Changeset 691be4 for src/FunctionApproximation/FunctionArgument.hpp

Timestamp:

Feb 25, 2013, 5:28:58 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, Candidate_v1.7.0, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, 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_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

1f3b2a

Parents:

d94e7e

git-author:

Frederik Heber <heber@…> (11/26/12 22:23:13)

git-committer:

Frederik Heber <heber@…> (02/25/13 17:28:58)

Message:

FunctionArgument now contains charges, too, and rewrote Extractors accordingly.

• gatherDistancesFromFragment is now what we mostly want: Returns exactly the arguments in the way we specify.
• PairPotential_AngleUnitTest now has gives additional types to potential's cstor.

File:

• src/FunctionApproximation/FunctionArgument.hpp (modified) (5 diffs)

src/FunctionApproximation/FunctionArgument.hpp

@@ -32 +32 @@
   //!> typedef for the two indices of the argument
   typedef std::pair<size_t, size_t> indices_t;
+  //!> typedef for the underlying type of the particle
+  typedef int ParticleType_t;
+  //!> typedef for the two particle types of the argument
+  typedef std::pair<ParticleType_t, ParticleType_t> types_t;
 
   /** Default constructor for class argument_t.
@@ -38 +42 @@
   argument_t() :
     indices( std::make_pair(0,1) ),
+    types( std::make_pair(0,0) ),
     distance(0.),
     globalid(-1)
@@ -50 +55 @@
   argument_t(const double &_distance) :
     indices( std::make_pair(0,1) ),
+    types( std::make_pair(0,0) ),
     distance(_distance),
     globalid(-1)
@@ -61 +67 @@
   argument_t(const indices_t &_indices, const double &_distance) :
     indices( _indices ),
+    types( std::make_pair(0,0) ),
+    distance(_distance),
+    globalid(-1)
+  {}
+
+  /** Constructor for class argument_t.
+   *
+   * \param _indices pair of indices associated with the \a _distance
+   * \param _types pair of particle type
+   * \param _distance distance argument
+   */
+  argument_t(const indices_t &_indices, const types_t &_types, const double &_distance) :
+    indices( _indices ),
+    types( _types ),
     distance(_distance),
     globalid(-1)
@@ -98 +118 @@
   //!> indices between which the distance is given
   indices_t indices;
+  //!> indices between which the distance is given
+  types_t types;
   //!> distance
   double distance;