pyqmmm.md.bfactor_adder

Module Contents

Functions

get_filenames()	Identify the only .csv and .pdb files in the current directory.
process_and_write_pdb(csv_file, pdb_file)	Update the b-factors in a pdb file and write to a new file using data from a .csv file.
add_bfactor()	Main function to execute the script.

pyqmmm.md.bfactor_adder.get_filenames()

Identify the only .csv and .pdb files in the current directory.

Returns:

The names of the identified .csv and .pdb files.

Return type:

tuple

pyqmmm.md.bfactor_adder.process_and_write_pdb(csv_file, pdb_file)

Update the b-factors in a pdb file and write to a new file using data from a .csv file.

Parameters:

• csv_file (str) – The name of the .csv file to read b-factor data from.

• pdb_file (str) – The name of the .pdb file to update.

pyqmmm.md.bfactor_adder.add_bfactor()

Main function to execute the script.