fprintf(out, "\n");
}
+
int gmx_gyrate(int argc, char *argv[])
{
const char *desc[] = {
"[THISMODULE] computes the radius of gyration of a molecule",
"and the radii of gyration about the [IT]x[it]-, [IT]y[it]- and [IT]z[it]-axes,",
"as a function of time. The atoms are explicitly mass weighted.[PAR]",
+ "The axis components corresponds to the mass-weighted root-mean-square",
+ "of the radii components orthogonal to each axis, for example:[PAR]",
+ "Rg(x) = sqrt((sum_i m_i (R_i(y)^2 + R_i(z)^2))/(sum_i m_i)).[PAR]",
"With the [TT]-nmol[tt] option the radius of gyration will be calculated",
"for multiple molecules by splitting the analysis group in equally",
"sized parts.[PAR]",
atom_id *index;
output_env_t oenv;
gmx_rmpbc_t gpbc = NULL;
- const char *leg[] = { "Rg", "RgX", "RgY", "RgZ" };
+ const char *leg[] = { "Rg", "Rg\\sX\\N", "Rg\\sY\\N", "Rg\\sZ\\N" };
const char *legI[] = { "Itot", "I1", "I2", "I3" };
#define NLEG asize(leg)
t_filenm fnm[] = {
if (bQ)
{
out = xvgropen(ftp2fn(efXVG, NFILE, fnm),
- "Radius of Charge", "Time (ps)", "Rg (nm)", oenv);
+ "Radius of Charge (total and around axes)", "Time (ps)", "Rg (nm)", oenv);
}
else if (bMOI)
{
out = xvgropen(ftp2fn(efXVG, NFILE, fnm),
- "Moments of inertia", "Time (ps)", "I (a.m.u. nm\\S2\\N)", oenv);
+ "Moments of inertia (total and around axes)", "Time (ps)", "I (a.m.u. nm\\S2\\N)", oenv);
}
else
{
out = xvgropen(ftp2fn(efXVG, NFILE, fnm),
- "Radius of gyration", "Time (ps)", "Rg (nm)", oenv);
+ "Radius of gyration (total and around axes)", "Time (ps)", "Rg (nm)", oenv);
}
if (bMOI)
{