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uibcdf / MolSysMT

Open source library to work with molecular systems
https://www.uibcdf.org/MolSysMT/
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Selection native syntax should be enriched #105

Closed dprada closed 10 months ago

dprada commented 11 months ago

MolSysMT should be ready to understand the query sentence: 'all in groups of components in molecule_index==0'.

With the output as a list of lists of lists of atoms:

output[ii][jj][kk] = index of atom k-th in group jj-th of component ii-th

This allows the user to execute methods as:

msm.molecular_mechanics.get_non_bonded_potential_energy(molecular_system,
   selection='all in groups of components in component_index=[0,1]')

To get the same result as:

msm.molecular_mechanics.get_non_bonded_potential_energy(molecular_system,
   selection=['all in groups of component_index==0', 'all in groups of component_index==1')]
dprada commented 10 months ago

The proposal has been implemented.