1. BUG-FIX: species order mix-up in ValCalculatorArbitrary-children 2…

…. Cosmetics in pc_file.cpp
kauzlari · Jul 9, 2018 · 0f0d7f6 · 0f0d7f6
1 parent 08f016d
commit 0f0d7f6
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Showing 5 changed files with 395 additions and 393 deletions.
diff --git a/src/basic/source/val_calculator_arbitrary.cpp b/src/basic/source/val_calculator_arbitrary.cpp
@@ -324,14 +324,21 @@ void ValCalculatorArbitrary::setup()
 
        } // end of else of if(++cpTester == __end)
        ); // end of loop over ColourPairs
-  } // end of if(all_Pairs)
+  } // end of if(m_all_Pairs)
  else /*m_allPairs == false*/ {
 
     if(m_species.first == "undefined")
       throw gError("ValCalculatorArbitrary::setup", "Class name: " + className() + ", name: " + name() + " for symbol " + m_symbolName + ": Attribute 'species1' has value \"undefined\" and 'allPairs' is disabled."); 
     if(m_species.second == "undefined")
       throw gError("ValCalculatorArbitrary::setup", "Class name: " + className() + ", name: " + name() + " for symbol " + m_symbolName + ": Attribute 'species2' has value \"undefined\" and 'allPairs' is disabled."); 
 
+    size_t firstColour = M_MANAGER->getColour(m_species.first);
+    size_t secondColour = M_MANAGER->getColour(m_species.second);
+
+    if(secondColour < firstColour)
+      throw gError
+	("ValCalculatorArbitrary::setup", "Class name: " + className() + ", name: " + name() + " for symbol \"" + m_symbolName +  "\": Forbidden order of species, since colourRank(species1) = " + ObjToString(firstColour) + " > " + "colourRank(species2) = " + ObjToString(secondColour) + ". Please swap the arguments of attributes 'species1' and 'species2'. The colourRank of species is determined by the order of their definition by the Integrators. The first Integrator for a species counts.");
+
     ColourPair* cp = M_MANAGER->cp(M_MANAGER->getColour(m_species.first), M_MANAGER->getColour(m_species.second));
 
     cp->setCutoff(m_cutoff);
@@ -364,7 +371,7 @@ void ValCalculatorArbitrary::setup()
 
       // see CONVENTION5 for rule about persistencies
       m_slots.first = Particle::s_tag_format[cp->firstColour()].addAttribute(m_symbolName, m_datatype, /*persist.first*/false, m_symbolName).offset;
-  
+
       if(cp->firstColour() != cp->secondColour()) {
         // see CONVENTION5 for rule about persistencies
         m_slots.second = Particle::s_tag_format[cp->secondColour()].addAttribute(m_symbolName, m_datatype, /*persist.second*/false, m_symbolName).offset;