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[Feature Request] Support dihedral and improper changes in fix adapt

Open evoyiatzis opened this issue 1 year ago • 0 comments

Summary

It would be useful to extent fix adapt in a way that on-the-fly modifications / changes in the parameters of dihedral/improper potentials are supported.

Detailed Description

Similar to attributes bond and angle, two new attributes dihedral and improper would be added so that the user can modify / change the parameters of dihedral and improper potentials. The code in fix adapt should be expanded in similar way that was modified to cater for the angle attribute (PR Fix adapt angle #3229). The dihedral and improper classes should get an extract() method, something like

virtual void *extract(const char *, int &) { return nullptr; }

and each dihedral / improper potential would override accordingly.

I can add the extract method for several dihedral/improper potentials and the corresponding unit tests in the next weeks if this addition would be useful even without the modifications of fix adapt.

evoyiatzis avatar Oct 06 '24 16:10 evoyiatzis