Changeset 607eab for src/bondgraph.hpp

Timestamp:

Mar 1, 2011, 1:17:09 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:

632508

Parents:

cff66c

git-author:

Frederik Heber <heber@…> (02/28/11 16:06:03)

git-committer:

Frederik Heber <heber@…> (03/01/11 13:17:09)

Message:

BondGraph::...MinMaxDistance() now return range<double> instead of ref as parameter.

File:

• src/bondgraph.hpp (modified) (5 diffs)

src/bondgraph.hpp

@@ -92 +92 @@
           otheriter != PresentElements.end();
           ++otheriter) {
-        range<double> MinMaxDistance(0.,0.);
-        getMinMaxDistance((*iter),(*otheriter), MinMaxDistance);
+        const range<double> MinMaxDistance(getMinMaxDistance((*iter),(*otheriter)));
         if (MinMaxDistance.last > max_distance)
           max_distance = MinMaxDistance.last;
@@ -105 +104 @@
    * \param *Walker first BondedParticle
    * \param *OtherWalker second BondedParticle
-   * \param &MinMaxDistance Range for interval on return
-   */
-  void getMinMaxDistance(
+   * \return Range with bond interval
+   */
+  range<double> getMinMaxDistance(
       const BondedParticle * const Walker,
-      const BondedParticle * const OtherWalker,
-      range<double> &MinMaxDistance) const;
+      const BondedParticle * const OtherWalker) const;
 
   /** Returns SQUARED bond criterion for given pair based on a bond length matrix.
@@ -117 +115 @@
    * \param *Walker first BondedParticle
    * \param *OtherWalker second BondedParticle
-   * \param &MinMaxDistance Range for interval on return
-   */
-  void getMinMaxDistanceSquared(
+   * \return Range with bond interval
+   */
+  range<double> getMinMaxDistanceSquared(
       const BondedParticle * const Walker,
-      const BondedParticle * const OtherWalker,
-      range<double> &MinMaxDistance) const;
+      const BondedParticle * const OtherWalker) const;
 
   /** Creates the adjacency list for a given \a Range of iterable atoms.
@@ -319 +316 @@
    * \param *Walker first BondedParticle
    * \param *OtherWalker second BondedParticle
-   * \param &MinMaxDistance Range for interval on return
-   */
-  void getMinMaxDistance(
+   * \return Range with bond interval
+   */
+  range<double> getMinMaxDistance(
       const element * const Walker,
-      const element * const OtherWalker,
-      range<double> &MinMaxDistance) const;
+      const element * const OtherWalker) const;
 
   /** Returns bond criterion for given pair of elements based on a bond length matrix.
@@ -331 +327 @@
    * \param *Walker first element
    * \param *OtherWalker second element
-   * @param MinMaxDistance reference to range type set on return
-   */
-  void BondLengthMatrixMinMaxDistance(
+   * \return Range with bond interval
+   */
+  range<double> BondLengthMatrixMinMaxDistance(
       const element * const Walker,
-      const element * const OtherWalker,
-      range<double> &MinMaxDistance) const;
+      const element * const OtherWalker) const;
 
   /** Returns bond criterion for given pair of elements based on covalent radius.
    * \param *Walker first element
    * \param *OtherWalker second element
-   * @param MinMaxDistance reference to range type set on return
-   */
-  void CovalentMinMaxDistance(
+   * \return Range with bond interval
+   */
+  range<double> CovalentMinMaxDistance(
       const element * const Walker,
-      const element * const OtherWalker,
-      range<double> &MinMaxDistance) const;
+      const element * const OtherWalker) const;