2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
42 #include "gromacs/commandline/pargs.h"
43 #include "gromacs/fileio/pdbio.h"
44 #include "gromacs/fileio/tpxio.h"
45 #include "gromacs/fileio/trxio.h"
46 #include "gromacs/gmxana/eigio.h"
47 #include "gromacs/gmxana/gmx_ana.h"
48 #include "gromacs/legacyheaders/macros.h"
49 #include "gromacs/legacyheaders/txtdump.h"
50 #include "gromacs/legacyheaders/typedefs.h"
51 #include "gromacs/math/units.h"
52 #include "gromacs/math/vec.h"
53 #include "gromacs/random/random.h"
54 #include "gromacs/topology/index.h"
55 #include "gromacs/utility/fatalerror.h"
56 #include "gromacs/utility/futil.h"
57 #include "gromacs/utility/smalloc.h"
60 int gmx_nmens(int argc, char *argv[])
62 const char *desc[] = {
63 "[THISMODULE] generates an ensemble around an average structure",
64 "in a subspace that is defined by a set of normal modes (eigenvectors).",
65 "The eigenvectors are assumed to be mass-weighted.",
66 "The position along each eigenvector is randomly taken from a Gaussian",
67 "distribution with variance kT/eigenvalue.[PAR]",
68 "By default the starting eigenvector is set to 7, since the first six",
69 "normal modes are the translational and rotational degrees of freedom."
71 static int nstruct = 100, first = 7, last = -1, seed = -1;
72 static real temp = 300.0;
74 { "-temp", FALSE, etREAL, {&temp},
75 "Temperature in Kelvin" },
76 { "-seed", FALSE, etINT, {&seed},
77 "Random seed, -1 generates a seed from time and pid" },
78 { "-num", FALSE, etINT, {&nstruct},
79 "Number of structures to generate" },
80 { "-first", FALSE, etINT, {&first},
81 "First eigenvector to use (-1 is select)" },
82 { "-last", FALSE, etINT, {&last},
83 "Last eigenvector to use (-1 is till the last)" }
92 rvec *xtop, *xref, *xav, *xout1, *xout2;
93 gmx_bool bDMR, bDMA, bFit;
94 int nvec, *eignr = NULL;
97 real *eigval, totmass, *invsqrtm, t, disp;
99 char *grpname, title[STRLEN];
100 const char *indexfile;
102 int nout, *iout, noutvec, *outvec;
104 real rfac, invfr, rhalf, jr;
109 const unsigned long im = 0xffff;
110 const unsigned long ia = 1093;
111 const unsigned long ic = 18257;
115 { efTRN, "-v", "eigenvec", ffREAD },
116 { efXVG, "-e", "eigenval", ffREAD },
117 { efTPS, NULL, NULL, ffREAD },
118 { efNDX, NULL, NULL, ffOPTRD },
119 { efTRO, "-o", "ensemble", ffWRITE }
121 #define NFILE asize(fnm)
123 if (!parse_common_args(&argc, argv, 0,
124 NFILE, fnm, NPA, pa, asize(desc), desc, 0, NULL, &oenv))
129 indexfile = ftp2fn_null(efNDX, NFILE, fnm);
131 read_eigenvectors(opt2fn("-v", NFILE, fnm), &natoms, &bFit,
132 &xref, &bDMR, &xav, &bDMA, &nvec, &eignr, &eigvec, &eigval);
134 read_tps_conf(ftp2fn(efTPS, NFILE, fnm), title, &top, &ePBC, &xtop, NULL, box, bDMA);
137 printf("\nSelect an index group of %d elements that corresponds to the eigenvectors\n", natoms);
138 get_index(atoms, indexfile, 1, &i, &index, &grpname);
141 gmx_fatal(FARGS, "you selected a group with %d elements instead of %d",
146 snew(invsqrtm, natoms);
149 for (i = 0; (i < natoms); i++)
151 invsqrtm[i] = gmx_invsqrt(atoms->atom[index[i]].m);
156 for (i = 0; (i < natoms); i++)
168 /* make an index from first to last */
171 for (i = 0; i < nout; i++)
178 printf("Select eigenvectors for output, end your selection with 0\n");
184 srenew(iout, nout+1);
185 if (1 != scanf("%d", &iout[nout]))
187 gmx_fatal(FARGS, "Error reading user input");
191 while (iout[nout] >= 0);
195 /* make an index of the eigenvectors which are present */
198 for (i = 0; i < nout; i++)
201 while ((j < nvec) && (eignr[j] != iout[i]))
205 if ((j < nvec) && (eignr[j] == iout[i]))
208 iout[noutvec] = iout[i];
213 fprintf(stderr, "%d eigenvectors selected for output\n", noutvec);
217 seed = (int)gmx_rng_make_seed();
218 rng = gmx_rng_init(seed);
222 rng = gmx_rng_init(seed);
224 fprintf(stderr, "Using seed %d and a temperature of %g K\n", seed, temp);
227 snew(xout2, atoms->nr);
228 out = open_trx(ftp2fn(efTRO, NFILE, fnm), "w");
229 jran = (unsigned long)((real)im*gmx_rng_uniform_real(rng));
230 gmx_rng_destroy(rng);
231 for (s = 0; s < nstruct; s++)
233 for (i = 0; i < natoms; i++)
235 copy_rvec(xav[i], xout1[i]);
237 for (j = 0; j < noutvec; j++)
240 /* (r-0.5) n times: var_n = n * var_1 = n/12
241 n=4: var_n = 1/3, so multiply with 3 */
243 rfac = sqrt(3.0 * BOLTZ*temp/eigval[iout[j]]);
245 rfac = rfac/(real)im;
247 jran = (jran*ia+ic) & im;
249 jran = (jran*ia+ic) & im;
251 jran = (jran*ia+ic) & im;
253 jran = (jran*ia+ic) & im;
255 disp = rfac * jr - rhalf;
257 for (i = 0; i < natoms; i++)
259 for (d = 0; d < DIM; d++)
261 xout1[i][d] += disp*eigvec[v][i][d]*invsqrtm[i];
265 for (i = 0; i < natoms; i++)
267 copy_rvec(xout1[i], xout2[index[i]]);
270 write_trx(out, natoms, index, atoms, 0, t, box, xout2, NULL, NULL);
271 fprintf(stderr, "\rGenerated %d structures", s+1);
273 fprintf(stderr, "\n");