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44 #include "gromacs/commandline/pargs.h"
45 #include "gromacs/fileio/confio.h"
46 #include "gromacs/fileio/trxio.h"
47 #include "gromacs/fileio/xvgr.h"
48 #include "gromacs/gmxana/gmx_ana.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/pbcutil/pbc.h"
51 #include "gromacs/pbcutil/rmpbc.h"
52 #include "gromacs/topology/index.h"
53 #include "gromacs/topology/topology.h"
54 #include "gromacs/trajectory/trajectoryframe.h"
55 #include "gromacs/utility/arraysize.h"
56 #include "gromacs/utility/fatalerror.h"
57 #include "gromacs/utility/futil.h"
58 #include "gromacs/utility/smalloc.h"
66 // NOLINTNEXTLINE(cppcoreguidelines-avoid-non-const-global-variables)
67 static t_order* order;
69 static int ocomp(const void* a, const void* b)
71 const t_order *oa, *ob;
73 oa = reinterpret_cast<const t_order*>(a);
74 ob = reinterpret_cast<const t_order*>(b);
86 int gmx_trjorder(int argc, char* argv[])
88 const char* desc[] = {
89 "[THISMODULE] orders molecules according to the smallest distance",
90 "to atoms in a reference group",
91 "or on z-coordinate (with option [TT]-z[tt]).",
92 "With distance ordering, it will ask for a group of reference",
93 "atoms and a group of molecules. For each frame of the trajectory",
94 "the selected molecules will be reordered according to the shortest",
95 "distance between atom number [TT]-da[tt] in the molecule and all the",
96 "atoms in the reference group. The center of mass of the molecules can",
97 "be used instead of a reference atom by setting [TT]-da[tt] to 0.",
98 "All atoms in the trajectory are written",
99 "to the output trajectory.[PAR]",
100 "[THISMODULE] can be useful for e.g. analyzing the n waters closest to a",
102 "In that case the reference group would be the protein and the group",
103 "of molecules would consist of all the water atoms. When an index group",
104 "of the first n waters is made, the ordered trajectory can be used",
105 "with any GROMACS program to analyze the n closest waters.",
107 "If the output file is a [REF].pdb[ref] file, the distance to the reference target",
108 "will be stored in the B-factor field in order to color with e.g. Rasmol.",
110 "With option [TT]-nshell[tt] the number of molecules within a shell",
111 "of radius [TT]-r[tt] around the reference group are printed."
113 static int na = 3, ref_a = 1;
114 static real rcut = 0;
115 static gmx_bool bCOM = FALSE, bZ = FALSE;
117 { "-na", FALSE, etINT, { &na }, "Number of atoms in a molecule" },
118 { "-da", FALSE, etINT, { &ref_a }, "Atom used for the distance calculation, 0 is COM" },
123 "Use the distance to the center of mass of the reference group" },
128 "Cutoff used for the distance calculation when computing the number of molecules in a "
129 "shell around e.g. a protein" },
130 { "-z", FALSE, etBOOL, { &bZ }, "Order molecules on z-coordinate" }
135 gmx_bool bNShell, bPDBout;
138 rvec * x, *xsol, xcom, dx;
142 real t, totmass, mass, rcut2 = 0, n2;
143 int natoms, nwat, ncut;
145 int i, j, d, *isize, isize_ref = 0, isize_sol;
146 int sa, sr, *swi, **index, *ind_ref = nullptr, *ind_sol;
147 gmx_output_env_t* oenv;
148 t_filenm fnm[] = { { efTRX, "-f", nullptr, ffREAD },
149 { efTPS, nullptr, nullptr, ffREAD },
150 { efNDX, nullptr, nullptr, ffOPTRD },
151 { efTRO, "-o", "ordered", ffOPTWR },
152 { efXVG, "-nshell", "nshell", ffOPTWR } };
153 #define NFILE asize(fnm)
155 if (!parse_common_args(
156 &argc, argv, PCA_CAN_TIME, NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, nullptr, &oenv))
161 read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &pbcType, &x, nullptr, box, TRUE);
164 /* get index groups */
165 printf("Select %sa group of molecules to be ordered:\n", bZ ? "" : "a group of reference atoms and ");
169 get_index(&top.atoms, ftp2fn_null(efNDX, NFILE, fnm), bZ ? 1 : 2, isize, index, grpname);
173 isize_ref = isize[0];
174 isize_sol = isize[1];
180 isize_sol = isize[0];
184 natoms = read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &x, box);
185 if (natoms > top.atoms.nr)
187 gmx_fatal(FARGS, "Number of atoms in the run input file is larger than in the trjactory");
189 for (i = 0; (i < 2); i++)
191 for (j = 0; (j < isize[i]); j++)
193 if (index[i][j] > natoms)
196 "An atom number in group %s is larger than the number of atoms in the "
203 if ((isize_sol % na) != 0)
206 "Number of atoms in the molecule group (%d) is not a multiple of na (%d)",
211 nwat = isize_sol / na;
215 "The reference atom can not be larger than the number of atoms in a molecule");
221 for (i = 0; (i < natoms); i++)
228 bNShell = ((opt2bSet("-nshell", NFILE, fnm)) || (opt2parg_bSet("-r", asize(pa), pa)));
233 fp = xvgropen(opt2fn("-nshell", NFILE, fnm), "Number of molecules", "Time (ps)", "N", oenv);
234 printf("Will compute the number of molecules within a radius of %g\n", rcut);
236 if (!bNShell || opt2bSet("-o", NFILE, fnm))
238 bPDBout = (fn2ftp(opt2fn("-o", NFILE, fnm)) == efPDB);
239 if (bPDBout && !top.atoms.pdbinfo)
241 fprintf(stderr, "Creating pdbfino records\n");
242 snew(top.atoms.pdbinfo, top.atoms.nr);
244 out = open_trx(opt2fn("-o", NFILE, fnm), "w");
246 gpbc = gmx_rmpbc_init(&top.idef, pbcType, natoms);
249 gmx_rmpbc(gpbc, natoms, box, x);
250 set_pbc(&pbc, pbcType, box);
254 /* Calculate the COM of all solvent molecules */
255 for (i = 0; i < nwat; i++)
259 for (j = 0; j < na; j++)
261 sa = ind_sol[i * na + j];
262 mass = top.atoms.atom[sa].m;
264 for (d = 0; d < DIM; d++)
266 xsol[i][d] += mass * x[sa][d];
269 svmul(1.0 / totmass, xsol[i], xsol[i]);
274 /* Copy the reference atom of all solvent molecules */
275 for (i = 0; i < nwat; i++)
277 copy_rvec(x[ind_sol[i * na + ref_a]], xsol[i]);
283 for (i = 0; (i < nwat); i++)
285 sa = ind_sol[na * i];
287 order[i].d2 = xsol[i][ZZ];
294 for (i = 0; i < isize_ref; i++)
296 mass = top.atoms.atom[ind_ref[i]].m;
298 for (j = 0; j < DIM; j++)
300 xcom[j] += mass * x[ind_ref[i]][j];
303 svmul(1 / totmass, xcom, xcom);
304 for (i = 0; (i < nwat); i++)
306 sa = ind_sol[na * i];
307 pbc_dx(&pbc, xcom, xsol[i], dx);
309 order[i].d2 = norm2(dx);
314 /* Set distance to first atom */
315 for (i = 0; (i < nwat); i++)
317 sa = ind_sol[na * i];
318 pbc_dx(&pbc, x[ind_ref[0]], xsol[i], dx);
320 order[i].d2 = norm2(dx);
322 for (j = 1; (j < isize_ref); j++)
325 for (i = 0; (i < nwat); i++)
327 pbc_dx(&pbc, x[sr], xsol[i], dx);
329 if (n2 < order[i].d2)
340 for (i = 0; (i < nwat); i++)
342 if (order[i].d2 <= rcut2)
347 fprintf(fp, "%10.3f %8d\n", t, ncut);
351 qsort(order, nwat, sizeof(*order), ocomp);
352 for (i = 0; (i < nwat); i++)
354 for (j = 0; (j < na); j++)
356 swi[ind_sol[na * i] + j] = order[i].i + j;
360 /* Store the distance as the B-factor */
363 for (i = 0; (i < nwat); i++)
365 for (j = 0; (j < na); j++)
367 top.atoms.pdbinfo[order[i].i + j].bfac = std::sqrt(order[i].d2);
371 write_trx(out, natoms, swi, &top.atoms, 0, t, box, x, nullptr, nullptr);
373 } while (read_next_x(oenv, status, &t, x, box));
383 gmx_rmpbc_done(gpbc);