alchemlyb.parsing.amber

Parsers for extracting alchemical data from Amber output files.

Most of the file parsing parts are inherited from alchemical-analysis.

Functions

any_none(sequence)	Check if any element of a sequence is None.
convert_to_pandas(file_datum)	Convert the data structure from numpy to pandas format
extract_dHdl(outfile, T)	Return gradients dH/dl from Amber TI outputfile.
extract_u_nk(outfile, T)	Return reduced potentials u_nk from Amber outputfile.
file_validation(outfile)	validate the energy output file

Classes

FEData()	A simple struct container to collect data from individual files.
SectionParser(filename)	A simple parser to extract data values from sections.