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42 #include "gromacs/legacyheaders/macros.h"
43 #include "gromacs/math/vec.h"
44 #include "gromacs/legacyheaders/typedefs.h"
45 #include "gromacs/fileio/filenm.h"
46 #include "gromacs/fileio/trxio.h"
47 #include "gromacs/commandline/pargs.h"
48 #include "gromacs/utility/futil.h"
49 #include "gromacs/utility/fatalerror.h"
50 #include "gromacs/utility/smalloc.h"
51 #include "gromacs/pbcutil/pbc.h"
52 #include "gromacs/fileio/xvgr.h"
55 #include "gromacs/utility/fatalerror.h"
63 static t_charge *mk_charge(t_atoms *atoms, t_block *cgs, int *nncg)
67 int i, j, ncg, resnr, anr;
70 /* Find the charged groups */
72 for (i = 0; (i < cgs->nr); i++)
75 for (j = cgs->index[i]; (j < cgs->index[i+1]); j++)
77 qq += atoms->atom[j].q;
79 if (fabs(qq) > 1.0e-5)
85 resnr = atoms->atom[anr].resind;
86 sprintf(buf, "%s%d-%d",
87 *(atoms->resinfo[resnr].name),
88 atoms->resinfo[resnr].nr,
90 cg[ncg].label = gmx_strdup(buf);
96 for (i = 0; (i < ncg); i++)
98 printf("CG: %10s Q: %6g Atoms:",
99 cg[i].label, cg[i].q);
100 for (j = cgs->index[cg[i].cg]; (j < cgs->index[cg[i].cg+1]); j++)
110 static real calc_dist(t_pbc *pbc, rvec x[], t_block *cgs, int icg, int jcg)
114 real d2, mindist2 = 1000;
116 for (i = cgs->index[icg]; (i < cgs->index[icg+1]); i++)
118 for (j = cgs->index[jcg]; (j < cgs->index[jcg+1]); j++)
120 pbc_dx(pbc, x[i], x[j], dx);
128 return sqrt(mindist2);
131 int gmx_saltbr(int argc, char *argv[])
133 const char *desc[] = {
134 "[THISMODULE] plots the distance between all combination of charged groups",
135 "as a function of time. The groups are combined in different ways.",
136 "A minimum distance can be given (i.e. a cut-off), such that groups",
137 "that are never closer than that distance will not be plotted.[PAR]",
138 "Output will be in a number of fixed filenames, [TT]min-min.xvg[tt], [TT]plus-min.xvg[tt]",
139 "and [TT]plus-plus.xvg[tt], or files for every individual ion pair if the [TT]-sep[tt]",
140 "option is selected. In this case, files are named as [TT]sb-(Resname)(Resnr)-(Atomnr)[tt].",
141 "There may be [BB]many[bb] such files."
143 static gmx_bool bSep = FALSE;
144 static real truncate = 1000.0;
146 { "-t", FALSE, etREAL, {&truncate},
147 "Groups that are never closer than this distance are not plotted" },
148 { "-sep", FALSE, etBOOL, {&bSep},
149 "Use separate files for each interaction (may be MANY)" }
152 { efTRX, "-f", NULL, ffREAD },
153 { efTPX, NULL, NULL, ffREAD },
155 #define NFILE asize(fnm)
158 static const char *title[3] = {
159 "Distance between positively charged groups",
160 "Distance between negatively charged groups",
161 "Distance between oppositely charged groups"
163 static const char *fn[3] = {
168 int nset[3] = {0, 0, 0};
174 int i, j, k, m, nnn, teller, ncg, n1, n2, n3, natoms;
175 real t, *time, qi, qj;
187 if (!parse_common_args(&argc, argv, PCA_CAN_TIME,
188 NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
193 top = read_top(ftp2fn(efTPX, NFILE, fnm), &ePBC);
194 cg = mk_charge(&top->atoms, &(top->cgs), &ncg);
197 for (i = 0; (i < ncg); i++)
199 snew(cgdist[i], ncg);
200 snew(nWithin[i], ncg);
203 natoms = read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &x, box);
209 srenew(time, teller+1);
212 set_pbc(&pbc, ePBC, box);
214 for (i = 0; (i < ncg); i++)
216 for (j = i+1; (j < ncg); j++)
218 srenew(cgdist[i][j], teller+1);
219 cgdist[i][j][teller] =
220 calc_dist(&pbc, x, &(top->cgs), cg[i].cg, cg[j].cg);
221 if (cgdist[i][j][teller] < truncate)
230 while (read_next_x(oenv, status, &t, x, box));
231 fprintf(stderr, "\n");
237 for (i = 0; (i < ncg); i++)
239 for (j = i+1; (j < ncg); j++)
243 sprintf(buf, "sb-%s:%s.xvg", cg[i].label, cg[j].label);
244 fp = xvgropen(buf, buf, "Time (ps)", "Distance (nm)", oenv);
245 for (k = 0; (k < teller); k++)
247 fprintf(fp, "%10g %10g\n", time[k], cgdist[i][j][k]);
258 for (m = 0; (m < 3); m++)
260 out[m] = xvgropen(fn[m], title[m], "Time (ps)", "Distance (nm)", oenv);
264 for (i = 0; (i < ncg); i++)
267 for (j = i+1; (j < ncg); j++)
272 sprintf(buf, "%s:%s", cg[i].label, cg[j].label);
288 xvgr_legend(out[nnn], 1, (const char**)&buf, oenv);
292 if (output_env_get_xvg_format(oenv) == exvgXMGR)
294 fprintf(out[nnn], "@ legend string %d \"%s\"\n", nset[nnn], buf);
296 else if (output_env_get_xvg_format(oenv) == exvgXMGRACE)
298 fprintf(out[nnn], "@ s%d legend \"%s\"\n", nset[nnn], buf);
302 nWithin[i][j] = nnn+1;
306 for (k = 0; (k < teller); k++)
308 for (m = 0; (m < 3); m++)
310 fprintf(out[m], "%10g", time[k]);
313 for (i = 0; (i < ncg); i++)
315 for (j = i+1; (j < ncg); j++)
320 fprintf(out[nnn-1], " %10g", cgdist[i][j][k]);
324 for (m = 0; (m < 3); m++)
326 fprintf(out[m], "\n");
329 for (m = 0; (m < 3); m++)