Some MT-REXEE functionalities introduced by PR #57 / #58 can probably be simplified or moved to better places. Below are a few scenarios in which we should probably consider making some changes:
Functions like perform_shift_1D, perform_shift_2D. and perform_shift_3D in coordinate_swap.py are similar to each and can be combined.
Functions like read_top in coordinate_swwap.py should be probably moved to gmx_parser.
Functions like compute_angle should probably be converted to internal functions.
Note that it might be better to make these changes after we finish developing unit tests for MT-REXEE functionalities, i.e., after we close PR #59.
Some MT-REXEE functionalities introduced by PR #57 / #58 can probably be simplified or moved to better places. Below are a few scenarios in which we should probably consider making some changes:
perform_shift_1D,perform_shift_2D. andperform_shift_3Dincoordinate_swap.pyare similar to each and can be combined.read_topincoordinate_swwap.pyshould be probably moved togmx_parser.compute_angleshould probably be converted to internal functions.Note that it might be better to make these changes after we finish developing unit tests for MT-REXEE functionalities, i.e., after we close PR #59.