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41 #include "gromacs/legacyheaders/macros.h"
42 #include "gromacs/fileio/confio.h"
43 #include "gromacs/legacyheaders/viewit.h"
44 #include "gromacs/topology/index.h"
46 #include "gromacs/fileio/trxio.h"
48 #include "gromacs/commandline/pargs.h"
49 #include "gromacs/fileio/xvgr.h"
50 #include "gromacs/math/do_fit.h"
51 #include "gromacs/topology/atoms.h"
52 #include "gromacs/utility/fatalerror.h"
53 #include "gromacs/utility/smalloc.h"
55 static real dointerp(int n, rvec x1[], rvec x2[], rvec xx[],
56 int I, int N, real first, real last)
59 double fac, fac0, fac1;
61 fac = first + (I*(last-first))/(N-1);
64 for (i = 0; (i < n); i++)
66 for (j = 0; (j < DIM); j++)
68 xx[i][j] = fac0*x1[i][j] + fac1*x2[i][j];
75 int gmx_morph(int argc, char *argv[])
77 const char *desc[] = {
78 "[THISMODULE] does a linear interpolation of conformations in order to",
79 "create intermediates. Of course these are completely unphysical, but",
80 "that you may try to justify yourself. Output is in the form of a ",
81 "generic trajectory. The number of intermediates can be controlled with",
82 "the [TT]-ninterm[tt] flag. The first and last flag correspond to the way of",
83 "interpolating: 0 corresponds to input structure 1 while",
84 "1 corresponds to input structure 2.",
85 "If you specify [TT]-first[tt] < 0 or [TT]-last[tt] > 1 extrapolation will be",
86 "on the path from input structure x[SUB]1[sub] to x[SUB]2[sub]. In general, the coordinates",
87 "of the intermediate x(i) out of N total intermediates correspond to:[PAR]",
88 "x(i) = x[SUB]1[sub] + (first+(i/(N-1))*(last-first))*(x[SUB]2[sub]-x[SUB]1[sub])[PAR]",
89 "Finally the RMSD with respect to both input structures can be computed",
90 "if explicitly selected ([TT]-or[tt] option). In that case, an index file may be",
91 "read to select the group from which the RMS is computed."
94 { efSTX, "-f1", "conf1", ffREAD },
95 { efSTX, "-f2", "conf2", ffREAD },
96 { efTRX, "-o", "interm", ffWRITE },
97 { efXVG, "-or", "rms-interm", ffOPTWR },
98 { efNDX, "-n", "index", ffOPTRD }
100 #define NFILE asize(fnm)
101 static int ninterm = 11;
102 static real first = 0.0;
103 static real last = 1.0;
104 static gmx_bool bFit = TRUE;
106 { "-ninterm", FALSE, etINT, {&ninterm},
107 "Number of intermediates" },
108 { "-first", FALSE, etREAL, {&first},
109 "Corresponds to first generated structure (0 is input x[SUB]1[sub], see above)" },
110 { "-last", FALSE, etREAL, {&last},
111 "Corresponds to last generated structure (1 is input x[SUB]2[sub], see above)" },
112 { "-fit", FALSE, etBOOL, {&bFit},
113 "Do a least squares fit of the second to the first structure before interpolating" }
115 const char *leg[] = { "Ref = 1\\Sst\\N conf", "Ref = 2\\Snd\\N conf" };
117 int i, isize, is_lsq, nat1, nat2;
119 atom_id *index, *index_lsq, *index_all, *dummy;
121 rvec *x1, *x2, *xx, *v;
123 real rms1, rms2, fac, *mass;
124 char title[STRLEN], *grpname;
128 if (!parse_common_args(&argc, argv, PCA_CAN_VIEW,
129 NFILE, fnm, asize(pa), pa, asize(desc), desc,
134 get_stx_coordnum (opt2fn("-f1", NFILE, fnm), &nat1);
135 get_stx_coordnum (opt2fn("-f2", NFILE, fnm), &nat2);
138 gmx_fatal(FARGS, "Number of atoms in first structure is %d, in second %d",
142 init_t_atoms(&atoms, nat1, TRUE);
148 read_stx_conf(opt2fn("-f1", NFILE, fnm), title, &atoms, x1, v, NULL, box);
149 read_stx_conf(opt2fn("-f2", NFILE, fnm), title, &atoms, x2, v, NULL, box);
152 snew(index_all, nat1);
153 for (i = 0; (i < nat1); i++)
160 printf("Select group for LSQ superposition:\n");
161 get_index(&atoms, opt2fn_null("-n", NFILE, fnm), 1, &is_lsq, &index_lsq,
163 reset_x(is_lsq, index_lsq, nat1, index_all, x1, mass);
164 reset_x(is_lsq, index_lsq, nat1, index_all, x2, mass);
165 do_fit(nat1, mass, x1, x2);
168 bRMS = opt2bSet("-or", NFILE, fnm);
171 fp = xvgropen(opt2fn("-or", NFILE, fnm), "RMSD", "Conf", "(nm)", oenv);
172 xvgr_legend(fp, asize(leg), leg, oenv);
173 printf("Select group for RMSD calculation:\n");
174 get_index(&atoms, opt2fn_null("-n", NFILE, fnm), 1, &isize, &index, &grpname);
175 printf("You selected group %s, containing %d atoms\n", grpname, isize);
176 rms1 = rmsdev_ind(isize, index, mass, x1, x2);
177 fprintf(stderr, "RMSD between input conformations is %g nm\n", rms1);
181 for (i = 0; (i < nat1); i++)
185 status = open_trx(ftp2fn(efTRX, NFILE, fnm), "w");
187 for (i = 0; (i < ninterm); i++)
189 fac = dointerp(nat1, x1, x2, xx, i, ninterm, first, last);
190 write_trx(status, nat1, dummy, &atoms, i, fac, box, xx, NULL, NULL);
193 rms1 = rmsdev_ind(isize, index, mass, x1, xx);
194 rms2 = rmsdev_ind(isize, index, mass, x2, xx);
195 fprintf(fp, "%10g %10g %10g\n", fac, rms1, rms2);
204 do_view(oenv, opt2fn("-or", NFILE, fnm), "-nxy");