30 improve read write functions

pyMBE-dev / pyMBE

pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an up-to-date API documention please check our website:

https://pymbe-dev.github.io/pyMBE/pyMBE.html

GNU General Public License v3.0

6 stars 8 forks source link

30 improve read write functions #15

Closed paobtorres closed 5 months ago

paobtorres commented 5 months ago

I fixed the problem of the data type on the columns while using pmb.read_pmb_df(filename)
I created to additional functions to convert columns and espresso bond: convert_columns_to_original_format convert_str_to_bond_object
I also rename the functions read_cg_protein_model and enable_motion_of_rigid_object

pm-blanco commented 5 months ago

@paobtorres can you please merge main to this branch and solve the merge conflict?