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Make the native contact symmetry checks more general #143

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cwalker7 opened this issue Dec 20, 2021 · 0 comments
Open

Make the native contact symmetry checks more general #143

cwalker7 opened this issue Dec 20, 2021 · 0 comments
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enhancement New feature or request

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@cwalker7
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Right now, we can scan the forward and reverse orientations of a linear homopolymer chain which has end-to-end symmetry by setting homopolymer_sym=True in the fraction_native_contacts function, and the higher of the two native contact fractions is used. The symmetry check is needed because the particle indices in the native structure may be the reverse of that in the current structure.

There are checks in place on the cgmodel that only allow this option to be used for linear homopolymer chains, since it currently does not work for models with sidechains. It would be useful to make the symmetry check more general - this would require some parsing of the topology, and determining what the particle indices in the reversed structure are.

@cwalker7 cwalker7 added the enhancement New feature or request label Dec 20, 2021
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