ezff.ffio - Methods to read/write forcefield files¶
This module provide methods to handle reading and writing forcefields
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ffio.
generate_forcefield
(template_string, parameters, FFtype=None, outfile=None, MD='GULP')[source]¶ 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
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ffio.
read_forcefield_template
(template_filename)[source]¶ 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
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ffio.
read_variable_bounds
(filename, verbose=False)[source]¶ 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