Bug in Basis.cpp regarding component ID

[HomesGH]

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".