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Removed conversion to angstroms #3

Closed rcrehuet closed 3 years ago

rcrehuet commented 3 years ago

In my mdtraj version (1.9.5), when reading a GSD (in nm) and saving a PDB (in angstroms), the conversion is made automatically. Please check that this behaviour has not changed.

gitesei commented 3 years ago

Thanks! I added a comment to explain that particle positions and box side lengths are converted to Å to simplify the operations to center the slab in the box since the bin width of the number density profiles is 1 Å. I also added a few lines at the end of the genDCD function to convert back particle positions and box side lengths to nanometers before saving the PDB and DCD files. Accordingly, I removed the conversion to nanometers in maps_calc.py.