Changeset 443547 for src

Timestamp:

Feb 24, 2011, 6:21:47 PM (14 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:

fb0b62

Parents:

b1a5d9

git-author:

Frederik Heber <heber@…> (02/12/11 18:29:48)

git-committer:

Frederik Heber <heber@…> (02/24/11 18:21:47)

Message:

AtomInfo: AtomicPosition, ..Velocity, ..Force are protected to allow inheriting classes access.

• This is necessary for atom::clone() have access to full trajectory.

Location:

src

Files:

• atom.cpp (modified) (1 diff)
• atom_atominfo.hpp (modified) (1 diff)

src/atom.cpp

@@ -53 +53 @@
 {
   setType(pointer->getType());  // copy element of atom
-  setPosition(pointer->getPosition()); // copy coordination
-  setAtomicVelocity(pointer->getAtomicVelocity()); // copy velocity
+  AtomicPosition = pointer->AtomicPosition; // copy trajectory of coordination
+  AtomicVelocity = pointer->AtomicVelocity; // copy trajectory of velocity
+  AtomicForce = pointer->AtomicForce;
   setFixedIon(pointer->getFixedIon());
 };

src/atom_atominfo.hpp

@@ -241 +241 @@
   std::ostream & operator << (std::ostream &ost) const;
 
-private:
+protected:
+  // make these protected only such that deriving atom class still has full
+  // access needed for clone and alike
   std::vector<Vector> AtomicPosition;       //!< coordinate vector of atom, giving last position within cell
   std::vector<Vector> AtomicVelocity;       //!< velocity vector of atom, giving last velocity within cell
   std::vector<Vector> AtomicForce;       //!< Force vector of atom, giving last force within cell
 
+private:
   const element *AtomicElement;  //!< pointing to element
   bool FixedIon;