Changeset cff66c for src/bondgraph.cpp

Timestamp:

Mar 1, 2011, 1:17:08 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:

607eab

Parents:

111f4a

git-author:

Frederik Heber <heber@…> (02/28/11 15:16:58)

git-committer:

Frederik Heber <heber@…> (03/01/11 13:17:08)

Message:

Removed bool is Angstroem from all BondGraph::...() member functions.

• we set IsAngstroem in constructor, and that's it.

File:

• src/bondgraph.cpp (modified) (6 diffs)

src/bondgraph.cpp

@@ -100 +100 @@
     const element * const Walker,
     const element * const OtherWalker,
-    range<double> &MinMaxDistance,
-    bool IsAngstroem) const
+    range<double> &MinMaxDistance) const
 {
   MinMaxDistance.first = OtherWalker->getCovalentRadius() + Walker->getCovalentRadius();
@@ -112 +111 @@
     const element * const Walker,
     const element * const OtherWalker,
-    range<double> &MinMaxDistance,
-    bool IsAngstroem) const
+    range<double> &MinMaxDistance) const
 {
   ASSERT(BondLengthMatrix, "BondGraph::BondLengthMatrixMinMaxDistance() called without NULL BondLengthMatrix.");
@@ -127 +125 @@
     const element * const Walker,
     const element * const OtherWalker,
-    range<double> &MinMaxDistance,
-    bool IsAngstroem) const
+    range<double> &MinMaxDistance) const
 {
   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, IsAngstroem);
+    CovalentMinMaxDistance(Walker, OtherWalker, MinMaxDistance);
   } else {
     LOG(2, "INFO: Using Covalent radii criterion for [min,max) distances.");
-    BondLengthMatrixMinMaxDistance(Walker, OtherWalker, MinMaxDistance, IsAngstroem);
+    BondLengthMatrixMinMaxDistance(Walker, OtherWalker, MinMaxDistance);
   }
 }
@@ -142 +139 @@
     const BondedParticle * const Walker,
     const BondedParticle * const OtherWalker,
-    range<double> &MinMaxDistance,
-    bool IsAngstroem) const
-{
-  getMinMaxDistance(Walker->getType(), OtherWalker->getType(),MinMaxDistance, IsAngstroem);
+    range<double> &MinMaxDistance) const
+{
+  getMinMaxDistance(Walker->getType(), OtherWalker->getType(),MinMaxDistance);
 }
 
@@ -151 +147 @@
     const BondedParticle * const Walker,
     const BondedParticle * const OtherWalker,
-    range<double> &MinMaxDistance,
-    bool IsAngstroem) const
+    range<double> &MinMaxDistance) const
 {
   // use non-squared version
-  getMinMaxDistance(Walker, OtherWalker,MinMaxDistance, IsAngstroem);
+  getMinMaxDistance(Walker, OtherWalker,MinMaxDistance);
   // and square
   MinMaxDistance.first *= MinMaxDistance.first;
@@ -195 +190 @@
                             "BondGraph::CreateAdjacency() - TesselPoint that was not an atom retrieved from LinkedNode");
                         range<double> MinMaxDistanceSquared(0.,0.);
-                        getMinMaxDistanceSquared(Walker, OtherWalker, MinMaxDistanceSquared, IsAngstroem);
+                        getMinMaxDistanceSquared(Walker, OtherWalker, MinMaxDistanceSquared);
                         const double distance = domain.periodicDistanceSquared(OtherWalker->getPosition(),Walker->getPosition());
                         LOG(2, "INFO: Checking squared distance " << distance << " against typical bond length of " << MinMaxDistanceSquared << ".");