Changeset bce72c for src/atom.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/atom.cpp (modified) (3 diffs)

src/atom.cpp

@@ -54 +54 @@
   setType(pointer->getType());  // copy element of atom
   setPosition(pointer->getPosition()); // copy coordination
-  AtomicVelocity = pointer->AtomicVelocity; // copy velocity
+  setAtomicVelocity(pointer->getAtomicVelocity()); // copy velocity
   FixedIon = pointer->FixedIon;
 };
@@ -153 +153 @@
     *out << at(0) << "\t" << at(1) << "\t" << at(2);
     *out << "\t" << FixedIon;
-    if (AtomicVelocity.Norm() > MYEPSILON)
-      *out << "\t" << scientific << setprecision(6) << AtomicVelocity[0] << "\t" << AtomicVelocity[1] << "\t" << AtomicVelocity[2] << "\t";
+    if (getAtomicVelocity().Norm() > MYEPSILON)
+      *out << "\t" << scientific << setprecision(6) << getAtomicVelocity()[0] << "\t" << getAtomicVelocity()[1] << "\t" << getAtomicVelocity()[2] << "\t";
     if (comment != NULL)
       *out << " # " << comment << endl;
@@ -180 +180 @@
     *out << at(0) << "\t" << at(1) << "\t" << at(2);
     *out << "\t" << FixedIon;
-    if (AtomicVelocity.Norm() > MYEPSILON)
-      *out << "\t" << scientific << setprecision(6) << AtomicVelocity[0] << "\t" << AtomicVelocity[1] << "\t" << AtomicVelocity[2] << "\t";
+    if (getAtomicVelocity().Norm() > MYEPSILON)
+      *out << "\t" << scientific << setprecision(6) << getAtomicVelocity()[0] << "\t" << getAtomicVelocity()[1] << "\t" << getAtomicVelocity()[2] << "\t";
     if (comment != NULL)
       *out << " # " << comment << endl;