Changeset 11bab4

Timestamp:

Oct 3, 2016, 11:26:02 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_FitPotential_needs_atomicnumbers

Children:

de81b9

Parents:

0b7036

Message:

Extractors now need a subgraph and the set of particle types.

Location:

src

Files:

• FunctionApproximation/Extractors.cpp (modified) (2 diffs)
• FunctionApproximation/Extractors.hpp (modified) (2 diffs)
• Potentials/Specifics/ConstantPotential.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

@@ -160 +160 @@
 FunctionModel::list_of_arguments_t Extractors::reorderArgumentsByParticleTypes(
     const FunctionModel::list_of_arguments_t &listargs,
-    const ParticleTypes_t &_types
+    const ParticleTypes_t &_types,
+    const boost::adjacency_list<> &_subgraph
     )
 {
@@ -313 +314 @@
 FunctionModel::list_of_arguments_t Extractors::filterArgumentsByParticleTypes(
     const FunctionModel::arguments_t &args,
-    const ParticleTypes_t &_types
+    const ParticleTypes_t &_types,
+    const boost::adjacency_list<> &_subgraph
     )
 {

src/FunctionApproximation/Extractors.hpp

@@ -104 +104 @@
    *
    * \param listargs list of arguments to reorder each
-   * \param _types particle type vector
+   * \param _types particle type vector which gives the order of the distance arguments
+   * \param _subgraph specifies the subgraph which we need to find in the arguments
    * \return reordered args
    */
   FunctionModel::list_of_arguments_t reorderArgumentsByParticleTypes(
       const FunctionModel::list_of_arguments_t &eachargs,
-      const ParticleTypes_t &_types
+      const ParticleTypes_t &_types,
+      const boost::adjacency_list<> &_subgraph
       );
 
@@ -118 +120 @@
    *
    * \param args arguments to reorder
-   * \param _types particle type vector
+   * \param _types particle type vector which gives the order of the distance arguments
+   * \param _subgraph specifies the subgraph which we need to find in the arguments
    * \return filtered list of args
    */
   FunctionModel::list_of_arguments_t filterArgumentsByParticleTypes(
       const FunctionModel::arguments_t &args,
-      const ParticleTypes_t &_types
+      const ParticleTypes_t &_types,
+      const boost::adjacency_list<> &_subgraph
       );
 

src/Potentials/Specifics/ConstantPotential.cpp

@@ -184 +184 @@
       boost::bind(&Extractors::filterArgumentsByParticleTypes,
           _1,
-          getParticleTypes());
+          getParticleTypes(), getSubgraph());
   return returnfunction;
 }

src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

@@ -704 +704 @@
       boost::bind(&Extractors::filterArgumentsByParticleTypes,
           _1,
-          getParticleTypes());
+          getParticleTypes(), getSubgraph());
   return returnfunction;
 }

src/Potentials/Specifics/PairPotential_Harmonic.cpp

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

src/Potentials/Specifics/PairPotential_LennardJones.cpp

@@ -212 +212 @@
       boost::bind(&Extractors::filterArgumentsByParticleTypes,
           _1,
-          getParticleTypes());
+          getParticleTypes(), getSubgraph());
   return returnfunction;
 }

src/Potentials/Specifics/PairPotential_Morse.cpp

@@ -228 +228 @@
       boost::bind(&Extractors::filterArgumentsByParticleTypes,
           _1,
-          getParticleTypes());
+          getParticleTypes(), getSubgraph());
   return returnfunction;
 }

src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp

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