Currently the code checks the type for inputs but not whether the values make sense. For example, there is a end parameter for selecting the last frame to analyze but the code does not give a warning if the end value is beyond the number of frames in the trajectory.
Parameters that should be checked
- start : cannot be larger than the number of frames in the trajectory
- end : cannot be larger than the number of frames in the trajectory
- step : negative value would be weird, but I think stepping backwards through the trajectory should be a warning not an error
- bin_width : less than 0 or greater than 360 is wrong; within that range too small or too large would give unreliable results but at this time I am not sure what the limits are.
- temperature : negative is wrong; hotter than the sun is weird
- force_partitioning : ??? What are the physically allowed values? What is the sensible range ... should anyone changing the default get a warning that it should only be changed if you know what you are doing?
Currently the code checks the type for inputs but not whether the values make sense. For example, there is a end parameter for selecting the last frame to analyze but the code does not give a warning if the end value is beyond the number of frames in the trajectory.
Parameters that should be checked