Changeset 55fe788 for src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

Timestamp:

Feb 27, 2013, 11:44:01 AM (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:

93e908

Parents:

b3eabc

git-author:

Frederik Heber <heber@…> (11/26/12 22:24:11)

git-committer:

Frederik Heber <heber@…> (02/27/13 11:44:01)

Message:

All specific Potentials now assert that arguments have charges matching with internal ParticleTypes_t.

• this ensures that we don't have to pick indices.first == 0 or something similar spooky anymore.
• TESTFIX: Modified Potentials/Specifics/unittests that now need to specify the (correct) types in each argument_t.

File:

• src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified) (2 diffs)

src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

@@ -165 +165 @@
       ++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]));
+
     const double cutoff = function_cutoff(r_ij.distance);
     const double temp = (cutoff == 0.) ?
@@ -217 +224 @@
       ++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]));
+
   switch (index) {
 //    case R: