Changeset 67044a for src

Timestamp:

Nov 4, 2016, 9:37:50 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

e60558

Parents:

d5ca1a

git-author:

Frederik Heber <heber@…> (10/03/16 18:40:30)

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:50)

Message:

Extractors require additional binding model which EmpiricalPotentials supply in getSpecificFilter().

Location:

src

Files:

• FunctionApproximation/Extractors.cpp (modified) (4 diffs)
• FunctionApproximation/Extractors.hpp (modified) (3 diffs)
• Potentials/Specifics/ConstantPotential.cpp (modified) (1 diff)
• Potentials/Specifics/FourBodyPotential_Torsion.cpp (modified) (1 diff)
• Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified) (1 diff)
• Potentials/Specifics/PairPotential_Harmonic.cpp (modified) (1 diff)
• Potentials/Specifics/PairPotential_LennardJones.cpp (modified) (1 diff)
• Potentials/Specifics/PairPotential_Morse.cpp (modified) (1 diff)
• Potentials/Specifics/ThreeBodyPotential_Angle.cpp (modified) (1 diff)

src/FunctionApproximation/Extractors.cpp

@@ -53 +53 @@
 #include "FunctionApproximation/Extractors.hpp"
 #include "FunctionApproximation/FunctionArgument.hpp"
+
+#include "Fragmentation/Homology/HomologyGraph.hpp"
 
 using namespace boost::assign;
@@ -159 +161 @@
 FunctionModel::list_of_arguments_t Extractors::reorderArgumentsByParticleTypes(
     const FunctionModel::list_of_arguments_t &listargs,
-    const ParticleTypes_t &_types
+    const ParticleTypes_t &_types,
+    const HomologyGraph &_bindingmodel
     )
 {
@@ -302 +305 @@
 FunctionModel::list_of_arguments_t Extractors::filterArgumentsByParticleTypes(
     const FunctionModel::arguments_t &args,
-    const ParticleTypes_t &_types
+    const ParticleTypes_t &_types,
+    const HomologyGraph &_bindingmodel
     )
 {
@@ -361 +365 @@
   singlelist_allargs.push_back(allargs);
   FunctionModel::list_of_arguments_t sortedargs =
-      reorderArgumentsByParticleTypes(singlelist_allargs, _types);
+      reorderArgumentsByParticleTypes(singlelist_allargs, _types, _bindingmodel);
   ASSERT( sortedargs.size() == (size_t)1,
       "Extractors::filterArgumentsByParticleTypes() - reordering did not generate a single list.");

src/FunctionApproximation/Extractors.hpp

@@ -20 +20 @@
 
 class Fragment;
+class HomologyGraph;
 
 /** Namespace containing all simple extractor functions.
@@ -109 +110 @@
   FunctionModel::list_of_arguments_t reorderArgumentsByParticleTypes(
       const FunctionModel::list_of_arguments_t &eachargs,
-      const ParticleTypes_t &_types
+      const ParticleTypes_t &_types,
+      const HomologyGraph &_bindingmodel
       );
 
@@ -123 +125 @@
   FunctionModel::list_of_arguments_t filterArgumentsByParticleTypes(
       const FunctionModel::arguments_t &args,
-      const ParticleTypes_t &_types
+      const ParticleTypes_t &_types,
+      const HomologyGraph &_bindingmodel
       );
 

src/Potentials/Specifics/ConstantPotential.cpp

@@ -202 +202 @@
       boost::bind(&Extractors::filterArgumentsByParticleTypes,
           _1,
-          getParticleTypes());
+          boost::cref(getParticleTypes()), boost::cref(getBindingModel()));
   return returnfunction;
 }

src/Potentials/Specifics/FourBodyPotential_Torsion.cpp

@@ -287 +287 @@
         boost::bind(&Extractors::filterArgumentsByParticleTypes,
             _1,
-            getParticleTypes()),
-        getParticleTypes()
+            boost::cref(getParticleTypes()), boost::cref(getBindingModel())),
+        boost::cref(getParticleTypes()), boost::cref(getBindingModel())
       );
   return returnfunction;

src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

@@ -732 +732 @@
       boost::bind(&Extractors::filterArgumentsByParticleTypes,
           _1,
-          getParticleTypes());
+          boost::cref(getParticleTypes()), boost::cref(getBindingModel()));
   return returnfunction;
 }

src/Potentials/Specifics/PairPotential_Harmonic.cpp

@@ -230 +230 @@
       boost::bind(&Extractors::filterArgumentsByParticleTypes,
           _1,
-          getParticleTypes());
+          boost::cref(getParticleTypes()), boost::cref(getBindingModel()));
   return returnfunction;
 }

src/Potentials/Specifics/PairPotential_LennardJones.cpp

@@ -237 +237 @@
       boost::bind(&Extractors::filterArgumentsByParticleTypes,
           _1,
-          getParticleTypes());
+          boost::cref(getParticleTypes()), boost::cref(getBindingModel()));
   return returnfunction;
 }

src/Potentials/Specifics/PairPotential_Morse.cpp

@@ -256 +256 @@
       boost::bind(&Extractors::filterArgumentsByParticleTypes,
           _1,
-          getParticleTypes());
+          boost::cref(getParticleTypes()), boost::cref(getBindingModel()));
   return returnfunction;
 }

src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp

@@ -267 +267 @@
         boost::bind(&Extractors::filterArgumentsByParticleTypes,
             _1,
-            getParticleTypes()),
-        getParticleTypes()
+            boost::cref(getParticleTypes()), boost::cref(getBindingModel())),
+        boost::cref(getParticleTypes()), boost::cref(getBindingModel())
       );
   return returnfunction;