ezff.ffio - Methods to read/write forcefield files

This module provide methods to handle reading and writing forcefields

ffio.generate_forcefield(template_string, parameters, FFtype=None, outfile=None, MD='GULP')

Generate a new forcefield from the template by replacing variables with numerical values

Parameters:

• template_string (str) – Text of the forcefield template
• parameters (dict) – Numerical value of all decision variables in the form of variable:value pairs
• FFtype (string) – Type of forcefield being optimized. (e.g. reaxff, sw, lj, etc.)
• outfile (string) – Optional filename to write out the forcefield
• MD (string) – MD Engine used for parameterization

ffio.read_forcefield_template(template_filename)

Read-in the forcefield template. The template is constructed from a functional forcefield file by replacing all optimizable numerical values with variable names enclosed within dual angled brackets << and >>.

Parameters:template_filename (str) – Name of the forcefield template file to be read-in

ffio.read_variable_bounds(filename, verbose=False)

Read permissible lower and upper bounds for decision variables used in forcefields optimization

Parameters:

• filename (str) – Name of text file listing bounds for each decision variable that must be optimized
• verbose (bool) – Print all variables read-in