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Willing to add the rmsd value to title line? #97

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rafaelpap opened this issue Feb 25, 2023 · 0 comments
Open

Willing to add the rmsd value to title line? #97

rafaelpap opened this issue Feb 25, 2023 · 0 comments

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@rafaelpap
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Sometimes I am interested in knowing the rmsd value for the modified structure. Now I need to run calculate_rmsd.py twice (with and without -p).
With this simple change the rmsd value is printed in the title line of the xyz file.

line 2052 from:
xyz = set_coordinates(q_all_atoms, q_coord, title=f"{settings.structure_b} - modified")
to
xyz = set_coordinates(q_all_atoms, q_coord, title=f"{settings.structure_b} - modified. RMSD = {result_rmsd}")

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