Changeset 056e70 for src/atom_atominfo.hpp

Timestamp:

Feb 24, 2011, 5:56:03 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:

6b020f

Parents:

6625c3

Message:

Suffixed getters and setters for AtomInfo trajecories with AtStep.

• AtomInfo:: getters are now const members
• added lots of ASSERTS to getters with time step to assure no out-of-bounds access.

File:

• src/atom_atominfo.hpp (modified) (8 diffs)

src/atom_atominfo.hpp

@@ -64 +64 @@
    * @return constant reference to AtomicVelocity
    */
-  Vector& getAtomicVelocity();
-  /** Getter for AtomicVelocity.
-   *
-   * @param _step time step to return
-   * @return constant reference to AtomicVelocity
-   */
-  Vector& getAtomicVelocity(const int _step);
+//  Vector& getAtomicVelocity();
+  /** Getter for AtomicVelocity.
+   *
+   * @param _step time step to return
+   * @return constant reference to AtomicVelocity
+   */
+//  Vector& getAtomicVelocity(const int _step);
   /** Getter for AtomicVelocity.
    *
@@ -83 +83 @@
    * @return constant reference to AtomicVelocity
    */
-  const Vector& getAtomicVelocity(const int _step) const;
+  const Vector& getAtomicVelocityAtStep(const int _step) const;
   /** Setter for AtomicVelocity.
    *
@@ -96 +96 @@
    * @param _newvelocity new velocity to set
    */
-  void setAtomicVelocity(const int _step, const Vector &_newvelocity);
+  void setAtomicVelocityAtStep(const int _step, const Vector &_newvelocity);
 
   /** Getter for AtomicForce.
@@ -110 +110 @@
    * @return constant reference to AtomicForce
    */
-  const Vector& getAtomicForce(const int _step) const;
+  const Vector& getAtomicForceAtStep(const int _step) const;
   /** Setter for AtomicForce.
    *
@@ -123 +123 @@
    * @param _newvelocity new force vector to set
    */
-  void setAtomicForce(const int _step, const Vector &_newforce);
+  void setAtomicForceAtStep(const int _step, const Vector &_newforce);
 
   /** Getter for FixedIon.
@@ -165 +165 @@
    * @return atomic position at time step _step
    */
-  const Vector& atStep(size_t i, int _step) const;
+  const double& atStep(size_t i, int _step) const;
   /** Setter for AtomicPosition.
    *
@@ -193 +193 @@
    * @return atomic position at time step _step
    */
-  const Vector& getPosition(int _step) const;
+  const Vector& getPositionAtStep(int _step) const;
 
   // Assignment operator
@@ -208 +208 @@
    * @param _vector new position to set for time step _step
    */
-  void setPosition(int _step, const Vector& _vector);
+  void setPositionAtStep(int _step, const Vector& _vector);
   class VectorInterface &operator=(const Vector& _vector);