Tools for postprocessing¶
Tools are available for postprocessing the dataframes.
Constants and auxiliary functions¶
Scientific constants¶
Common scientific constants based on scipy.constants are provided for
using across alchemlyb.
- alchemlyb.postprocessors.units.kJ2kcal = 0.2390057361376673¶
conversion factor from kJ to kcal, based on
scipy.constants.calorie
- alchemlyb.postprocessors.units.R_kJmol = 0.008314462618¶
Gas constant \(R\) in kJ/(mol K), based on
scipy.constants.R
Unit Conversion¶
For all of the input and output dataframes (such as u_nk, dHdl,
Estimator.delta_f_, Estimator.d_delta_f_), the metadata
is stored as
pandas.DataFrame.attrs. The unit of the data could be converted to
\(kT\), \(kJ/mol\) or \(kcal/mol\) via the
to_kT(),
to_kJmol(),
to_kcalmol(). A dispatch table
(get_unit_converter()) is also to
provide the relevant converter.
>>> from alchemlyb.postprocessors.units import get_unit_converter
>>> get_unit_converter('kT')
<function to_kT>
>>> get_unit_converter('kJ/mol')
<function to_kJmol>
>>> get_unit_converter('kcal/mol')
<function to_kcalmol>
Unit Conversion Functions¶
Unit conversion and constants |