In the partial heat capacity function (the standalone non-bootstrapping version https://github.com/shirtsgroup/cg_openmm/blob/master/cg_openmm/thermo/calc.py#L407), the uncertainties in the partial heat capacities still need to be implemented. For now, we just get all the uncertainties from bootstrapping.
For the full Cv calculation, we got the standard deviations in Cv(T) from the mbar.computeExpectations function. For the partial Cv calculation, we are manually computing the expectations using the mbar weights and energies.
In the partial heat capacity function (the standalone non-bootstrapping version https://github.com/shirtsgroup/cg_openmm/blob/master/cg_openmm/thermo/calc.py#L407), the uncertainties in the partial heat capacities still need to be implemented. For now, we just get all the uncertainties from bootstrapping.
For the full Cv calculation, we got the standard deviations in Cv(T) from the mbar.computeExpectations function. For the partial Cv calculation, we are manually computing the expectations using the mbar weights and energies.