molecule %d (atom %d) with %s\n",
88 ei, index[nsa*ei], ionname);
90 /* Replace solvent molecule charges with ion charge */
94 atoms->atom[index[nsa*ei]].q = q;
95 for (i = 1; i < nsa; i++)
97 atoms->atom[index[nsa*ei+i]].q = 0;
100 /* Mark all solvent molecules within rmin as unavailable for substitution */
104 for (i = 0; (i < nw); i++)
108 pbc_dx(pbc, x[index[nsa*ei]], x[index[nsa*i]], dx);
109 if (iprod(dx, dx) < rmin2)
119 static char *aname(const char *mname)
124 str = gmx_strdup(mname);
126 while (i > 1 && (isdigit(str[i]) || (str[i] == '+') || (str[i] == '-')))
135 void sort_ions(int nsa, int nw, int repl[], atom_id index[],
136 t_atoms *atoms, rvec x[],
137 const char *p_name, const char *n_name)
139 int i, j, k, r, np, nn, starta, startr, npi, nni;
141 char **pptr = NULL, **nptr = NULL, **paptr = NULL, **naptr = NULL;
145 /* Put all the solvent in front and count the added ions */
149 for (i = 0; i < nw; i++)
154 for (k = 0; k < nsa; k++)
156 copy_rvec(x[index[nsa*i+k]], xt[j++]);
171 /* Put the positive and negative ions at the end */
172 starta = index[nsa*(nw - np - nn)];
173 startr = atoms->atom[starta].resind;
178 pptr[0] = gmx_strdup(p_name);
180 paptr[0] = aname(p_name);
185 nptr[0] = gmx_strdup(n_name);
187 naptr[0] = aname(n_name);
191 for (i = 0; i < nw; i++)
198 copy_rvec(x[index[nsa*i]], xt[j]);
199 atoms->atomname[j] = paptr;
200 atoms->atom[j].resind = k;
201 atoms->resinfo[k].name = pptr;
208 copy_rvec(x[index[nsa*i]], xt[j]);
209 atoms->atomname[j] = naptr;
210 atoms->atom[j].resind = k;
211 atoms->resinfo[k].name = nptr;
215 for (i = index[nsa*nw-1]+1; i < atoms->nr; i++)
217 j = i-(nsa-1)*(np+nn);
218 atoms->atomname[j] = atoms->atomname[i];
219 atoms->atom[j] = atoms->atom[i];
220 copy_rvec(x[i], xt[j]);
222 atoms->nr -= (nsa-1)*(np+nn);
224 /* Copy the new positions back */
225 for (i = index[0]; i < atoms->nr; i++)
227 copy_rvec(xt[i], x[i]);
233 static void update_topol(const char *topinout, int p_num, int n_num,
234 const char *p_name, const char *n_name, char *grpname)
237 char buf[STRLEN], buf2[STRLEN], *temp, **mol_line = NULL;
238 int line, i, nsol, nmol_line, sol_line, nsol_last;
240 char temporary_filename[STRLEN];
242 printf("\nProcessing topology\n");
243 fpin = gmx_ffopen(topinout, "r");
244 strncpy(temporary_filename, "temp.topXXXXXX", STRLEN);
245 gmx_tmpnam(temporary_filename);
246 fpout = gmx_ffopen(temporary_filename, "w");
253 while (fgets(buf, STRLEN, fpin))
257 if ((temp = strchr(buf2, '\n')) != NULL)
265 if ((temp = strchr(buf2, '\n')) != NULL)
270 if (buf2[strlen(buf2)-1] == ']')
272 buf2[strlen(buf2)-1] = '\0';
275 bMolecules = (gmx_strcasecmp(buf2, "molecules") == 0);
277 fprintf(fpout, "%s", buf);
279 else if (!bMolecules)
281 fprintf(fpout, "%s", buf);
285 /* Check if this is a line with solvent molecules */
286 sscanf(buf, "%s", buf2);
287 if (gmx_strcasecmp(buf2, grpname) == 0)
289 sol_line = nmol_line;
290 sscanf(buf, "%*s %d", &nsol_last);
292 /* Store this molecules section line */
293 srenew(mol_line, nmol_line+1);
294 mol_line[nmol_line] = gmx_strdup(buf);
303 gmx_fatal(FARGS, "No line with moleculetype '%s' found the [ molecules ] section of file '%s'", grpname, topinout);
305 if (nsol_last < p_num+n_num)
308 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);
311 /* Print all the molecule entries */
312 for (i = 0; i < nmol_line; i++)
316 fprintf(fpout, "%s", mol_line[i]);
320 printf("Replacing %d solute molecules in topology file (%s) "
321 " by %d %s and %d %s ions.\n",
322 p_num+n_num, topinout, p_num, p_name, n_num, n_name);
323 nsol_last -= p_num + n_num;
326 fprintf(fpout, "%-10s %d\n", grpname, nsol_last);
330 fprintf(fpout, "%-15s %d\n", p_name, p_num);
334 fprintf(fpout, "%-15s %d\n", n_name, n_num);
339 /* use gmx_ffopen to generate backup of topinout */
340 fpout = gmx_ffopen(topinout, "w");
342 rename(temporary_filename, topinout);
345 int gmx_genion(int argc, char *argv[])
347 const char *desc[] = {
348 "[THISMODULE] randomly replaces solvent molecules with monoatomic ions.",
349 "The group of solvent molecules should be continuous and all molecules",
350 "should have the same number of atoms.",
351 "The user should add the ion molecules to the topology file or use",
352 "the [TT]-p[tt] option to automatically modify the topology.[PAR]",
353 "The ion molecule type, residue and atom names in all force fields",
354 "are the capitalized element names without sign. This molecule name",
355 "should be given with [TT]-pname[tt] or [TT]-nname[tt], and the",
356 "[TT][molecules][tt] section of your topology updated accordingly,",
357 "either by hand or with [TT]-p[tt]. Do not use an atom name instead!",
358 "[PAR]Ions which can have multiple charge states get the multiplicity",
359 "added, without sign, for the uncommon states only.[PAR]",
360 "For larger ions, e.g. sulfate we recommended using [gmx-insert-molecules]."
362 const char *bugs[] = {
363 "If you specify a salt concentration existing ions are not taken into "
364 "account. In effect you therefore specify the amount of salt to be added.",
366 static int p_num = 0, n_num = 0, p_q = 1, n_q = -1;
367 static const char *p_name = "NA", *n_name = "CL";
368 static real rmin = 0.6, conc = 0;
369 static int seed = 1993;
370 static gmx_bool bNeutral = FALSE;
371 static t_pargs pa[] = {
372 { "-np", FALSE, etINT, {&p_num}, "Number of positive ions" },
373 { "-pname", FALSE, etSTR, {&p_name}, "Name of the positive ion" },
374 { "-pq", FALSE, etINT, {&p_q}, "Charge of the positive ion" },
375 { "-nn", FALSE, etINT, {&n_num}, "Number of negative ions" },
376 { "-nname", FALSE, etSTR, {&n_name}, "Name of the negative ion" },
377 { "-nq", FALSE, etINT, {&n_q}, "Charge of the negative ion" },
378 { "-rmin", FALSE, etREAL, {&rmin}, "Minimum distance between ions" },
379 { "-seed", FALSE, etINT, {&seed}, "Seed for random number generator" },
380 { "-conc", FALSE, etREAL, {&conc},
381 "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." },
382 { "-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]. "}
392 char *grpname, title[STRLEN];
394 int i, nw, nwa, nsa, nsalt, iqtot;
398 { efTPR, NULL, NULL, ffREAD },
399 { efNDX, NULL, NULL, ffOPTRD },
400 { efSTO, "-o", NULL, ffWRITE },
401 { efTOP, "-p", "topol", ffOPTRW }
403 #define NFILE asize(fnm)
405 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
406 asize(desc), desc, asize(bugs), bugs, &oenv))
411 /* Check input for something sensible */
412 if ((p_num < 0) || (n_num < 0))
414 gmx_fatal(FARGS, "Negative number of ions to add?");
417 if (conc > 0 && (p_num > 0 || n_num > 0))
419 fprintf(stderr, "WARNING: -conc specified, overriding -nn and -np.\n");
422 /* Read atom positions and charges */
423 read_tps_conf(ftp2fn(efTPR, NFILE, fnm), title, &top, &ePBC, &x, &v, box, FALSE);
426 /* Compute total charge */
428 for (i = 0; (i < atoms.nr); i++)
430 qtot += atoms.atom[i].q;
432 iqtot = gmx_nint(qtot);
437 /* Compute number of ions to be added */
439 nsalt = gmx_nint(conc*vol*AVOGADRO/1e24);
440 p_num = abs(nsalt*n_q);
441 n_num = abs(nsalt*p_q);
445 int qdelta = p_num*p_q + n_num*n_q + iqtot;
447 /* Check if the system is neutralizable
448 * is (qdelta == p_q*p_num + n_q*n_num) solvable for p_num and n_num? */
449 int gcd = gmx_greatest_common_divisor(n_q, p_q);
450 if ((qdelta % gcd) != 0)
452 gmx_fatal(FARGS, "Can't neutralize this system using -nq %d and"
453 " -pq %d.\n", n_q, p_q);
471 if ((p_num == 0) && (n_num == 0))
473 fprintf(stderr, "No ions to add, will just copy input configuration.\n");
477 printf("Will try to add %d %s ions and %d %s ions.\n",
478 p_num, p_name, n_num, n_name);
479 printf("Select a continuous group of solvent molecules\n");
480 get_index(&atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &nwa, &index, &grpname);
481 for (i = 1; i < nwa; i++)
483 if (index[i] != index[i-1]+1)
485 gmx_fatal(FARGS, "The solvent group %s is not continuous: "
486 "index[%d]=%d, index[%d]=%d",
487 grpname, i, index[i-1]+1, i+1, index[i]+1);
491 while ((nsa < nwa) &&
492 (atoms.atom[index[nsa]].resind ==
493 atoms.atom[index[nsa-1]].resind))
499 gmx_fatal(FARGS, "Your solvent group size (%d) is not a multiple of %d",
503 fprintf(stderr, "Number of (%d-atomic) solvent molecules: %d\n", nsa, nw);
504 if (p_num+n_num > nw)
506 gmx_fatal(FARGS, "Not enough solvent for adding ions");
509 if (opt2bSet("-p", NFILE, fnm))
511 update_topol(opt2fn("-p", NFILE, fnm), p_num, n_num, p_name, n_name, grpname);
518 snew(atoms.pdbinfo, atoms.nr);
520 set_pbc(&pbc, ePBC, box);
524 rng = gmx_rng_init(gmx_rng_make_seed());
528 rng = gmx_rng_init(seed);
530 /* Now loop over the ions that have to be placed */
533 insert_ion(nsa, &nw, bSet, repl, index, x, &pbc,
534 1, p_q, p_name, &atoms, rmin, rng);
538 insert_ion(nsa, &nw, bSet, repl, index, x, &pbc,
539 -1, n_q, n_name, &atoms, rmin, rng);
541 gmx_rng_destroy(rng);
542 fprintf(stderr, "\n");
546 sort_ions(nsa, nw, repl, index, &atoms, x, p_name, n_name);
549 sfree(atoms.pdbinfo);
550 atoms.pdbinfo = NULL;
552 write_sto_conf(ftp2fn(efSTO, NFILE, fnm), *top.name, &atoms, x, NULL, ePBC, box);