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Pointless check of equality of residue points between index and pfr file #34

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BerndDoser opened this issue Jun 24, 2020 · 0 comments
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@BerndDoser
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if (isize != nbParticles) gmx_fatal(FARGS, "Number of atoms in group %i does not match number of FDA points %i.", isize, nbParticles);

Most likely the intention of the check was to ensure that all residue interactions are covered, which makes only somehow sense for complete protein self-interactions. For interactions between two proteins the check will fail.

The line will be removed in the analysis modules fda_graph, fda_shortest_path, and fda_show_stress.

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