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RESIDUES=all used in ALPHARMSD and other secondary structure CV is case-sensitive #963

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valsson opened this issue Jul 15, 2023 · 0 comments

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@valsson
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valsson commented Jul 15, 2023

I noticed that the RESIDUES=all keyword used in ALPHARMSD and other secondary structure CVs is case-sensitive.

Thus, using RESIDUES=ALL will lead to the error message:

+++ PLUMED error
+++ at ./core/../../core/tools/../../tools/Tools.h:129, function static void PLM
D::Tools::convert(const T &, U &) [T = std::string, U = int]
+++ assertion failed: convertNoexcept(t,u)
+++ message follows +++
Error converting  ALL

This can for example be seen by changing one of the keywords in regtest/secondarystructure/rt33

It might be good to change this and make the usage of the keyword all case-insensitive.

Omar

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