Changeset 607eab for src/bondgraph.cpp

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.cpp (modified) (2 diffs)

src/bondgraph.cpp ¶

@@ -97 +97 @@
 }
 
-void BondGraph::CovalentMinMaxDistance(
+range<double> BondGraph::CovalentMinMaxDistance(
     const element * const Walker,
-    const element * const OtherWalker,
-    range<double> &MinMaxDistance) const
-{
+    const element * const OtherWalker) const
+{
+  range<double> MinMaxDistance(0.,0.);
   MinMaxDistance.first = OtherWalker->getCovalentRadius() + Walker->getCovalentRadius();
   MinMaxDistance.first *= (IsAngstroem) ? 1. : 1. / AtomicLengthToAngstroem;
   MinMaxDistance.last = MinMaxDistance.first + BondThreshold;
   MinMaxDistance.first -= BondThreshold;
-}
-
-void BondGraph::BondLengthMatrixMinMaxDistance(
+  return MinMaxDistance;
+}
+
+range<double> BondGraph::BondLengthMatrixMinMaxDistance(
     const element * const Walker,
-    const element * const OtherWalker,
-    range<double> &MinMaxDistance) const
+    const element * const OtherWalker) const
 {
   ASSERT(BondLengthMatrix, "BondGraph::BondLengthMatrixMinMaxDistance() called without NULL BondLengthMatrix.");
   ASSERT(Walker, "BondGraph::BondLengthMatrixMinMaxDistance() - illegal element given.");
   ASSERT(OtherWalker, "BondGraph::BondLengthMatrixMinMaxDistance() - illegal other element given.");
+  range<double> MinMaxDistance(0.,0.);
   MinMaxDistance.first = GetBondLength(Walker->getAtomicNumber()-1, OtherWalker->getAtomicNumber()-1);
   MinMaxDistance.first *= (IsAngstroem) ? 1. : 1. / AtomicLengthToAngstroem;
   MinMaxDistance.last = MinMaxDistance.first + BondThreshold;
   MinMaxDistance.first -= BondThreshold;
-}
-
-void BondGraph::getMinMaxDistance(
+  return MinMaxDistance;
+}
+
+range<double> BondGraph::getMinMaxDistance(
     const element * const Walker,
-    const element * const OtherWalker,
-    range<double> &MinMaxDistance) const
-{
+    const element * const OtherWalker) const
+{
+  range<double> MinMaxDistance(0.,0.);
   if (BondLengthMatrix == NULL) {// safety measure if no matrix has been parsed yet
     LOG(2, "INFO: Using Covalent radii criterion for [min,max) distances.");
-    CovalentMinMaxDistance(Walker, OtherWalker, MinMaxDistance);
+    MinMaxDistance = CovalentMinMaxDistance(Walker, OtherWalker);
   } else {
     LOG(2, "INFO: Using Covalent radii criterion for [min,max) distances.");
-    BondLengthMatrixMinMaxDistance(Walker, OtherWalker, MinMaxDistance);
-  }
-}
-
-void BondGraph::getMinMaxDistance(
+    MinMaxDistance = BondLengthMatrixMinMaxDistance(Walker, OtherWalker);
+  }
+  return MinMaxDistance;
+}
+
+range<double> BondGraph::getMinMaxDistance(
     const BondedParticle * const Walker,
-    const BondedParticle * const OtherWalker,
-    range<double> &MinMaxDistance) const
-{
-  getMinMaxDistance(Walker->getType(), OtherWalker->getType(),MinMaxDistance);
-}
-
-void BondGraph::getMinMaxDistanceSquared(
+    const BondedParticle * const OtherWalker) const
+{
+  return getMinMaxDistance(Walker->getType(), OtherWalker->getType());
+}
+
+range<double> BondGraph::getMinMaxDistanceSquared(
     const BondedParticle * const Walker,
-    const BondedParticle * const OtherWalker,
-    range<double> &MinMaxDistance) const
+    const BondedParticle * const OtherWalker) const
 {
   // use non-squared version
-  getMinMaxDistance(Walker, OtherWalker,MinMaxDistance);
+  range<double> MinMaxDistance(getMinMaxDistance(Walker, OtherWalker));
   // and square
   MinMaxDistance.first *= MinMaxDistance.first;
   MinMaxDistance.last *= MinMaxDistance.last;
+  return MinMaxDistance;
 }
 
@@ -189 +191 @@
                         ASSERT(OtherWalker != NULL,
                             "BondGraph::CreateAdjacency() - TesselPoint that was not an atom retrieved from LinkedNode");
-                        range<double> MinMaxDistanceSquared(0.,0.);
-                        getMinMaxDistanceSquared(Walker, OtherWalker, MinMaxDistanceSquared);
+                        const range<double> MinMaxDistanceSquared(
+                            getMinMaxDistanceSquared(Walker, OtherWalker));
                         const double distance = domain.periodicDistanceSquared(OtherWalker->getPosition(),Walker->getPosition());
                         LOG(2, "INFO: Checking squared distance " << distance << " against typical bond length of " << MinMaxDistanceSquared << ".");