Changeset dc11c9

Timestamp:

Jul 22, 2010, 2:08:22 PM (15 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:

7067bd6

Parents:

ee86a0

Message:

Made the id-pools in the World use range objects

Location:

src

Files:

• World.cpp (modified) (12 diffs)
• World.hpp (modified) (3 diffs)

src/World.cpp

@@ -234 +234 @@
     atomIdPool_t::iterator iter=atomIdPool.begin();
     atomId_t id = iter->first;
-    pair<atomId_t,atomId_t> newRange = make_pair(id+1,iter->second);
+    range<atomId_t> newRange = makeRange(id+1,iter->last);
     // we wont use this iterator anymore, so we don't care about invalidating
     atomIdPool.erase(iter);
-    if(newRange.first<newRange.second){
+    if(newRange.first<newRange.last){
       atomIdPool.insert(newRange);
     }
@@ -247 +247 @@
 
 void World::releaseAtomId(atomId_t id){
-  atomIdPool.insert(make_pair(id,id+1));
+  atomIdPool.insert(makeRange(id,id+1));
   defragAtomIdPool();
 }
@@ -253 +253 @@
 bool World::reserveAtomId(atomId_t id){
   if(id>=currAtomId ){
-    pair<atomId_t,atomId_t> newRange = make_pair(currAtomId,id);
-    if(newRange.first<newRange.second){
+    range<atomId_t> newRange = makeRange(currAtomId,id);
+    if(newRange.first<newRange.last){
       atomIdPool.insert(newRange);
     }
@@ -263 +263 @@
   // look for a range that matches the request
   for(atomIdPool_t::iterator iter=atomIdPool.begin();iter!=atomIdPool.end();++iter){
-    if(iter->first>id){
-      // we have coverd all available ranges... nothing to be found here
+    if(iter->isBefore(id)){
+      // we have covered all available ranges... nothing to be found here
       break;
     }
     // no need to check first, since it has to be <=id, since otherwise we would have broken out
-    if(iter->second > id){
+    if(!iter->isBeyond(id)){
       // we found a matching range... get the id from this range
 
       // split up this range at the point of id
-      pair<atomId_t,atomId_t> bottomRange = make_pair(iter->first,id);
-      pair<atomId_t,atomId_t> topRange = make_pair(id+1,iter->second);
+      range<atomId_t> bottomRange = makeRange(iter->first,id);
+      range<atomId_t> topRange = makeRange(id+1,iter->last);
       // remove this range
       atomIdPool.erase(iter);
-      if(bottomRange.first<bottomRange.second){
+      if(bottomRange.first<bottomRange.last){
         atomIdPool.insert(bottomRange);
       }
-      if(topRange.first<topRange.second){
+      if(topRange.first<topRange.last){
         atomIdPool.insert(topRange);
       }
@@ -301 +301 @@
     atomIdPool_t::iterator next = iter;
     next++;
-    if(next!=atomIdPool.end() && (next->first==iter->second)){
+    if(next!=atomIdPool.end() && (next->first==iter->last)){
       // merge the two ranges
-      pair<atomId_t,atomId_t> newRange = make_pair(iter->first,next->second);
+      range<atomId_t> newRange = makeRange(iter->first,next->last);
       atomIdPool.erase(iter);
       atomIdPool.erase(next);
@@ -317 +317 @@
     atomIdPool_t::iterator iter = atomIdPool.end();
     iter--;
-    if(iter->second==currAtomId){
+    if(iter->last==currAtomId){
       currAtomId=iter->first;
       atomIdPool.erase(iter);
@@ -333 +333 @@
     moleculeIdPool_t::iterator iter=moleculeIdPool.begin();
     moleculeId_t id = iter->first;
-    pair<moleculeId_t,moleculeId_t> newRange = make_pair(id+1,iter->second);
+    range<moleculeId_t> newRange = makeRange(id+1,iter->last);
     // we wont use this iterator anymore, so we don't care about invalidating
     moleculeIdPool.erase(iter);
-    if(newRange.first<newRange.second){
+    if(newRange.first<newRange.last){
       moleculeIdPool.insert(newRange);
     }
@@ -346 +346 @@
 
 void World::releaseMoleculeId(moleculeId_t id){
-  moleculeIdPool.insert(make_pair(id,id+1));
+  moleculeIdPool.insert(makeRange(id,id+1));
   defragMoleculeIdPool();
 }
@@ -352 +352 @@
 bool World::reserveMoleculeId(moleculeId_t id){
   if(id>=currMoleculeId ){
-    pair<moleculeId_t,moleculeId_t> newRange = make_pair(currMoleculeId,id);
-    if(newRange.first<newRange.second){
+    range<moleculeId_t> newRange = makeRange(currMoleculeId,id);
+    if(newRange.first<newRange.last){
       moleculeIdPool.insert(newRange);
     }
@@ -362 +362 @@
   // look for a range that matches the request
   for(moleculeIdPool_t::iterator iter=moleculeIdPool.begin();iter!=moleculeIdPool.end();++iter){
-    if(iter->first>id){
+    if(iter->isBefore(id)){
       // we have coverd all available ranges... nothing to be found here
       break;
     }
     // no need to check first, since it has to be <=id, since otherwise we would have broken out
-    if(iter->second > id){
+    if(!iter->isBeyond(id)){
       // we found a matching range... get the id from this range
 
       // split up this range at the point of id
-      pair<moleculeId_t,moleculeId_t> bottomRange = make_pair(iter->first,id);
-      pair<moleculeId_t,moleculeId_t> topRange = make_pair(id+1,iter->second);
+      range<moleculeId_t> bottomRange = makeRange(iter->first,id);
+      range<moleculeId_t> topRange = makeRange(id+1,iter->last);
       // remove this range
       moleculeIdPool.erase(iter);
-      if(bottomRange.first<bottomRange.second){
+      if(bottomRange.first<bottomRange.last){
         moleculeIdPool.insert(bottomRange);
       }
-      if(topRange.first<topRange.second){
+      if(topRange.first<topRange.last){
         moleculeIdPool.insert(topRange);
       }
@@ -400 +400 @@
     moleculeIdPool_t::iterator next = iter;
     next++;
-    if(next!=moleculeIdPool.end() && (next->first==iter->second)){
+    if(next!=moleculeIdPool.end() && (next->first==iter->last)){
       // merge the two ranges
-      pair<moleculeId_t,moleculeId_t> newRange = make_pair(iter->first,next->second);
+      range<moleculeId_t> newRange = makeRange(iter->first,next->last);
       moleculeIdPool.erase(iter);
       moleculeIdPool.erase(next);
@@ -416 +416 @@
     moleculeIdPool_t::iterator iter = moleculeIdPool.end();
     iter--;
-    if(iter->second==currMoleculeId){
+    if(iter->last==currMoleculeId){
       currMoleculeId=iter->first;
       moleculeIdPool.erase(iter);

src/World.hpp

@@ -24 +24 @@
 #include "Patterns/Singleton.hpp"
 #include "Patterns/ObservedContainer.hpp"
+#include "Helpers/Range.hpp"
 
 // include config.h
@@ -354 +355 @@
   AtomSet atoms;
   AtomSet selectedAtoms;
-  typedef std::set<std::pair<atomId_t, atomId_t> > atomIdPool_t;
+  typedef std::set<range<atomId_t> > atomIdPool_t;
   /**
    * stores the pool for all available AtomIds below currAtomId
@@ -367 +368 @@
   MoleculeSet molecules;
   MoleculeSet selectedMolecules;
-  typedef std::set<std::pair<moleculeId_t, moleculeId_t> > moleculeIdPool_t;
+  typedef std::set<range<atomId_t> > moleculeIdPool_t;
   /**
    * stores the pool for all available AtomIds below currAtomId