Writing energies of hybrid angle styles separately

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1

Good day,

I have an input file that uses the angle_hybrid command to define 2 different types of angle potentials (harmonic and a modified angle potential). I store the energy of the modified potential in a new variable apart from eangle. I’d like to use the thermo command to print the total energy for each angle potential separately.

Is this possible with a custom Thermo::compute_XXXXX function?

So far I’ve tried to use a command like the following but it only seems to point to the first of the two angle hybrid styles.

double tmp = force->angle->stacking_energy;

Thank you,

2

There would need to be a compute angle, similar
to compute pair (which can get at energies in sub-styles
of pair hybrid). However, your own angle style would
need to store its energy in the standard location (angle->energy),
for it to work.

Steve