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
47 #include "gmx_fatal.h"
50 static real dointerp(int n, rvec x1[], rvec x2[], rvec xx[],
51 int I, int N, real first, real last)
54 double fac, fac0, fac1;
56 fac = first + (I*(last-first))/(N-1);
59 for (i = 0; (i < n); i++)
61 for (j = 0; (j < DIM); j++)
63 xx[i][j] = fac0*x1[i][j] + fac1*x2[i][j];
70 int gmx_morph(int argc, char *argv[])
72 const char *desc[] = {
73 "[TT]g_morph[tt] does a linear interpolation of conformations in order to",
74 "create intermediates. Of course these are completely unphysical, but",
75 "that you may try to justify yourself. Output is in the form of a ",
76 "generic trajectory. The number of intermediates can be controlled with",
77 "the [TT]-ninterm[tt] flag. The first and last flag correspond to the way of",
78 "interpolating: 0 corresponds to input structure 1 while",
79 "1 corresponds to input structure 2.",
80 "If you specify [TT]-first[tt] < 0 or [TT]-last[tt] > 1 extrapolation will be",
81 "on the path from input structure x[SUB]1[sub] to x[SUB]2[sub]. In general, the coordinates",
82 "of the intermediate x(i) out of N total intermediates correspond to:[PAR]",
83 "x(i) = x[SUB]1[sub] + (first+(i/(N-1))*(last-first))*(x[SUB]2[sub]-x[SUB]1[sub])[PAR]",
84 "Finally the RMSD with respect to both input structures can be computed",
85 "if explicitly selected ([TT]-or[tt] option). In that case, an index file may be",
86 "read to select the group from which the RMS is computed."
89 { efSTX, "-f1", "conf1", ffREAD },
90 { efSTX, "-f2", "conf2", ffREAD },
91 { efTRX, "-o", "interm", ffWRITE },
92 { efXVG, "-or", "rms-interm", ffOPTWR },
93 { efNDX, "-n", "index", ffOPTRD }
95 #define NFILE asize(fnm)
96 static int ninterm = 11;
97 static real first = 0.0;
98 static real last = 1.0;
99 static gmx_bool bFit = TRUE;
101 { "-ninterm", FALSE, etINT, {&ninterm},
102 "Number of intermediates" },
103 { "-first", FALSE, etREAL, {&first},
104 "Corresponds to first generated structure (0 is input x[SUB]1[sub], see above)" },
105 { "-last", FALSE, etREAL, {&last},
106 "Corresponds to last generated structure (1 is input x[SUB]2[sub], see above)" },
107 { "-fit", FALSE, etBOOL, {&bFit},
108 "Do a least squares fit of the second to the first structure before interpolating" }
110 const char *leg[] = { "Ref = 1\\Sst\\N conf", "Ref = 2\\Snd\\N conf" };
112 int i, isize, is_lsq, nat1, nat2;
114 atom_id *index, *index_lsq, *index_all, *dummy;
116 rvec *x1, *x2, *xx, *v;
118 real rms1, rms2, fac, *mass;
119 char title[STRLEN], *grpname;
123 parse_common_args(&argc, argv, PCA_CAN_VIEW,
124 NFILE, fnm, asize(pa), pa, asize(desc), desc,
126 get_stx_coordnum (opt2fn("-f1", NFILE, fnm), &nat1);
127 get_stx_coordnum (opt2fn("-f2", NFILE, fnm), &nat2);
130 gmx_fatal(FARGS, "Number of atoms in first structure is %d, in second %d",
134 init_t_atoms(&atoms, nat1, TRUE);
140 read_stx_conf(opt2fn("-f1", NFILE, fnm), title, &atoms, x1, v, NULL, box);
141 read_stx_conf(opt2fn("-f2", NFILE, fnm), title, &atoms, x2, v, NULL, box);
144 snew(index_all, nat1);
145 for (i = 0; (i < nat1); i++)
152 printf("Select group for LSQ superposition:\n");
153 get_index(&atoms, opt2fn_null("-n", NFILE, fnm), 1, &is_lsq, &index_lsq,
155 reset_x(is_lsq, index_lsq, nat1, index_all, x1, mass);
156 reset_x(is_lsq, index_lsq, nat1, index_all, x2, mass);
157 do_fit(nat1, mass, x1, x2);
160 bRMS = opt2bSet("-or", NFILE, fnm);
163 fp = xvgropen(opt2fn("-or", NFILE, fnm), "RMSD", "Conf", "(nm)", oenv);
164 xvgr_legend(fp, asize(leg), leg, oenv);
165 printf("Select group for RMSD calculation:\n");
166 get_index(&atoms, opt2fn_null("-n", NFILE, fnm), 1, &isize, &index, &grpname);
167 printf("You selected group %s, containing %d atoms\n", grpname, isize);
168 rms1 = rmsdev_ind(isize, index, mass, x1, x2);
169 fprintf(stderr, "RMSD between input conformations is %g nm\n", rms1);
173 for (i = 0; (i < nat1); i++)
177 status = open_trx(ftp2fn(efTRX, NFILE, fnm), "w");
179 for (i = 0; (i < ninterm); i++)
181 fac = dointerp(nat1, x1, x2, xx, i, ninterm, first, last);
182 write_trx(status, nat1, dummy, &atoms, i, fac, box, xx, NULL, NULL);
185 rms1 = rmsdev_ind(isize, index, mass, x1, xx);
186 rms2 = rmsdev_ind(isize, index, mass, x2, xx);
187 fprintf(fp, "%10g %10g %10g\n", fac, rms1, rms2);
196 do_view(oenv, opt2fn("-or", NFILE, fnm), "-nxy");