{ "-pbc", FALSE, etBOOL, {&bPBC},
"Apply corrections for periodic boundary conditions" }
};
- FILE *out;
+ FILE *out = NULL; /* initialization makes all compilers happy */
t_trxstatus *status;
t_trxstatus *trjout;
t_topology top;
fprintf(stderr, "\nWARNING: eigenvalue sum deviates from the trace of the covariance matrix\n");
}
- fprintf(stderr, "\nWriting eigenvalues to %s\n", eigvalfile);
-
- sprintf(str, "(%snm\\S2\\N)", bM ? "u " : "");
- out = xvgropen(eigvalfile,
- "Eigenvalues of the covariance matrix",
- "Eigenvector index", str, oenv);
- for (i = 0; (i < end); i++)
- {
- fprintf (out, "%10d %g\n", (int)i+1, eigenvalues[ndim-1-i]);
- }
- ffclose(out);
-
+ /* Set 'end', the maximum eigenvector and -value index used for output */
if (end == -1)
{
if (nframes-1 < ndim)
end = ndim;
}
}
+
+ fprintf(stderr, "\nWriting eigenvalues to %s\n", eigvalfile);
+
+ sprintf(str, "(%snm\\S2\\N)", bM ? "u " : "");
+ out = xvgropen(eigvalfile,
+ "Eigenvalues of the covariance matrix",
+ "Eigenvector index", str, oenv);
+ for (i = 0; (i < end); i++)
+ {
+ fprintf (out, "%10d %g\n", (int)i+1, eigenvalues[ndim-1-i]);
+ }
+ ffclose(out);
+
if (bFit)
{
/* misuse lambda: 0/1 mass weighted analysis no/yes */