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51 #include "gromacs/fileio/futil.h"
52 #include "gromacs/commandline/pargs.h"
58 static void plot_rama(FILE *out, t_xrama *xr)
63 for (i = 0; (i < xr->npp); i++)
65 phi = xr->dih[xr->pp[i].iphi].ang*RAD2DEG;
66 psi = xr->dih[xr->pp[i].ipsi].ang*RAD2DEG;
67 fprintf(out, "%g %g %s\n", phi, psi, xr->pp[i].label);
71 int gmx_rama(int argc, char *argv[])
73 const char *desc[] = {
74 "[THISMODULE] selects the [GRK]phi[grk]/[GRK]psi[grk] dihedral combinations from your topology file",
75 "and computes these as a function of time.",
76 "Using simple Unix tools such as [IT]grep[it] you can select out",
85 { efTRX, "-f", NULL, ffREAD },
86 { efTPX, NULL, NULL, ffREAD },
87 { efXVG, NULL, "rama", ffWRITE }
89 #define NFILE asize(fnm)
91 if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME | PCA_BE_NICE,
92 NFILE, fnm, 0, NULL, asize(desc), desc, 0, NULL, &oenv))
99 init_rama(oenv, ftp2fn(efTRX, NFILE, fnm), ftp2fn(efTPX, NFILE, fnm), xr, 3);
101 out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Ramachandran Plot", "Phi", "Psi", oenv);
102 xvgr_line_props(out, 0, elNone, ecFrank, oenv);
103 xvgr_view(out, 0.2, 0.2, 0.8, 0.8, oenv);
104 xvgr_world(out, -180, -180, 180, 180, oenv);
105 fprintf(out, "@ xaxis tick on\n@ xaxis tick major 60\n@ xaxis tick minor 30\n");
106 fprintf(out, "@ yaxis tick on\n@ yaxis tick major 60\n@ yaxis tick minor 30\n");
107 fprintf(out, "@ s0 symbol 2\n@ s0 symbol size 0.4\n@ s0 symbol fill 1\n");
115 while (new_data(xr));
116 fprintf(stderr, "\n");
119 do_view(oenv, ftp2fn(efXVG, NFILE, fnm), NULL);