fast_forward.interaction_finalising module

Manage interaction blocks that have and haven’t been commented in an input itp file

fast_forward.interaction_finalising.finalise_interaction_types(block_interactions, fitted_interactions)

Combine two keysets of interactions, merges them, and returns the combined list with a priority ordering to make sure bonds are written first into file

Parameters:

• block_interactions (dict) – keys of interactions from a block

• fitted_interactions (dict) – keys of interactions which have been fitted

Returns:

sorted_list – interaction names sorted with priority to key interaction types

Return type:

list

fast_forward.interaction_finalising.interaction_finalising(block, fitted_interactions)

Function to write fitted interactions into a block. Ensures that interactions that haven’t otherwise been analysed (e.g. a fragment already parameterised elsewhere) are not overwritten.

Parameters:

• block (Block) – Input block analysed. Modified in place.

• fitted_interactions (dict) – see fast_forward.interaction_fit.InteractionFitter.interactions_dict Dictionary of fitted interactions to be assigned into the block