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Bug in Basis.cpp regarding component ID #315

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HomesGH opened this issue May 30, 2024 · 0 comments · May be fixed by #319
Open

Bug in Basis.cpp regarding component ID #315

HomesGH opened this issue May 30, 2024 · 0 comments · May be fixed by #319
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HomesGH commented May 30, 2024 •
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Describe the bug
In ls1 in general, the usage of the component ID is very error-prone since it starts internally with 0 and externally (e.g. in the config.xml) with a 1. This leads to a bug in the Basis.cpp where the externally specified component ID does not start with a 1.
See here:

ls1-mardyn/src/utils/generator/Basis.cpp

Lines 27 to 28 in baff96a

xmlconfig.getNodeValue("componentid", componentid);
molecule.setComponent(ensemble->getComponent(componentid));

 

It should be as in the ReplicaFiller.cpp:

ls1-mardyn/src/utils/generator/ReplicaFiller.cpp

Lines 175 to 183 in baff96a

if (xmlconfig.getNodeValue("componentid", componentid)) {
const size_t numComps = global_simulation->getEnsemble()->getComponents()->size();
if ((componentid < 1) || (componentid > numComps)) {
Log::global_log->error() << "[ReplicaFiller] Specified componentid is invalid. Valid range: 1 <= componentid <= " << numComps << std::endl;
Simulation::exit(1);
}
_componentid = componentid - 1; // Internally stored in array starting at index 0
_keepComponent = false;
}

 

Due to this bug, e.g., the component ID here in the Injection scenario must be 2 instead of 3 (see components.xml) to properly work.

A short-term solution would be to fix the Basis.cpp.
However, the problem with the internal vs external component ID is one of the most error-prone things in ls1. In my opinion, the components should be stored within a std::map instead of std::vector. Until now, the component ID is not really used but the position of the single component in the components vector is used as/for the "ID".
@HomesGH HomesGH added the bug Something isn't working label May 30, 2024
@HomesGH HomesGH linked a pull request Jun 4, 2024 that will close this issue
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@FG-TUM FG-TUM assigned HomesGH and unassigned FG-TUM and cniethammer Jun 5, 2024
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Fixes regarding component ID ls1mardyn/ls1-mardyn
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@FG-TUM @cniethammer @HomesGH