Changeset d8a0ec

Timestamp:

Jul 22, 2010, 11:11:40 AM (14 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

3d27e6

Parents:

e24c78

git-author:

Tillmann Crueger <crueger@…> (07/22/10 09:17:45)

git-committer:

Tillmann Crueger <crueger@…> (07/22/10 11:11:40)

Message:

Made the Formula array resize itself in both directions

• resizing the array to its smallest form helps speed up comparison of formulas and keeps the STL-equal algorithm from running over vector boundaries

Location:

src

Files:

• Formula.cpp (modified) (4 diffs)
• Formula.hpp (modified) (1 diff)

src/Formula.cpp

@@ -159 +159 @@
   if(!elementCounts[Z-1]){
     numElements--;
+    // resize the Array if this was at the last position
+    if(Z==elementCounts.size()){
+      // find the first element from the back that is not equal to zero
+      set_t::reverse_iterator riter = find_if(elementCounts.rbegin(),
+                                              elementCounts.rend(),
+                                              bind1st(not_equal_to<mapped_type>(),0));
+      // see how many elements are in this range
+      set_t::reverse_iterator::difference_type diff = riter - elementCounts.rbegin();
+      elementCounts.resize(elementCounts.size()-diff);
+    }
   }
 }
@@ -210 +220 @@
   // quick check... number of elements used
   if(numElements != rhs.numElements){
+    return false;
+  }
+  // second quick check, size of vectors (== last element in formula)
+  if(elementCounts.size()!=rhs.elementCounts.size()){
     return false;
   }
@@ -229 +243 @@
 }
 Formula::const_iterator Formula::begin() const{
-  return const_iterator(elementCounts,0);
+  // this is the only place where this is needed, so this is better than making it mutable
+  return const_iterator(const_cast<set_t&>(elementCounts),0);
 }
 Formula::iterator Formula::end(){
@@ -235 +250 @@
 }
 Formula::const_iterator Formula::end() const{
-  return const_iterator(elementCounts);
+  // this is the only place where this is needed, so this is better than making it mutable
+  return const_iterator(const_cast<set_t&>(elementCounts));
 }
 

src/Formula.hpp

@@ -98 +98 @@
 
 private:
-  mutable set_t elementCounts; // we might need to resize even at const places
+  // this contains all counts of elements in the formula
+  // the size of the actual structure might be used in comparisons
+  // so be sure not to keep any zero elements at the end
+  // e.g. {5;4;0;0;0;2;1} or {0;1;0;0;2} are ok, but {1;2;3;0;0;0} is bad
+  set_t elementCounts;
   unsigned int numElements;
 };