Add orientations-based collective variables #134
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p-zubieta
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gustavor101
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May 28, 2022
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- Barycenter functions imported from coordinates.py are ok.
- Add weights as input to used weigthed definitions of the CVs.
gustavor101
previously approved these changes
May 31, 2022
The reference system for calculating the radius of gyration is respect to the barycenter or weighted barycenter in case of weighted radius of gyration. Also its value is the square root of previous values.
Collective variables that measure orientation respect a reference using quaternions
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Collective variables that measure orientation respect a reference using quaternions.
Supersedes #132