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48 #include "gromacs/fileio/futil.h"
56 #include "gromacs/fileio/tpxio.h"
57 #include "gromacs/fileio/trxio.h"
67 static int ocomp(const void *a, const void *b)
84 int gmx_trjorder(int argc, char *argv[])
86 const char *desc[] = {
87 "[TT]trjorder[tt] orders molecules according to the smallest distance",
88 "to atoms in a reference group",
89 "or on z-coordinate (with option [TT]-z[tt]).",
90 "With distance ordering, it will ask for a group of reference",
91 "atoms and a group of molecules. For each frame of the trajectory",
92 "the selected molecules will be reordered according to the shortest",
93 "distance between atom number [TT]-da[tt] in the molecule and all the",
94 "atoms in the reference group. The center of mass of the molecules can",
95 "be used instead of a reference atom by setting [TT]-da[tt] to 0.",
96 "All atoms in the trajectory are written",
97 "to the output trajectory.[PAR]",
98 "[TT]trjorder[tt] can be useful for e.g. analyzing the n waters closest to a",
100 "In that case the reference group would be the protein and the group",
101 "of molecules would consist of all the water atoms. When an index group",
102 "of the first n waters is made, the ordered trajectory can be used",
103 "with any Gromacs program to analyze the n closest waters.",
105 "If the output file is a [TT].pdb[tt] file, the distance to the reference target",
106 "will be stored in the B-factor field in order to color with e.g. Rasmol.",
108 "With option [TT]-nshell[tt] the number of molecules within a shell",
109 "of radius [TT]-r[tt] around the reference group are printed."
111 static int na = 3, ref_a = 1;
112 static real rcut = 0;
113 static gmx_bool bCOM = FALSE, bZ = FALSE;
115 { "-na", FALSE, etINT, {&na},
116 "Number of atoms in a molecule" },
117 { "-da", FALSE, etINT, {&ref_a},
118 "Atom used for the distance calculation, 0 is COM" },
119 { "-com", FALSE, etBOOL, {&bCOM},
120 "Use the distance to the center of mass of the reference group" },
121 { "-r", FALSE, etREAL, {&rcut},
122 "Cutoff used for the distance calculation when computing the number of molecules in a shell around e.g. a protein" },
123 { "-z", FALSE, etBOOL, {&bZ},
124 "Order molecules on z-coordinate" }
129 gmx_bool bNShell, bPDBout;
132 rvec *x, *xsol, xcom, dx;
136 real t, totmass, mass, rcut2 = 0, n2;
137 int natoms, nwat, ncut;
138 char **grpname, title[256];
139 int i, j, d, *isize, isize_ref = 0, isize_sol;
140 atom_id sa, sr, *swi, **index, *ind_ref = NULL, *ind_sol;
143 { efTRX, "-f", NULL, ffREAD },
144 { efTPS, NULL, NULL, ffREAD },
145 { efNDX, NULL, NULL, ffOPTRD },
146 { efTRO, "-o", "ordered", ffOPTWR },
147 { efXVG, "-nshell", "nshell", ffOPTWR }
149 #define NFILE asize(fnm)
151 if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_BE_NICE,
152 NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
157 read_tps_conf(ftp2fn(efTPS, NFILE, fnm), title, &top, &ePBC, &x, NULL, box, TRUE);
160 /* get index groups */
161 printf("Select %sa group of molecules to be ordered:\n",
162 bZ ? "" : "a group of reference atoms and ");
166 get_index(&top.atoms, ftp2fn_null(efNDX, NFILE, fnm), bZ ? 1 : 2,
167 isize, index, grpname);
171 isize_ref = isize[0];
172 isize_sol = isize[1];
178 isize_sol = isize[0];
182 natoms = read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &x, box);
183 if (natoms > top.atoms.nr)
185 gmx_fatal(FARGS, "Number of atoms in the run input file is larger than in the trjactory");
187 for (i = 0; (i < 2); i++)
189 for (j = 0; (j < isize[i]); j++)
191 if (index[i][j] > natoms)
193 gmx_fatal(FARGS, "An atom number in group %s is larger than the number of atoms in the trajectory");
198 if ((isize_sol % na) != 0)
200 gmx_fatal(FARGS, "Number of atoms in the molecule group (%d) is not a multiple of na (%d)",
207 gmx_fatal(FARGS, "The reference atom can not be larger than the number of atoms in a molecule");
213 for (i = 0; (i < natoms); i++)
220 bNShell = ((opt2bSet("-nshell", NFILE, fnm)) ||
221 (opt2parg_bSet("-r", asize(pa), pa)));
226 fp = xvgropen(opt2fn("-nshell", NFILE, fnm), "Number of molecules",
227 "Time (ps)", "N", oenv);
228 printf("Will compute the number of molecules within a radius of %g\n",
231 if (!bNShell || opt2bSet("-o", NFILE, fnm))
233 bPDBout = (fn2ftp(opt2fn("-o", NFILE, fnm)) == efPDB);
234 if (bPDBout && !top.atoms.pdbinfo)
236 fprintf(stderr, "Creating pdbfino records\n");
237 snew(top.atoms.pdbinfo, top.atoms.nr);
239 out = open_trx(opt2fn("-o", NFILE, fnm), "w");
241 gpbc = gmx_rmpbc_init(&top.idef, ePBC, natoms);
244 gmx_rmpbc(gpbc, natoms, box, x);
245 set_pbc(&pbc, ePBC, box);
249 /* Calculate the COM of all solvent molecules */
250 for (i = 0; i < nwat; i++)
254 for (j = 0; j < na; j++)
256 sa = ind_sol[i*na+j];
257 mass = top.atoms.atom[sa].m;
259 for (d = 0; d < DIM; d++)
261 xsol[i][d] += mass*x[sa][d];
264 svmul(1/totmass, xsol[i], xsol[i]);
269 /* Copy the reference atom of all solvent molecules */
270 for (i = 0; i < nwat; i++)
272 copy_rvec(x[ind_sol[i*na+ref_a]], xsol[i]);
278 for (i = 0; (i < nwat); i++)
282 order[i].d2 = xsol[i][ZZ];
289 for (i = 0; i < isize_ref; i++)
291 mass = top.atoms.atom[ind_ref[i]].m;
293 for (j = 0; j < DIM; j++)
295 xcom[j] += mass*x[ind_ref[i]][j];
298 svmul(1/totmass, xcom, xcom);
299 for (i = 0; (i < nwat); i++)
302 pbc_dx(&pbc, xcom, xsol[i], dx);
304 order[i].d2 = norm2(dx);
309 /* Set distance to first atom */
310 for (i = 0; (i < nwat); i++)
313 pbc_dx(&pbc, x[ind_ref[0]], xsol[i], dx);
315 order[i].d2 = norm2(dx);
317 for (j = 1; (j < isize_ref); j++)
320 for (i = 0; (i < nwat); i++)
323 pbc_dx(&pbc, x[sr], xsol[i], dx);
325 if (n2 < order[i].d2)
336 for (i = 0; (i < nwat); i++)
338 if (order[i].d2 <= rcut2)
343 fprintf(fp, "%10.3f %8d\n", t, ncut);
347 qsort(order, nwat, sizeof(*order), ocomp);
348 for (i = 0; (i < nwat); i++)
350 for (j = 0; (j < na); j++)
352 swi[ind_sol[na*i]+j] = order[i].i+j;
356 /* Store the distance as the B-factor */
359 for (i = 0; (i < nwat); i++)
361 for (j = 0; (j < na); j++)
363 top.atoms.pdbinfo[order[i].i+j].bfac = sqrt(order[i].d2);
367 write_trx(out, natoms, swi, &top.atoms, 0, t, box, x, NULL, NULL);
370 while (read_next_x(oenv, status, &t, x, box));
380 gmx_rmpbc_done(gpbc);