3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
10 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
11 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
12 * Copyright (c) 2001-2004, The GROMACS development team,
13 * check out http://www.gromacs.org for more information.
15 * This program is free software; you can redistribute it and/or
16 * modify it under the terms of the GNU General Public License
17 * as published by the Free Software Foundation; either version 2
18 * of the License, or (at your option) any later version.
20 * If you want to redistribute modifications, please consider that
21 * scientific software is very special. Version control is crucial -
22 * bugs must be traceable. We will be happy to consider code for
23 * inclusion in the official distribution, but derived work must not
24 * be called official GROMACS. Details are found in the README & COPYING
25 * files - if they are missing, get the official version at www.gromacs.org.
27 * To help us fund GROMACS development, we humbly ask that you cite
28 * the papers on the package - you can find them in the top README file.
30 * For more info, check our website at http://www.gromacs.org
33 * Green Red Orange Magenta Azure Cyan Skyblue
66 static int ocomp(const void *a, const void *b)
83 int gmx_trjorder(int argc, char *argv[])
85 const char *desc[] = {
86 "[TT]trjorder[tt] orders molecules according to the smallest distance",
87 "to atoms in a reference group",
88 "or on z-coordinate (with option [TT]-z[tt]).",
89 "With distance ordering, it will ask for a group of reference",
90 "atoms and a group of molecules. For each frame of the trajectory",
91 "the selected molecules will be reordered according to the shortest",
92 "distance between atom number [TT]-da[tt] in the molecule and all the",
93 "atoms in the reference group. The center of mass of the molecules can",
94 "be used instead of a reference atom by setting [TT]-da[tt] to 0.",
95 "All atoms in the trajectory are written",
96 "to the output trajectory.[PAR]",
97 "[TT]trjorder[tt] can be useful for e.g. analyzing the n waters closest to a",
99 "In that case the reference group would be the protein and the group",
100 "of molecules would consist of all the water atoms. When an index group",
101 "of the first n waters is made, the ordered trajectory can be used",
102 "with any Gromacs program to analyze the n closest waters.",
104 "If the output file is a [TT].pdb[tt] file, the distance to the reference target",
105 "will be stored in the B-factor field in order to color with e.g. Rasmol.",
107 "With option [TT]-nshell[tt] the number of molecules within a shell",
108 "of radius [TT]-r[tt] around the reference group are printed."
110 static int na = 3, ref_a = 1;
111 static real rcut = 0;
112 static gmx_bool bCOM = FALSE, bZ = FALSE;
114 { "-na", FALSE, etINT, {&na},
115 "Number of atoms in a molecule" },
116 { "-da", FALSE, etINT, {&ref_a},
117 "Atom used for the distance calculation, 0 is COM" },
118 { "-com", FALSE, etBOOL, {&bCOM},
119 "Use the distance to the center of mass of the reference group" },
120 { "-r", FALSE, etREAL, {&rcut},
121 "Cutoff used for the distance calculation when computing the number of molecules in a shell around e.g. a protein" },
122 { "-z", FALSE, etBOOL, {&bZ},
123 "Order molecules on z-coordinate" }
128 gmx_bool bNShell, bPDBout;
131 rvec *x, *xsol, xcom, dx;
135 real t, totmass, mass, rcut2 = 0, n2;
136 int natoms, nwat, ncut;
137 char **grpname, title[256];
138 int i, j, d, *isize, isize_ref = 0, isize_sol;
139 atom_id sa, sr, *swi, **index, *ind_ref = NULL, *ind_sol;
142 { efTRX, "-f", NULL, ffREAD },
143 { efTPS, NULL, NULL, ffREAD },
144 { efNDX, NULL, NULL, ffOPTRD },
145 { efTRO, "-o", "ordered", ffOPTWR },
146 { efXVG, "-nshell", "nshell", ffOPTWR }
148 #define NFILE asize(fnm)
150 parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_BE_NICE,
151 NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv);
153 read_tps_conf(ftp2fn(efTPS, NFILE, fnm), title, &top, &ePBC, &x, NULL, box, TRUE);
156 /* get index groups */
157 printf("Select %sa group of molecules to be ordered:\n",
158 bZ ? "" : "a group of reference atoms and ");
162 get_index(&top.atoms, ftp2fn_null(efNDX, NFILE, fnm), bZ ? 1 : 2,
163 isize, index, grpname);
167 isize_ref = isize[0];
168 isize_sol = isize[1];
174 isize_sol = isize[0];
178 natoms = read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &x, box);
179 if (natoms > top.atoms.nr)
181 gmx_fatal(FARGS, "Number of atoms in the run input file is larger than in the trjactory");
183 for (i = 0; (i < 2); i++)
185 for (j = 0; (j < isize[i]); j++)
187 if (index[i][j] > natoms)
189 gmx_fatal(FARGS, "An atom number in group %s is larger than the number of atoms in the trajectory");
194 if ((isize_sol % na) != 0)
196 gmx_fatal(FARGS, "Number of atoms in the molecule group (%d) is not a multiple of na (%d)",
203 gmx_fatal(FARGS, "The reference atom can not be larger than the number of atoms in a molecule");
209 for (i = 0; (i < natoms); i++)
216 bNShell = ((opt2bSet("-nshell", NFILE, fnm)) ||
217 (opt2parg_bSet("-r", asize(pa), pa)));
222 fp = xvgropen(opt2fn("-nshell", NFILE, fnm), "Number of molecules",
223 "Time (ps)", "N", oenv);
224 printf("Will compute the number of molecules within a radius of %g\n",
227 if (!bNShell || opt2bSet("-o", NFILE, fnm))
229 bPDBout = (fn2ftp(opt2fn("-o", NFILE, fnm)) == efPDB);
230 if (bPDBout && !top.atoms.pdbinfo)
232 fprintf(stderr, "Creating pdbfino records\n");
233 snew(top.atoms.pdbinfo, top.atoms.nr);
235 out = open_trx(opt2fn("-o", NFILE, fnm), "w");
237 gpbc = gmx_rmpbc_init(&top.idef, ePBC, natoms);
240 gmx_rmpbc(gpbc, natoms, box, x);
241 set_pbc(&pbc, ePBC, box);
245 /* Calculate the COM of all solvent molecules */
246 for (i = 0; i < nwat; i++)
250 for (j = 0; j < na; j++)
252 sa = ind_sol[i*na+j];
253 mass = top.atoms.atom[sa].m;
255 for (d = 0; d < DIM; d++)
257 xsol[i][d] += mass*x[sa][d];
260 svmul(1/totmass, xsol[i], xsol[i]);
265 /* Copy the reference atom of all solvent molecules */
266 for (i = 0; i < nwat; i++)
268 copy_rvec(x[ind_sol[i*na+ref_a]], xsol[i]);
274 for (i = 0; (i < nwat); i++)
278 order[i].d2 = xsol[i][ZZ];
285 for (i = 0; i < isize_ref; i++)
287 mass = top.atoms.atom[ind_ref[i]].m;
289 for (j = 0; j < DIM; j++)
291 xcom[j] += mass*x[ind_ref[i]][j];
294 svmul(1/totmass, xcom, xcom);
295 for (i = 0; (i < nwat); i++)
298 pbc_dx(&pbc, xcom, xsol[i], dx);
300 order[i].d2 = norm2(dx);
305 /* Set distance to first atom */
306 for (i = 0; (i < nwat); i++)
309 pbc_dx(&pbc, x[ind_ref[0]], xsol[i], dx);
311 order[i].d2 = norm2(dx);
313 for (j = 1; (j < isize_ref); j++)
316 for (i = 0; (i < nwat); i++)
319 pbc_dx(&pbc, x[sr], xsol[i], dx);
321 if (n2 < order[i].d2)
332 for (i = 0; (i < nwat); i++)
334 if (order[i].d2 <= rcut2)
339 fprintf(fp, "%10.3f %8d\n", t, ncut);
343 qsort(order, nwat, sizeof(*order), ocomp);
344 for (i = 0; (i < nwat); i++)
346 for (j = 0; (j < na); j++)
348 swi[ind_sol[na*i]+j] = order[i].i+j;
352 /* Store the distance as the B-factor */
355 for (i = 0; (i < nwat); i++)
357 for (j = 0; (j < na); j++)
359 top.atoms.pdbinfo[order[i].i+j].bfac = sqrt(order[i].d2);
363 write_trx(out, natoms, swi, &top.atoms, 0, t, box, x, NULL, NULL);
366 while (read_next_x(oenv, status, &t, x, box));
376 gmx_rmpbc_done(gpbc);