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39 #include "gromacs/commandline/pargs.h"
40 #include "gromacs/commandline/viewit.h"
41 #include "gromacs/fileio/confio.h"
42 #include "gromacs/fileio/trxio.h"
43 #include "gromacs/fileio/xvgr.h"
44 #include "gromacs/gmxana/gmx_ana.h"
45 #include "gromacs/math/do_fit.h"
46 #include "gromacs/topology/atoms.h"
47 #include "gromacs/topology/index.h"
48 #include "gromacs/topology/topology.h"
49 #include "gromacs/utility/arraysize.h"
50 #include "gromacs/utility/cstringutil.h"
51 #include "gromacs/utility/fatalerror.h"
52 #include "gromacs/utility/smalloc.h"
54 static real dointerp(int n, rvec x1[], rvec x2[], rvec xx[],
55 int I, int N, real first, real last)
58 double fac, fac0, fac1;
60 fac = first + (I*(last-first))/(N-1);
63 for (i = 0; (i < n); i++)
65 for (j = 0; (j < DIM); j++)
67 xx[i][j] = fac0*x1[i][j] + fac1*x2[i][j];
74 int gmx_morph(int argc, char *argv[])
76 const char *desc[] = {
77 "[THISMODULE] does a linear interpolation of conformations in order to",
78 "create intermediates. Of course these are completely unphysical, but",
79 "that you may try to justify yourself. Output is in the form of a ",
80 "generic trajectory. The number of intermediates can be controlled with",
81 "the [TT]-ninterm[tt] flag. The first and last flag correspond to the way of",
82 "interpolating: 0 corresponds to input structure 1 while",
83 "1 corresponds to input structure 2.",
84 "If you specify [TT]-first[tt] < 0 or [TT]-last[tt] > 1 extrapolation will be",
85 "on the path from input structure x[SUB]1[sub] to x[SUB]2[sub]. In general, the coordinates",
86 "of the intermediate x(i) out of N total intermediates correspond to:[PAR]",
87 "x(i) = x[SUB]1[sub] + (first+(i/(N-1))*(last-first))*(x[SUB]2[sub]-x[SUB]1[sub])[PAR]",
88 "Finally the RMSD with respect to both input structures can be computed",
89 "if explicitly selected ([TT]-or[tt] option). In that case, an index file may be",
90 "read to select the group from which the RMS is computed."
93 { efSTX, "-f1", "conf1", ffREAD },
94 { efSTX, "-f2", "conf2", ffREAD },
95 { efTRX, "-o", "interm", ffWRITE },
96 { efXVG, "-or", "rms-interm", ffOPTWR },
97 { efNDX, "-n", "index", ffOPTRD }
99 #define NFILE asize(fnm)
100 static int ninterm = 11;
101 static real first = 0.0;
102 static real last = 1.0;
103 static gmx_bool bFit = TRUE;
105 { "-ninterm", FALSE, etINT, {&ninterm},
106 "Number of intermediates" },
107 { "-first", FALSE, etREAL, {&first},
108 "Corresponds to first generated structure (0 is input x[SUB]1[sub], see above)" },
109 { "-last", FALSE, etREAL, {&last},
110 "Corresponds to last generated structure (1 is input x[SUB]2[sub], see above)" },
111 { "-fit", FALSE, etBOOL, {&bFit},
112 "Do a least squares fit of the second to the first structure before interpolating" }
114 const char *leg[] = { "Ref = 1\\Sst\\N conf", "Ref = 2\\Snd\\N conf" };
116 int i, isize, is_lsq, nat1, nat2;
118 int *index, *index_lsq, *index_all, *dummy;
121 real rms1, rms2, fac, *mass;
124 gmx_output_env_t *oenv;
126 if (!parse_common_args(&argc, argv, PCA_CAN_VIEW,
127 NFILE, fnm, asize(pa), pa, asize(desc), desc,
135 read_tps_conf(opt2fn("-f1", NFILE, fnm), top, nullptr, &x1, nullptr, box, FALSE);
136 nat1 = top->atoms.nr;
137 read_tps_conf(opt2fn("-f2", NFILE, fnm), top, nullptr, &x2, nullptr, box, FALSE);
138 nat2 = top->atoms.nr;
141 gmx_fatal(FARGS, "Number of atoms in first structure is %d, in second %d",
145 t_atoms &atoms = top->atoms;
148 snew(index_all, nat1);
149 for (i = 0; (i < nat1); i++)
156 printf("Select group for LSQ superposition:\n");
157 get_index(&atoms, opt2fn_null("-n", NFILE, fnm), 1, &is_lsq, &index_lsq,
159 reset_x(is_lsq, index_lsq, nat1, index_all, x1, mass);
160 reset_x(is_lsq, index_lsq, nat1, index_all, x2, mass);
161 do_fit(nat1, mass, x1, x2);
164 bRMS = opt2bSet("-or", NFILE, fnm);
167 fp = xvgropen(opt2fn("-or", NFILE, fnm), "RMSD", "Conf", "(nm)", oenv);
168 xvgr_legend(fp, asize(leg), leg, oenv);
169 printf("Select group for RMSD calculation:\n");
170 get_index(&atoms, opt2fn_null("-n", NFILE, fnm), 1, &isize, &index, &grpname);
171 printf("You selected group %s, containing %d atoms\n", grpname, isize);
172 rms1 = rmsdev_ind(isize, index, mass, x1, x2);
173 fprintf(stderr, "RMSD between input conformations is %g nm\n", rms1);
177 for (i = 0; (i < nat1); i++)
181 status = open_trx(ftp2fn(efTRX, NFILE, fnm), "w");
183 for (i = 0; (i < ninterm); i++)
185 fac = dointerp(nat1, x1, x2, xx, i, ninterm, first, last);
186 write_trx(status, nat1, dummy, &atoms, i, fac, box, xx, nullptr, nullptr);
189 rms1 = rmsdev_ind(isize, index, mass, x1, xx);
190 rms2 = rmsdev_ind(isize, index, mass, x2, xx);
191 fprintf(fp, "%10g %10g %10g\n", fac, rms1, rms2);
200 do_view(oenv, opt2fn("-or", NFILE, fnm), "-nxy");