Changeset 2ae400 for src/FunctionApproximation

Timestamp:

Nov 4, 2016, 9:37:52 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:

814b8c

Parents:

d03800

git-author:

Frederik Heber <heber@…> (10/03/16 18:03:21)

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:52)

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

@@ -44 +44 @@
     types( std::make_pair(0,0) ),
     distance(0.),
-    globalid(-1)
+    globalid(-1),
+    bonded(false)
   {}
 
@@ -52 +53 @@
    *
    * \param _distance distance argument
-   */
-  argument_t(const double &_distance) :
+   * \param _bonded is this a distance between bonded (true) or nonbonded (false) atoms
+   */
+  argument_t(const double &_distance, const bool _bonded = false) :
     indices( std::make_pair(0,1) ),
     types( std::make_pair(0,0) ),
     distance(_distance),
-    globalid(-1)
+    globalid(-1),
+    bonded(_bonded)
   {}
 
@@ -64 +67 @@
    * \param _indices pair of indices associated with the \a _distance
    * \param _distance distance argument
-   */
-  argument_t(const indices_t &_indices, const double &_distance) :
+   * \param _bonded is this a distance between bonded (true) or nonbonded (false) atoms
+   */
+  argument_t(const indices_t &_indices, const double &_distance, const bool _bonded = false) :
     indices( _indices ),
     types( std::make_pair(0,0) ),
     distance(_distance),
-    globalid(-1)
+    globalid(-1),
+    bonded(_bonded)
   {}
 
@@ -77 +82 @@
    * \param _types pair of particle type
    * \param _distance distance argument
-   */
-  argument_t(const indices_t &_indices, const types_t &_types, const double &_distance) :
+   * \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,
+      const bool _bonded = false) :
     indices( _indices ),
     types( _types ),
     distance(_distance),
-    globalid(-1)
+    globalid(-1),
+    bonded(_bonded)
   {}
 
@@ -188 +199 @@
   //!> 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;
 };