Changeset 08a0f52

Timestamp:

Apr 3, 2012, 8:00:19 AM (13 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:

108968

Parents:

ccb487

git-author:

Frederik Heber <heber@…> (03/13/12 17:36:46)

git-committer:

Frederik Heber <heber@…> (04/03/12 08:00:19)

Message:

AtomInfo has new functions getElement() and getElementNo().

• getElement() shall replace getType() which still returns a pointer instead of a reference, is marked as deprecated.
• getElementNo() is a faster way if only the atomicNumber_t of the atom is desired as no lookup in the World is necessary.

Location:

src/Atom

Files:

• atom_atominfo.cpp (modified) (4 diffs)
• atom_atominfo.hpp (modified) (2 diffs)

src/Atom/atom_atominfo.cpp

@@ -20 +20 @@
 #include "CodePatterns/MemDebug.hpp"
 
+#include "CodePatterns/Verbose.hpp"
+
+#include "atom_atominfo.hpp"
 #include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
 #include "config.hpp"
 #include "Element/element.hpp"
@@ -28 +30 @@
 #include "World.hpp"
 #include "WorldTime.hpp"
-#include "atom_atominfo.hpp"
 
 #include <iomanip>
@@ -44 +45 @@
   AtomicForce.reserve(1);
   AtomicForce.push_back(zeroVec);
+
 };
 
@@ -91 +93 @@
   const element *elem = World::getInstance().getPeriode()->FindElement(AtomicElement);
   return elem;
+}
+
+const element &AtomInfo::getElement() const
+{
+  const element &elem = *World::getInstance().getPeriode()->FindElement(AtomicElement);
+  return elem;
+}
+
+atomicNumber_t AtomInfo::getElementNo() const
+{
+  return AtomicElement;
 }
 

src/Atom/atom_atominfo.hpp

@@ -19 +19 @@
 #endif
 
+#include <boost/function.hpp>
 #include <vector>
 
@@ -53 +54 @@
   virtual void UpdateSteps()=0;
 
+  /** DEPRECATED: Getter for element indicated by AtomicElement.
+   *
+   * \deprecated This function is deprecated, use getElement() instead.
+   *
+   * @return constant pointer to element for AtomicElement
+   */
+  const element *getType() const;
+
+  /** Getter for element indicated by AtomicElement.
+   *
+   * \note Looking up the element requires looking the World instance and is
+   * thus significantly slower than instead just returning the internally
+   * stored atomicNumber_t. So, if possible use getElementNo() instead and
+   * check soundly whether you truely need access to all of element's member
+   * variables.
+   *
+   * @return const reference to element indicated by AtomicElement
+   */
+  const element & getElement() const;
+
   /** Getter for AtomicElement.
    *
-   * @return constant reference to AtomicElement
-   */
-  const element *getType() const;
+   * @return AtomicElement
+   */
+  atomicNumber_t getElementNo() const;
+
   /** Setter for AtomicElement.
    *