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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 static t_order* order;
68 static int ocomp(const void* a, const void* b)
70 const t_order *oa, *ob;
72 oa = reinterpret_cast<const t_order*>(a);
73 ob = reinterpret_cast<const t_order*>(b);
85 int gmx_trjorder(int argc, char* argv[])
87 const char* desc[] = {
88 "[THISMODULE] orders molecules according to the smallest distance",
89 "to atoms in a reference group",
90 "or on z-coordinate (with option [TT]-z[tt]).",
91 "With distance ordering, it will ask for a group of reference",
92 "atoms and a group of molecules. For each frame of the trajectory",
93 "the selected molecules will be reordered according to the shortest",
94 "distance between atom number [TT]-da[tt] in the molecule and all the",
95 "atoms in the reference group. The center of mass of the molecules can",
96 "be used instead of a reference atom by setting [TT]-da[tt] to 0.",
97 "All atoms in the trajectory are written",
98 "to the output trajectory.[PAR]",
99 "[THISMODULE] can be useful for e.g. analyzing the n waters closest to a",
101 "In that case the reference group would be the protein and the group",
102 "of molecules would consist of all the water atoms. When an index group",
103 "of the first n waters is made, the ordered trajectory can be used",
104 "with any GROMACS program to analyze the n closest waters.",
106 "If the output file is a [REF].pdb[ref] file, the distance to the reference target",
107 "will be stored in the B-factor field in order to color with e.g. Rasmol.",
109 "With option [TT]-nshell[tt] the number of molecules within a shell",
110 "of radius [TT]-r[tt] around the reference group are printed."
112 static int na = 3, ref_a = 1;
113 static real rcut = 0;
114 static gmx_bool bCOM = FALSE, bZ = FALSE;
116 { "-na", FALSE, etINT, { &na }, "Number of atoms in a molecule" },
117 { "-da", FALSE, etINT, { &ref_a }, "Atom used for the distance calculation, 0 is COM" },
122 "Use the distance to the center of mass of the reference group" },
127 "Cutoff used for the distance calculation when computing the number of molecules in a "
128 "shell around e.g. a protein" },
129 { "-z", FALSE, etBOOL, { &bZ }, "Order molecules on z-coordinate" }
134 gmx_bool bNShell, bPDBout;
137 rvec * x, *xsol, xcom, dx;
141 real t, totmass, mass, rcut2 = 0, n2;
142 int natoms, nwat, ncut;
144 int i, j, d, *isize, isize_ref = 0, isize_sol;
145 int sa, sr, *swi, **index, *ind_ref = nullptr, *ind_sol;
146 gmx_output_env_t* oenv;
147 t_filenm fnm[] = { { efTRX, "-f", nullptr, ffREAD },
148 { efTPS, nullptr, nullptr, ffREAD },
149 { efNDX, nullptr, nullptr, ffOPTRD },
150 { efTRO, "-o", "ordered", ffOPTWR },
151 { efXVG, "-nshell", "nshell", ffOPTWR } };
152 #define NFILE asize(fnm)
154 if (!parse_common_args(
155 &argc, argv, PCA_CAN_TIME, NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, nullptr, &oenv))
160 read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &pbcType, &x, nullptr, box, TRUE);
163 /* get index groups */
164 printf("Select %sa group of molecules to be ordered:\n", bZ ? "" : "a group of reference atoms and ");
168 get_index(&top.atoms, ftp2fn_null(efNDX, NFILE, fnm), bZ ? 1 : 2, isize, index, grpname);
172 isize_ref = isize[0];
173 isize_sol = isize[1];
179 isize_sol = isize[0];
183 natoms = read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &x, box);
184 if (natoms > top.atoms.nr)
186 gmx_fatal(FARGS, "Number of atoms in the run input file is larger than in the trjactory");
188 for (i = 0; (i < 2); i++)
190 for (j = 0; (j < isize[i]); j++)
192 if (index[i][j] > natoms)
195 "An atom number in group %s is larger than the number of atoms in the "
202 if ((isize_sol % na) != 0)
205 "Number of atoms in the molecule group (%d) is not a multiple of na (%d)",
210 nwat = isize_sol / na;
214 "The reference atom can not be larger than the number of atoms in a molecule");
220 for (i = 0; (i < natoms); i++)
227 bNShell = ((opt2bSet("-nshell", NFILE, fnm)) || (opt2parg_bSet("-r", asize(pa), pa)));
232 fp = xvgropen(opt2fn("-nshell", NFILE, fnm), "Number of molecules", "Time (ps)", "N", oenv);
233 printf("Will compute the number of molecules within a radius of %g\n", rcut);
235 if (!bNShell || opt2bSet("-o", NFILE, fnm))
237 bPDBout = (fn2ftp(opt2fn("-o", NFILE, fnm)) == efPDB);
238 if (bPDBout && !top.atoms.pdbinfo)
240 fprintf(stderr, "Creating pdbfino records\n");
241 snew(top.atoms.pdbinfo, top.atoms.nr);
243 out = open_trx(opt2fn("-o", NFILE, fnm), "w");
245 gpbc = gmx_rmpbc_init(&top.idef, pbcType, natoms);
248 gmx_rmpbc(gpbc, natoms, box, x);
249 set_pbc(&pbc, pbcType, box);
253 /* Calculate the COM of all solvent molecules */
254 for (i = 0; i < nwat; i++)
258 for (j = 0; j < na; j++)
260 sa = ind_sol[i * na + j];
261 mass = top.atoms.atom[sa].m;
263 for (d = 0; d < DIM; d++)
265 xsol[i][d] += mass * x[sa][d];
268 svmul(1.0 / totmass, xsol[i], xsol[i]);
273 /* Copy the reference atom of all solvent molecules */
274 for (i = 0; i < nwat; i++)
276 copy_rvec(x[ind_sol[i * na + ref_a]], xsol[i]);
282 for (i = 0; (i < nwat); i++)
284 sa = ind_sol[na * i];
286 order[i].d2 = xsol[i][ZZ];
293 for (i = 0; i < isize_ref; i++)
295 mass = top.atoms.atom[ind_ref[i]].m;
297 for (j = 0; j < DIM; j++)
299 xcom[j] += mass * x[ind_ref[i]][j];
302 svmul(1 / totmass, xcom, xcom);
303 for (i = 0; (i < nwat); i++)
305 sa = ind_sol[na * i];
306 pbc_dx(&pbc, xcom, xsol[i], dx);
308 order[i].d2 = norm2(dx);
313 /* Set distance to first atom */
314 for (i = 0; (i < nwat); i++)
316 sa = ind_sol[na * i];
317 pbc_dx(&pbc, x[ind_ref[0]], xsol[i], dx);
319 order[i].d2 = norm2(dx);
321 for (j = 1; (j < isize_ref); j++)
324 for (i = 0; (i < nwat); i++)
326 pbc_dx(&pbc, x[sr], xsol[i], dx);
328 if (n2 < order[i].d2)
339 for (i = 0; (i < nwat); i++)
341 if (order[i].d2 <= rcut2)
346 fprintf(fp, "%10.3f %8d\n", t, ncut);
350 qsort(order, nwat, sizeof(*order), ocomp);
351 for (i = 0; (i < nwat); i++)
353 for (j = 0; (j < na); j++)
355 swi[ind_sol[na * i] + j] = order[i].i + j;
359 /* Store the distance as the B-factor */
362 for (i = 0; (i < nwat); i++)
364 for (j = 0; (j < na); j++)
366 top.atoms.pdbinfo[order[i].i + j].bfac = std::sqrt(order[i].d2);
370 write_trx(out, natoms, swi, &top.atoms, 0, t, box, x, nullptr, nullptr);
372 } while (read_next_x(oenv, status, &t, x, box));
382 gmx_rmpbc_done(gpbc);