Ignore:
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:
1 edited

Legend:

Unmodified
Added
Removed

  • src/Potentials/Specifics/PairPotential_Angle.cpp

    r93e908 rb760bc3  
    4545
    4646#include "Potentials/helpers.hpp"
     47#include "Potentials/ParticleTypeCheckers.hpp"
    4748
    4849// static definitions
    … …  
    119120  ASSERT( arguments.size() == 3,
    120121      "PairPotential_Angle::operator() - requires exactly three arguments.");
    121   ASSERT( arguments[0].types.first == getParticleTypes()[0],
    122       "PairPotential_Angle::operator() - first charge of first distance "
    123       +toString(arguments[0].types.first)+" is not "+toString(getParticleTypes()[0]));
    124   ASSERT( arguments[0].types.second == getParticleTypes()[1],
    125       "PairPotential_Angle::operator() - second charge of first distance "
    126       +toString(arguments[0].types.second)+" is not "+toString(getParticleTypes()[1]));
    127   ASSERT( arguments[1].types.first == getParticleTypes()[0],
    128       "PairPotential_Angle::operator() - first charge of second distance "
    129       +toString(arguments[1].types.first)+" is not "+toString(getParticleTypes()[0]));
    130   ASSERT( arguments[1].types.second == getParticleTypes()[2],
    131       "PairPotential_Angle::operator() - second charge of second distance "
    132       +toString(arguments[1].types.second)+" is not "+toString(getParticleTypes()[2]));
    133   ASSERT( arguments[2].types.first == getParticleTypes()[1],
    134       "PairPotential_Angle::operator() - first charge of third distance "
    135       +toString(arguments[2].types.first)+" is not "+toString(getParticleTypes()[1]));
    136   ASSERT( arguments[2].types.second == getParticleTypes()[2],
    137       "PairPotential_Angle::operator() - second charge of third distance "
    138       +toString(arguments[2].types.second)+" is not "+toString(getParticleTypes()[2]));
     122  ASSERT( ParticleTypeChecker::checkArgumentsAgainstParticleTypesStrictOrdering(
     123      arguments, getParticleTypes()),
     124      "PairPotential_Angle::operator() - types don't match with ones in arguments.");
    139125  const argument_t &r_ij = arguments[0];
    140126  const argument_t &r_ik = arguments[1];
    … …  
    154140  ASSERT( arguments.size() == 3,
    155141      "PairPotential_Angle::operator() - requires exactly three arguments.");
    156   ASSERT( arguments[0].types.first == getParticleTypes()[0],
    157       "PairPotential_Angle::derivative() - first charge of first distance "
    158       +toString(arguments[0].types.first)+" is not "+toString(getParticleTypes()[0]));
    159   ASSERT( arguments[0].types.second == getParticleTypes()[1],
    160       "PairPotential_Angle::derivative() - second charge of first distance "
    161       +toString(arguments[0].types.second)+" is not "+toString(getParticleTypes()[1]));
    162   ASSERT( arguments[1].types.first == getParticleTypes()[0],
    163       "PairPotential_Angle::derivative() - first charge of second distance "
    164       +toString(arguments[1].types.first)+" is not "+toString(getParticleTypes()[0]));
    165   ASSERT( arguments[1].types.second == getParticleTypes()[2],
    166       "PairPotential_Angle::derivative() - second charge of second distance "
    167       +toString(arguments[1].types.second)+" is not "+toString(getParticleTypes()[2]));
    168   ASSERT( arguments[2].types.first == getParticleTypes()[1],
    169       "PairPotential_Angle::derivative() - first charge of third distance "
    170       +toString(arguments[2].types.first)+" is not "+toString(getParticleTypes()[1]));
    171   ASSERT( arguments[2].types.second == getParticleTypes()[2],
    172       "PairPotential_Angle::derivative() - second charge of third distance "
    173       +toString(arguments[2].types.second)+" is not "+toString(getParticleTypes()[2]));
     142  ASSERT( ParticleTypeChecker::checkArgumentsAgainstParticleTypesStrictOrdering(
     143      arguments, getParticleTypes()),
     144      "PairPotential_Angle::operator() - types don't match with ones in arguments.");
    174145  derivative_components_t result;
    175146  const argument_t &r_ij = arguments[0];
    … …  
    190161  ASSERT( arguments.size() == 3,
    191162      "PairPotential_Angle::parameter_derivative() - requires exactly three arguments.");
    192   ASSERT( arguments[0].types.first == getParticleTypes()[0],
    193       "PairPotential_Angle::parameter_derivative() - first charge of first distance "
    194       +toString(arguments[0].types.first)+" is not "+toString(getParticleTypes()[0]));
    195   ASSERT( arguments[0].types.second == getParticleTypes()[1],
    196       "PairPotential_Angle::parameter_derivative() - second charge of first distance "
    197       +toString(arguments[0].types.second)+" is not "+toString(getParticleTypes()[1]));
    198   ASSERT( arguments[1].types.first == getParticleTypes()[0],
    199       "PairPotential_Angle::parameter_derivative() - first charge of second distance "
    200       +toString(arguments[1].types.first)+" is not "+toString(getParticleTypes()[0]));
    201   ASSERT( arguments[1].types.second == getParticleTypes()[2],
    202       "PairPotential_Angle::parameter_derivative() - second charge of second distance "
    203       +toString(arguments[1].types.second)+" is not "+toString(getParticleTypes()[2]));
    204   ASSERT( arguments[2].types.first == getParticleTypes()[1],
    205       "PairPotential_Angle::parameter_derivative() - first charge of third distance "
    206       +toString(arguments[2].types.first)+" is not "+toString(getParticleTypes()[1]));
    207   ASSERT( arguments[2].types.second == getParticleTypes()[2],
    208       "PairPotential_Angle::parameter_derivative() - second charge of third distance "
    209       +toString(arguments[2].types.second)+" is not "+toString(getParticleTypes()[2]));
     163  ASSERT( ParticleTypeChecker::checkArgumentsAgainstParticleTypesStrictOrdering(
     164      arguments, getParticleTypes()),
     165      "PairPotential_Angle::operator() - types don't match with ones in arguments.");
    210166  const argument_t &r_ij = arguments[0];
    211167  const argument_t &r_ik = arguments[1];
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