Remove the remove_ion_solvant() function

pierrepo / grodecoder

GroDecoder extracts and identifies the molecular components of a structure file (PDB or GRO) issued from a molecular dynamics simulation.

https://grodecoder.streamlit.app/

BSD 3-Clause "New" or "Revised" License

0 stars 0 forks source link

Closed pierrepo closed 2 months ago

pierrepo commented 2 months ago

The remove_ion_solvant() function is not necessary:

The deletion of found ions or solvent should be performed in the find_ion_solvant() function
The output of the gro file without H, ions and solvent should be done only once, after all ions and solvent have been searched and removed (in function count_remove_ion_solvant()).