pyqmmm.md.quickcsa

Performs charge shift analysis (CSA) form TeraChem output.

Functions

charge_diff(cutoff)	Calculate the difference in the charges for the apo and holo residue lists.
clean_dir()	Searches the current directory for files, prints missing file alerts.
collect_charges(type)	Collect the charges from the charge.xls file.
file_mover(file_system_exists, pdb_name)	Check the current directory for the five required files and move them.
get_mask_res(type)	Create a list of the residues that should belong to the holo/apo regions.
get_res_diff()	Calculate the charge difference for the apo and holo residue list files.
mask_maker(mask, pdb_name, type)	Create the apo and holo masks from the original PDB file.
quick_csa()	The central handler funtion for the Quick CSA program.
quick_csa_intro()	Introduces the user to Quick CSA and provides information on how it is run.