Changeset fdd789

Timestamp:

Oct 3, 2016, 6:03:21 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_FitPotential_needs_atomicnumbers

Children:

fc08c7

Parents:

36f3d3

Message:

Added bonded flag to argument_t.

Location:

src/FunctionApproximation

Files:

• FunctionArgument.cpp (modified) (1 diff)
• FunctionArgument.hpp (modified) (5 diffs)

src/FunctionApproximation/FunctionArgument.cpp

@@ -45 +45 @@
   ost << "[(" << arg.indices.first << "," << arg.indices.second
       << "), q(   " << arg.types.first << "," << arg.types.second << "),"
+      << "bonded(" << (arg.bonded ? "true" : "false") << "),"
       << "r=" << arg.distance;
   return ost;

src/FunctionApproximation/FunctionArgument.hpp

@@ -37 +37 @@
   argument_t() :
     distance(0.),
-    globalid(-1)
+    globalid(-1),
+    bonded(false)
   {}
 
@@ -45 +46 @@
    *
    * \param _distance distance argument
+   * \param _bonded is this a distance between bonded (true) or nonbonded (false) atoms
    */
-  argument_t(const double &_distance) :
+  argument_t(const double &_distance, const bool _bonded = false) :
     SubgraphEdge(
       indices_t( std::make_pair(0,1) ),
       types_t( std::make_pair(0,0) )),
     distance(_distance),
-    globalid(-1)
+    globalid(-1),
+    bonded(_bonded)
   {}
 
@@ -58 +61 @@
    * \param _indices pair of indices associated with the \a _distance
    * \param _distance distance argument
+   * \param _bonded is this a distance between bonded (true) or nonbonded (false) atoms
    */
-  argument_t(const indices_t &_indices, const double &_distance) :
+  argument_t(const indices_t &_indices, const double &_distance, const bool _bonded = false) :
     SubgraphEdge(
       indices,
       types_t( std::make_pair(0,0) )),
     distance(_distance),
-    globalid(-1)
+    globalid(-1),
+    bonded(_bonded)
   {}
 
@@ -72 +77 @@
    * \param _types pair of particle type
    * \param _distance distance argument
+   * \param _bonded is this a distance between bonded (true) or nonbonded (false) atoms
    */
-  argument_t(const indices_t &_indices, const types_t &_types, const double &_distance) :
+  argument_t(
+      const indices_t &_indices,
+      const types_t &_types,
+      const double &_distance,
+      const bool _bonded = false) :
     SubgraphEdge(_indices, _types),
     distance(_distance),
-    globalid(-1)
+    globalid(-1),
+    bonded(_bonded)
   {}
 
@@ -109 +120 @@
   //!> global id refers to some global index, e.g. the configuration id in training set
   size_t globalid;
+  //!> states whether this argument is between bonded (true) or nonbonded (false) atoms
+  bool bonded;
 };