Changeset 51e0e3 for src/Potentials

Timestamp:

Aug 9, 2013, 2:20:35 PM (12 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, 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:

a633f6

Parents:

0f5d38

git-author:

Frederik Heber <heber@…> (06/25/13 12:41:01)

git-committer:

Frederik Heber <heber@…> (08/09/13 14:20:35)

Message:

Added two filter functions to Extractors.

• renamed reorderArgumentsByParticleTypes()->filterArgumentsByParticleTypes().
• added reorderArgumentsByParticleTypes() that expects arguments matching to given particle types and which reorders into matching bunches with associated indices.
• added suitable combination of the two filter as each potential's specific filter.
• had to add specific comparator for Particle_Types_t to allow flipped types in argument_map.
• reorderArgumentsByParticleTypes() prints with enhanced toString.
• FIX: Histogram did not use the pair-wise operator<<(). (this occured because of new operator<<(..,pair) from toString.hpp).
• we enforce CodePatterns 1.2.7 now.

Location:

src/Potentials/Specifics

Files:

• ConstantPotential.cpp (modified) (1 diff)
• ManyBodyPotential_Tersoff.cpp (modified) (1 diff)
• PairPotential_Angle.cpp (modified) (1 diff)
• PairPotential_Harmonic.cpp (modified) (1 diff)
• PairPotential_Morse.cpp (modified) (1 diff)

src/Potentials/Specifics/ConstantPotential.cpp

@@ -180 +180 @@
 {
   FunctionModel::filter_t returnfunction =
-      boost::bind(&Helpers::NoOp_Filterfunction,
-          _1);
+      boost::bind(&Extractors::filterArgumentsByParticleTypes,
+          _1,
+          getParticleTypes());
   return returnfunction;
 }

src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

@@ -701 +701 @@
 {
   FunctionModel::filter_t returnfunction =
-      boost::bind(&Helpers::NoOp_Filterfunction,
-          _1);
+      boost::bind(&Extractors::filterArgumentsByParticleTypes,
+          _1,
+          getParticleTypes());
   return returnfunction;
 }

src/Potentials/Specifics/PairPotential_Angle.cpp

@@ -225 +225 @@
   FunctionModel::filter_t returnfunction =
       boost::bind(&Extractors::reorderArgumentsByParticleTypes,
-          _1,
-          getParticleTypes()
+        boost::bind(&Extractors::filterArgumentsByParticleTypes,
+            _1,
+            getParticleTypes()),
+        getParticleTypes()
       );
   return returnfunction;

src/Potentials/Specifics/PairPotential_Harmonic.cpp

@@ -201 +201 @@
 {
   FunctionModel::filter_t returnfunction =
-      boost::bind(&Helpers::NoOp_Filterfunction,
-          _1);
+      boost::bind(&Extractors::filterArgumentsByParticleTypes,
+          _1,
+          getParticleTypes());
   return returnfunction;
 }

src/Potentials/Specifics/PairPotential_Morse.cpp

@@ -230 +230 @@
 {
   FunctionModel::filter_t returnfunction =
-      boost::bind(&Helpers::NoOp_Filterfunction,
-          _1);
+      boost::bind(&Extractors::filterArgumentsByParticleTypes,
+          _1,
+          getParticleTypes());
   return returnfunction;
 }