Changeset ed26ae for src/Formula.cpp
- Timestamp:
- Apr 4, 2012, 11:30:11 AM (13 years ago)
- 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:
- 613da6
- Parents:
- 47ed3d
- git-author:
- Frederik Heber <heber@…> (03/26/12 08:06:19)
- git-committer:
- Frederik Heber <heber@…> (04/04/12 11:30:11)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Formula.cpp
r47ed3d red26ae 135 135 bool Formula::hasElement(const element *element) const{ 136 136 ASSERT(element,"Invalid pointer in Formula::hasElement(element*)"); 137 return hasElement(element->get Number());137 return hasElement(element->getAtomicNumber()); 138 138 } 139 139 … … 151 151 void Formula::operator+=(const element *element){ 152 152 ASSERT(element,"Invalid pointer in increment of Formula"); 153 operator+=(element->get Number());153 operator+=(element->getAtomicNumber()); 154 154 } 155 155 … … 172 172 void Formula::operator-=(const element *element){ 173 173 ASSERT(element,"Invalid pointer in decrement of Formula"); 174 operator-=(element->get Number());174 operator-=(element->getAtomicNumber()); 175 175 } 176 176 … … 203 203 void Formula::addElements(const element *element,unsigned int count){ 204 204 ASSERT(element,"Invalid pointer in Formula::addElements(element*)"); 205 addElements(element->get Number(),count);205 addElements(element->getAtomicNumber(),count); 206 206 } 207 207 … … 239 239 const unsigned int Formula::operator[](const element *element) const{ 240 240 ASSERT(element,"Invalid pointer in access of Formula"); 241 return operator[](element->get Number());241 return operator[](element->getAtomicNumber()); 242 242 } 243 243
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