Changeset b760bc3 for src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

Timestamp:

Feb 27, 2013, 12:36:17 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:

dbf8c8

Parents:

93e908

git-author:

Frederik Heber <heber@…> (11/28/12 11:47:59)

git-committer:

Frederik Heber <heber@…> (02/27/13 12:36:17)

Message:

Added ParticleTypeChecker functions in own namespace and added checks to every specific potential.

• these check whether typesin argument_t matches with potential's ParticleTypes.
• replaced row of Asserts with ParticleTypeChecker call in all specific potentials.

File:

• src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified) (3 diffs)

src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

@@ -49 +49 @@
 
 #include "Potentials/helpers.hpp"
+#include "Potentials/ParticleTypeCheckers.hpp"
 
 // static definitions
@@ -165 +166 @@
       ++argiter) {
     const argument_t &r_ij = *argiter;
-    ASSERT( arguments[0].types.first == getParticleTypes()[0],
-        "ManyBodyPotential_Tersoff::operator() - first charge "
-        +toString(arguments[0].types.first)+" is not "+toString(getParticleTypes()[0]));
-    ASSERT( arguments[0].types.second == getParticleTypes()[1],
-        "ManyBodyPotential_Tersoff::operator() - second charge "
-        +toString(arguments[0].types.second)+" is not "+toString(getParticleTypes()[1]));
-
+    ASSERT( ParticleTypeChecker::checkArgumentsAgainstParticleTypes(
+        arguments_t(1, r_ij), getParticleTypes()),
+        "ManyBodyPotential_Tersoff::operator() - types don't match with ones in arguments.");
+ 
     const double cutoff = function_cutoff(r_ij.distance);
     const double temp = (cutoff == 0.) ?
@@ -224 +222 @@
       ++argiter) {
     const argument_t &r_ij = *argiter;
-    ASSERT( arguments[0].types.first == getParticleTypes()[0],
-        "ManyBodyPotential_Tersoff::operator() - first charge "
-        +toString(arguments[0].types.first)+" is not "+toString(getParticleTypes()[0]));
-    ASSERT( arguments[0].types.second == getParticleTypes()[1],
-        "ManyBodyPotential_Tersoff::operator() - second charge "
-        +toString(arguments[0].types.second)+" is not "+toString(getParticleTypes()[1]));
+    ASSERT( ParticleTypeChecker::checkArgumentsAgainstParticleTypes(
+        arguments_t(1, r_ij), getParticleTypes()),
+        "ManyBodyPotential_Tersoff::operator() - types don't match with ones in arguments.");
 
   switch (index) {