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47 #include "gromacs/fileio/filenm.h"
48 #include "gromacs/fileio/trxio.h"
49 #include "gromacs/commandline/pargs.h"
50 #include "gromacs/fileio/futil.h"
51 #include "gmx_fatal.h"
52 #include "gromacs/utility/smalloc.h"
57 #include "gromacs/legacyheaders/gmx_fatal.h"
65 static t_charge *mk_charge(t_atoms *atoms, t_block *cgs, int *nncg)
69 int i, j, ncg, resnr, anr;
72 /* Find the charged groups */
74 for (i = 0; (i < cgs->nr); i++)
77 for (j = cgs->index[i]; (j < cgs->index[i+1]); j++)
79 qq += atoms->atom[j].q;
81 if (fabs(qq) > 1.0e-5)
87 resnr = atoms->atom[anr].resind;
88 sprintf(buf, "%s%d-%d",
89 *(atoms->resinfo[resnr].name),
90 atoms->resinfo[resnr].nr,
92 cg[ncg].label = strdup(buf);
98 for (i = 0; (i < ncg); i++)
100 printf("CG: %10s Q: %6g Atoms:",
101 cg[i].label, cg[i].q);
102 for (j = cgs->index[cg[i].cg]; (j < cgs->index[cg[i].cg+1]); j++)
112 static real calc_dist(t_pbc *pbc, rvec x[], t_block *cgs, int icg, int jcg)
116 real d2, mindist2 = 1000;
118 for (i = cgs->index[icg]; (i < cgs->index[icg+1]); i++)
120 for (j = cgs->index[jcg]; (j < cgs->index[jcg+1]); j++)
122 pbc_dx(pbc, x[i], x[j], dx);
130 return sqrt(mindist2);
133 int gmx_saltbr(int argc, char *argv[])
135 const char *desc[] = {
136 "[THISMODULE] plots the distance between all combination of charged groups",
137 "as a function of time. The groups are combined in different ways.",
138 "A minimum distance can be given (i.e. a cut-off), such that groups",
139 "that are never closer than that distance will not be plotted.[PAR]",
140 "Output will be in a number of fixed filenames, [TT]min-min.xvg[tt], [TT]plus-min.xvg[tt]",
141 "and [TT]plus-plus.xvg[tt], or files for every individual ion pair if the [TT]-sep[tt]",
142 "option is selected. In this case, files are named as [TT]sb-(Resname)(Resnr)-(Atomnr)[tt].",
143 "There may be [BB]many[bb] such files."
145 static gmx_bool bSep = FALSE;
146 static real truncate = 1000.0;
148 { "-t", FALSE, etREAL, {&truncate},
149 "Groups that are never closer than this distance are not plotted" },
150 { "-sep", FALSE, etBOOL, {&bSep},
151 "Use separate files for each interaction (may be MANY)" }
154 { efTRX, "-f", NULL, ffREAD },
155 { efTPX, NULL, NULL, ffREAD },
157 #define NFILE asize(fnm)
160 static const char *title[3] = {
161 "Distance between positively charged groups",
162 "Distance between negatively charged groups",
163 "Distance between oppositely charged groups"
165 static const char *fn[3] = {
170 int nset[3] = {0, 0, 0};
176 int i, j, k, m, nnn, teller, ncg, n1, n2, n3, natoms;
177 real t, *time, qi, qj;
189 if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_BE_NICE,
190 NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
195 top = read_top(ftp2fn(efTPX, NFILE, fnm), &ePBC);
196 cg = mk_charge(&top->atoms, &(top->cgs), &ncg);
199 for (i = 0; (i < ncg); i++)
201 snew(cgdist[i], ncg);
202 snew(nWithin[i], ncg);
205 natoms = read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &x, box);
211 srenew(time, teller+1);
214 set_pbc(&pbc, ePBC, box);
216 for (i = 0; (i < ncg); i++)
218 for (j = i+1; (j < ncg); j++)
220 srenew(cgdist[i][j], teller+1);
221 cgdist[i][j][teller] =
222 calc_dist(&pbc, x, &(top->cgs), cg[i].cg, cg[j].cg);
223 if (cgdist[i][j][teller] < truncate)
232 while (read_next_x(oenv, status, &t, x, box));
233 fprintf(stderr, "\n");
239 for (i = 0; (i < ncg); i++)
241 for (j = i+1; (j < ncg); j++)
245 sprintf(buf, "sb-%s:%s.xvg", cg[i].label, cg[j].label);
246 fp = xvgropen(buf, buf, "Time (ps)", "Distance (nm)", oenv);
247 for (k = 0; (k < teller); k++)
249 fprintf(fp, "%10g %10g\n", time[k], cgdist[i][j][k]);
260 for (m = 0; (m < 3); m++)
262 out[m] = xvgropen(fn[m], title[m], "Time (ps)", "Distance (nm)", oenv);
266 for (i = 0; (i < ncg); i++)
269 for (j = i+1; (j < ncg); j++)
274 sprintf(buf, "%s:%s", cg[i].label, cg[j].label);
290 xvgr_legend(out[nnn], 1, (const char**)&buf, oenv);
294 if (output_env_get_xvg_format(oenv) == exvgXMGR)
296 fprintf(out[nnn], "@ legend string %d \"%s\"\n", nset[nnn], buf);
298 else if (output_env_get_xvg_format(oenv) == exvgXMGRACE)
300 fprintf(out[nnn], "@ s%d legend \"%s\"\n", nset[nnn], buf);
304 nWithin[i][j] = nnn+1;
308 for (k = 0; (k < teller); k++)
310 for (m = 0; (m < 3); m++)
312 fprintf(out[m], "%10g", time[k]);
315 for (i = 0; (i < ncg); i++)
317 for (j = i+1; (j < ncg); j++)
322 fprintf(out[nnn-1], " %10g", cgdist[i][j][k]);
326 for (m = 0; (m < 3); m++)
328 fprintf(out[m], "\n");
331 for (m = 0; (m < 3); m++)