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42 #include "gromacs/legacyheaders/typedefs.h"
43 #include "gromacs/utility/smalloc.h"
44 #include "gromacs/legacyheaders/macros.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/fileio/xvgr.h"
47 #include "gromacs/legacyheaders/viewit.h"
48 #include "gromacs/math/units.h"
49 #include "gromacs/utility/futil.h"
50 #include "gromacs/commandline/pargs.h"
55 static void plot_rama(FILE *out, t_xrama *xr)
60 for (i = 0; (i < xr->npp); i++)
62 phi = xr->dih[xr->pp[i].iphi].ang*RAD2DEG;
63 psi = xr->dih[xr->pp[i].ipsi].ang*RAD2DEG;
64 fprintf(out, "%g %g %s\n", phi, psi, xr->pp[i].label);
68 int gmx_rama(int argc, char *argv[])
70 const char *desc[] = {
71 "[THISMODULE] selects the [GRK]phi[grk]/[GRK]psi[grk] dihedral combinations from your topology file",
72 "and computes these as a function of time.",
73 "Using simple Unix tools such as [IT]grep[it] you can select out",
82 { efTRX, "-f", NULL, ffREAD },
83 { efTPX, NULL, NULL, ffREAD },
84 { efXVG, NULL, "rama", ffWRITE }
86 #define NFILE asize(fnm)
88 if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME,
89 NFILE, fnm, 0, NULL, asize(desc), desc, 0, NULL, &oenv))
96 init_rama(oenv, ftp2fn(efTRX, NFILE, fnm), ftp2fn(efTPX, NFILE, fnm), xr, 3);
98 out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Ramachandran Plot", "Phi", "Psi", oenv);
99 xvgr_line_props(out, 0, elNone, ecFrank, oenv);
100 xvgr_view(out, 0.2, 0.2, 0.8, 0.8, oenv);
101 xvgr_world(out, -180, -180, 180, 180, oenv);
102 if (output_env_get_print_xvgr_codes(oenv))
104 fprintf(out, "@ xaxis tick on\n@ xaxis tick major 60\n@ xaxis tick minor 30\n");
105 fprintf(out, "@ yaxis tick on\n@ yaxis tick major 60\n@ yaxis tick minor 30\n");
106 fprintf(out, "@ s0 symbol 2\n@ s0 symbol size 0.4\n@ s0 symbol fill 1\n");
114 while (new_data(xr));
115 fprintf(stderr, "\n");
118 do_view(oenv, ftp2fn(efXVG, NFILE, fnm), NULL);