Changeset 80bf6e

Timestamp:

Nov 1, 2022, 10:35:20 PM (3 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

fb08cc

Parents:

78e5cf

Message:

FIX: GeneratePotentialsAction generates all combination. Merge with 55c494f698

• we now generate all possible permutations of fragment charges and pick the first N up to the number of particles needed for the potential.

File:

• src/Actions/PotentialAction/GeneratePotentialsAction.cpp (modified) (4 diffs)

src/Actions/PotentialAction/GeneratePotentialsAction.cpp

@@ -44 +44 @@
 
 #include <boost/foreach.hpp>
+#include <boost/iterator/counting_iterator.hpp>
 
 #include "Actions/PotentialAction/GeneratePotentialsAction.hpp"
@@ -61 +62 @@
 #include "Action_impl_pre.hpp"
 /** =========== define the function ====================== */
-
 ActionState::ptr PotentialGeneratePotentialsAction::performCall()
 {
@@ -124 +124 @@
 
     /**
-     * We have num_particles places and fragmentnumbers.size() elements to place.
-     * We use a "selection" array and pick every possible selection from the
-     * fragmentnumbers array, kudos to https://stackoverflow.com/a/9430993
+     * 2. create all unique combinations for the given elements and the number of particles
+     *
+     * Use the {1,...,fragmentnumbers.size()}, create every permutation and pick the first num_particle
+     * from the given charges. Finally, put all those into a set to retain only unique combinations.
      */
-
-    /// 2. create all combinations for the given elements and the number of particles
-    std::vector<bool> selection(fragmentnumbers.size());
-    std::fill(selection.begin(), selection.begin() + num_particles, true);
+    std::set<SerializablePotential::ParticleTypes_t> charges_for_potentials;
+    std::vector<size_t> selection(boost::counting_iterator<int>(0), boost::counting_iterator<int>(fragmentnumbers.size()));
     do {
       charges.clear();
-        for (unsigned int i = 0; i < fragmentnumbers.size(); ++i) {
-            if (selection[i]) {
-              charges.push_back(fragmentnumbers[i]);
-            }
-        }
+      for (unsigned int i = 0; i < num_particles; ++i) {
+          charges.push_back(fragmentnumbers[selection[i]]);
+      }
+      // LOG(3, "DEBUG: Inserting charges " << charges);
+      charges_for_potentials.insert(charges);
+    } while (std::next_permutation(selection.begin(), selection.end()));
+
+
+    for (std::set<SerializablePotential::ParticleTypes_t>::const_iterator iter = charges_for_potentials.begin();
+        iter != charges_for_potentials.end(); ++iter) {
       /// 3. create the potential
-      EmpiricalPotential* potential = factory.createInstance(potential_name, charges);
+      EmpiricalPotential* potential = factory.createInstance(potential_name, *iter);
 
       /// 4. Gather all created potential's binding model in a set
@@ -157 +161 @@
       LOG(2, "DEBUG: Discarding potential " << *potential);
       delete(potential);
-    } while (std::prev_permutation(selection.begin(), selection.end()));
+    }
   }