Changeset bce72c for src/molecule.cpp

Timestamp:

Feb 24, 2011, 4:30:56 PM (15 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, Candidate_v1.7.0, 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:

54b42e

Parents:

c864a8

git-author:

Frederik Heber <heber@…> (02/07/11 18:35:30)

git-committer:

Frederik Heber <heber@…> (02/24/11 16:30:56)

Message:

AtomicInfo::AtomicVelocity and ::AtomicForce are now private.

• Access is granted via getters and setters.

File:

• src/molecule.cpp (modified) (3 diffs)

src/molecule.cpp

@@ -364 +364 @@
       FirstOtherAtom = World::getInstance().createAtom();    // new atom
       FirstOtherAtom->setType(1);  // element is Hydrogen
-      FirstOtherAtom->AtomicVelocity = TopReplacement->AtomicVelocity; // copy velocity
+      FirstOtherAtom->setAtomicVelocity(TopReplacement->getAtomicVelocity()); // copy velocity
       FirstOtherAtom->FixedIon = TopReplacement->FixedIon;
       if (TopReplacement->getType()->getAtomicNumber() == 1) { // neither rescale nor replace if it's already hydrogen
@@ -429 +429 @@
       FirstOtherAtom->setType(1);
       SecondOtherAtom->setType(1);
-      FirstOtherAtom->AtomicVelocity = TopReplacement->AtomicVelocity; // copy velocity
+      FirstOtherAtom->setAtomicVelocity(TopReplacement->getAtomicVelocity()); // copy velocity
       FirstOtherAtom->FixedIon = TopReplacement->FixedIon;
-      SecondOtherAtom->AtomicVelocity = TopReplacement->AtomicVelocity; // copy velocity
+      SecondOtherAtom->setAtomicVelocity(TopReplacement->getAtomicVelocity()); // copy velocity
       SecondOtherAtom->FixedIon = TopReplacement->FixedIon;
       FirstOtherAtom->father = NULL;  // we are just an added hydrogen with no father
@@ -484 +484 @@
       SecondOtherAtom->setType(1);
       ThirdOtherAtom->setType(1);
-      FirstOtherAtom->AtomicVelocity = TopReplacement->AtomicVelocity; // copy velocity
+      FirstOtherAtom->setAtomicVelocity(TopReplacement->getAtomicVelocity()); // copy velocity
       FirstOtherAtom->FixedIon = TopReplacement->FixedIon;
-      SecondOtherAtom->AtomicVelocity = TopReplacement->AtomicVelocity; // copy velocity
+      SecondOtherAtom->setAtomicVelocity(TopReplacement->getAtomicVelocity()); // copy velocity
       SecondOtherAtom->FixedIon = TopReplacement->FixedIon;
-      ThirdOtherAtom->AtomicVelocity = TopReplacement->AtomicVelocity; // copy velocity
+      ThirdOtherAtom->setAtomicVelocity(TopReplacement->getAtomicVelocity()); // copy velocity
       ThirdOtherAtom->FixedIon = TopReplacement->FixedIon;
       FirstOtherAtom->father = NULL;  //  we are just an added hydrogen with no father