Changeset 5d18f3

Timestamp:

Sep 13, 2025, 2:44:01 PM (6 weeks ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

9f1c84

Parents:

5b8c49

git-author:

Frederik Heber <frederik.heber@…> (08/30/25 15:56:12)

git-committer:

Frederik Heber <frederik.heber@…> (09/13/25 14:44:01)

Message:

FIX: PotentialTrainer did not heed take-best correctly.

• we used the unset threshold for comparison instead of the passed _threshold parameter.
• threshold needs to 0. when only best of how many/take best should be heeded.
• TEST: This fixes failing test case for fit compound potential.

Location:

src

Files:

• Actions/PotentialAction/FitCompoundPotentialAction.def (modified) (1 diff)
• Potentials/PotentialTrainer.cpp (modified) (1 diff)

src/Actions/PotentialAction/FitCompoundPotentialAction.def

@@ -33 +33 @@
 (STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
 (PositiveValidator<unsigned int>()) \
-(PositiveValidator<double>()) \
+(PositiveValidator<double>() && RangeValidator<double>(0.,1.)) \
 (PositiveValidator<unsigned int>())
 

src/Potentials/PotentialTrainer.cpp

@@ -149 +149 @@
       unsigned int runs=0;
       // threshold overrules max_runs
-      const double threshold = _threshold;
-      const unsigned int max_runs = (threshold >= 1.) ? _best_of_howmany : std::numeric_limits<unsigned int>::max();
+      const double threshold = (_threshold >= 1.) ? 0. : _threshold;
+      const unsigned int max_runs = (_threshold >= 1.) ? _best_of_howmany : std::numeric_limits<unsigned int>::max();
       LOG(1, "INFO: Maximum runs is " << max_runs << " and threshold set to " << threshold << ".");
       do {