fp = xvgropen(fn, "Rotation angles and energy", "Time (ps)", "angles (degrees) and energies (kJ/mol)", oenv);
fprintf(fp, "# Output of enforced rotation data is written in intervals of %d time step%s.\n#\n", rot->nstrout, rot->nstrout > 1 ? "s" : "");
fprintf(fp, "# The scalar tau is the torque (kJ/mol) in the direction of the rotation vector v.\n");
- fprintf(fp, "# To obtain the vectorial torque, multiply tau with the group's rot_vec.\n");
+ fprintf(fp, "# To obtain the vectorial torque, multiply tau with the group's rot-vec.\n");
fprintf(fp, "# For flexible groups, tau(t,n) from all slabs n have been summed in a single value tau(t) here.\n");
fprintf(fp, "# The torques tau(t,n) are found in the rottorque.log (-rt) output file\n");
fprintf(fp, "#\n");
fprintf(fp, "# ROTATION GROUP %d, potential type '%s':\n", g, erotg_names[rotg->eType]);
- fprintf(fp, "# rot_massw%d %s\n", g, yesno_names[rotg->bMassW]);
- fprintf(fp, "# rot_vec%d %12.5e %12.5e %12.5e\n", g, rotg->vec[XX], rotg->vec[YY], rotg->vec[ZZ]);
- fprintf(fp, "# rot_rate%d %12.5e degrees/ps\n", g, rotg->rate);
- fprintf(fp, "# rot_k%d %12.5e kJ/(mol*nm^2)\n", g, rotg->k);
+ fprintf(fp, "# rot-massw%d %s\n", g, yesno_names[rotg->bMassW]);
+ fprintf(fp, "# rot-vec%d %12.5e %12.5e %12.5e\n", g, rotg->vec[XX], rotg->vec[YY], rotg->vec[ZZ]);
+ fprintf(fp, "# rot-rate%d %12.5e degrees/ps\n", g, rotg->rate);
+ fprintf(fp, "# rot-k%d %12.5e kJ/(mol*nm^2)\n", g, rotg->k);
if (rotg->eType == erotgISO || rotg->eType == erotgPM || rotg->eType == erotgRM || rotg->eType == erotgRM2)
{
- fprintf(fp, "# rot_pivot%d %12.5e %12.5e %12.5e nm\n", g, rotg->pivot[XX], rotg->pivot[YY], rotg->pivot[ZZ]);
+ fprintf(fp, "# rot-pivot%d %12.5e %12.5e %12.5e nm\n", g, rotg->pivot[XX], rotg->pivot[YY], rotg->pivot[ZZ]);
}
if (bFlex)
{
- fprintf(fp, "# rot_slab_distance%d %f nm\n", g, rotg->slab_dist);
- fprintf(fp, "# rot_min_gaussian%d %12.5e\n", g, rotg->min_gaussian);
+ fprintf(fp, "# rot-slab-distance%d %f nm\n", g, rotg->slab_dist);
+ fprintf(fp, "# rot-min-gaussian%d %12.5e\n", g, rotg->min_gaussian);
}
/* Output the centers of the rotation groups for the pivot-free potentials */
if ( (rotg->eType == erotgRM2) || (rotg->eType == erotgFLEX2) || (rotg->eType == erotgFLEX2T) )
{
- fprintf(fp, "# rot_eps%d %12.5e nm^2\n", g, rotg->eps);
+ fprintf(fp, "# rot-eps%d %12.5e nm^2\n", g, rotg->eps);
}
if (erotgFitPOT == rotg->eFittype)
{
fprintf(fp, "# Rotation group %d (%s), slab distance %f nm.\n", g, erotg_names[rotg->eType], rotg->slab_dist);
fprintf(fp, "# The scalar tau is the torque (kJ/mol) in the direction of the rotation vector.\n");
fprintf(fp, "# To obtain the vectorial torque, multiply tau with\n");
- fprintf(fp, "# rot_vec%d %10.3e %10.3e %10.3e\n", g, rotg->vec[XX], rotg->vec[YY], rotg->vec[ZZ]);
+ fprintf(fp, "# rot-vec%d %10.3e %10.3e %10.3e\n", g, rotg->vec[XX], rotg->vec[YY], rotg->vec[ZZ]);
fprintf(fp, "#\n");
}
}