Fixes regarding component ID #319
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The checks fail since the PR is compared to the master branch. However, the master branch uses the new config files with the changed component IDs. This leads to a failure since the component ID specified in the How should we deal with this, @cniethammer @FG-TUM ? |
| const size_t numComps = ensemble->getComponents()->size(); | ||
| for(auto siteIter = query.begin(); siteIter; siteIter++) { | ||
| Molecule molecule; | ||
| xmlconfig.changecurrentnode(siteIter); | ||
| int componentid; | ||
| xmlconfig.getNodeValue("componentid", componentid); | ||
| molecule.setComponent(ensemble->getComponent(componentid)); | ||
| if (xmlconfig.getNodeValue("componentid", componentid)) { | ||
| if ((componentid < 1) || (componentid > numComps)) { | ||
| Log::global_log->error() << "[Basis] Specified componentid is invalid. Valid range: 1 <= componentid <= " << numComps << std::endl; | ||
| Simulation::exit(1); | ||
| } | ||
| } else { | ||
| Log::global_log->error() << "[Basis] No componentid specified. Set <componentid>!" << std::endl; | ||
| Simulation::exit(1); | ||
| } | ||
| molecule.setComponent(ensemble->getComponent(componentid - 1)); // Internally stored in vector starting at index 0 |
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This kind of code should go in the ensemble->getComponent method and not here.
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I am not sure if I fully understand your intention.
The actual bug fix is changing
ensemble->getComponent(componentid) to ensemble->getComponent(componentid - 1)
since getComponent uses the "internal" ID (starting with 0).
I added the checks to validate the user input via the xml file. This must be done here to print meaningful error messages.
A basic check in the getComponent method is already kind of (only with Debug build) implemented:
ls1-mardyn/src/ensemble/EnsembleBase.h
Lines 81 to 84 in f785526
But this will print a more generic, not user-friendly error message.
Description
The components are internally stored as a vector. Therefore, the component IDs start with 0. However, in the specification of the components in the xml file, the ID starts with a 1. This leads to a bug in the Basis.cpp class, which doesn't convert the external ID (starting with 1) to the internally used one (starting with 0). This bug was also described in issue #315.
Besides the fix in Basis.cpp, also the specified componentIDs in the xml files were incremented to preserve the simulations' results.
Also added a check to validate the input of the IDs in the
<components>section of the xml file.Resolved Issues