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chemalot / openmm-ani

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Make printing of the results of ANI force optional #4

Closed Clownshift closed 3 years ago

Clownshift commented 3 years ago

I think currently, the user needs to dig rather deep into the source to deactivate the printing of the results of ANIForce. Is that correct?

I believe the PRINT_RESULTS variable, would need to be changed and then it would need to be recompiled:

https://github.com/chemalot/openmm-ani/blob/master/platforms/cuda/src/CudaANIKernels.cpp

Please feel free to correct me, if I am wrong.

Depending on the simulations, printing these results may potentially lead to A LOT of on-screen printing (or wherever this may be directed by the user).

I think it would be nice to make this an input argument for the relevant functions. Which can then can be set flexibly by the user when calling the function.

bgobbi commented 3 years ago

Yes you are correct.

I will make the PRINT_RESULTS default to 0. In my opinion this is just a debugging feature as I do not expect anybody to use the output as generated with PRINT_RESULTS 1.

Clownshift commented 3 years ago

Alright thanks for your comment. That also clarifies your comment in #5 for me.

What do you think about introducing a debug flag for compilation? With idfef or so.

bgobbi commented 3 years ago

I would be fine with that, if you like to send a ,merge request.