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42 #include "gromacs/commandline/filenm.h"
43 #include "gromacs/commandline/pargs.h"
44 #include "gromacs/fileio/trxio.h"
45 #include "gromacs/fileio/xvgr.h"
46 #include "gromacs/gmxana/gmx_ana.h"
47 #include "gromacs/math/vec.h"
48 #include "gromacs/pbcutil/pbc.h"
49 #include "gromacs/topology/topology.h"
50 #include "gromacs/utility/arraysize.h"
51 #include "gromacs/utility/cstringutil.h"
52 #include "gromacs/utility/fatalerror.h"
53 #include "gromacs/utility/futil.h"
54 #include "gromacs/utility/smalloc.h"
63 static t_charge* mk_charge(const t_atoms* atoms, int* nncg)
65 t_charge* cg = nullptr;
67 int i, ncg, resnr, anr;
70 /* Find the charged groups */
72 for (i = 0; i < atoms->nr; i++)
74 qq = atoms->atom[i].q;
75 if (std::abs(qq) > 1.0e-5)
81 resnr = atoms->atom[anr].resind;
82 sprintf(buf, "%s%d-%d", *(atoms->resinfo[resnr].name), atoms->resinfo[resnr].nr, anr + 1);
83 cg[ncg].label = gmx_strdup(buf);
89 for (i = 0; (i < ncg); i++)
91 printf("CG: %10s Q: %6g Atoms:", cg[i].label, cg[i].q);
92 printf(" %4d", cg[i].cg);
99 int gmx_saltbr(int argc, char* argv[])
101 const char* desc[] = {
102 "[THISMODULE] plots the distance between all combination of charged groups",
103 "as a function of time. The groups are combined in different ways.",
104 "A minimum distance can be given (i.e. a cut-off), such that groups",
105 "that are never closer than that distance will not be plotted.[PAR]",
106 "Output will be in a number of fixed filenames, [TT]min-min.xvg[tt], [TT]plus-min.xvg[tt]",
107 "and [TT]plus-plus.xvg[tt], or files for every individual ion pair if the [TT]-sep[tt]",
108 "option is selected. In this case, files are named as ",
109 "[TT]sb-(Resname)(Resnr)-(Atomnr)[tt].",
110 "There may be [BB]many[bb] such files."
112 static gmx_bool bSep = FALSE;
113 static real truncate = 1000.0;
114 t_pargs pa[] = { { "-t",
118 "Groups that are never closer than this distance are not plotted" },
123 "Use separate files for each interaction (may be MANY)" } };
125 { efTRX, "-f", nullptr, ffREAD },
126 { efTPR, nullptr, nullptr, ffREAD },
128 #define NFILE asize(fnm)
131 static const char* title[3] = { "Distance between positively charged groups",
132 "Distance between negatively charged groups",
133 "Distance between oppositely charged groups" };
134 static const char* fn[3] = { "plus-plus.xvg", "min-min.xvg", "plus-min.xvg" };
135 int nset[3] = { 0, 0, 0 };
141 int i, j, k, m, nnn, teller, ncg;
142 real t, *time, qi, qj;
150 gmx_output_env_t* oenv;
152 if (!parse_common_args(&argc, argv, PCA_CAN_TIME, NFILE, fnm, asize(pa), pa, asize(desc), desc,
158 top = read_top(ftp2fn(efTPR, NFILE, fnm), &ePBC);
159 cg = mk_charge(&top->atoms, &ncg);
162 for (i = 0; (i < ncg); i++)
164 snew(cgdist[i], ncg);
165 snew(nWithin[i], ncg);
168 read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &x, box);
174 srenew(time, teller + 1);
177 set_pbc(&pbc, ePBC, box);
179 for (i = 0; (i < ncg); i++)
181 for (j = i + 1; (j < ncg); j++)
183 srenew(cgdist[i][j], teller + 1);
185 pbc_dx(&pbc, x[cg[i].cg], x[cg[j].cg], dx);
186 cgdist[i][j][teller] = norm(dx);
187 if (cgdist[i][j][teller] < truncate)
195 } while (read_next_x(oenv, status, &t, x, box));
196 fprintf(stderr, "\n");
202 for (i = 0; (i < ncg); i++)
204 for (j = i + 1; (j < ncg); j++)
208 sprintf(buf, "sb-%s:%s.xvg", cg[i].label, cg[j].label);
209 fp = xvgropen(buf, buf, "Time (ps)", "Distance (nm)", oenv);
210 for (k = 0; (k < teller); k++)
212 fprintf(fp, "%10g %10g\n", time[k], cgdist[i][j][k]);
223 for (m = 0; (m < 3); m++)
225 out[m] = xvgropen(fn[m], title[m], "Time (ps)", "Distance (nm)", oenv);
229 for (i = 0; (i < ncg); i++)
232 for (j = i + 1; (j < ncg); j++)
237 sprintf(buf, "%s:%s", cg[i].label, cg[j].label);
242 else if (qi + qj > 0)
253 xvgr_legend(out[nnn], 1, &buf, oenv);
257 if (output_env_get_xvg_format(oenv) == exvgXMGR)
259 fprintf(out[nnn], "@ legend string %d \"%s\"\n", nset[nnn], buf);
261 else if (output_env_get_xvg_format(oenv) == exvgXMGRACE)
263 fprintf(out[nnn], "@ s%d legend \"%s\"\n", nset[nnn], buf);
267 nWithin[i][j] = nnn + 1;
271 for (k = 0; (k < teller); k++)
273 for (m = 0; (m < 3); m++)
275 fprintf(out[m], "%10g", time[k]);
278 for (i = 0; (i < ncg); i++)
280 for (j = i + 1; (j < ncg); j++)
285 fprintf(out[nnn - 1], " %10g", cgdist[i][j][k]);
289 for (m = 0; (m < 3); m++)
291 fprintf(out[m], "\n");
294 for (m = 0; (m < 3); m++)