Changeset 7c4e29

Timestamp:

Feb 19, 2010, 11:49:42 AM (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:

afb47f

Parents:

b2cfdb

git-author:

Tillmann Crueger <crueger@…> (02/19/10 11:31:39)

git-committer:

Tillmann Crueger <crueger@…> (02/19/10 11:49:42)

Message:

Added a class that allows constructing Processes that have a result

Location:

src

Files:

• Actions/Calculation.hpp (added)
• Actions/Calculation_impl.hpp (added)
• Actions/Process.cpp (modified) (3 diffs)
• Actions/Process.hpp (modified) (1 diff)
• Makefile.am (modified) (1 diff)
• World.cpp (modified) (6 diffs)
• World.hpp (modified) (5 diffs)
• unittests/Makefile.am (modified) (2 diffs)

src/Actions/Process.cpp

@@ -38 +38 @@
 
 int Process::getCurrStep(){
+  OBSERVE;
   return currStep;
+}
+
+void Process::setCurrStep(int _currStep){
+  currStep = _currStep;
 }
 
@@ -47 +52 @@
     return 0;
 }
+
 int Process::getMaxSteps(){
   return maxSteps;
 }
 
+void Process::setMaxSteps(int _maxSteps){
+  maxSteps = _maxSteps;
+}
 
 void Process::start(){
@@ -69 +78 @@
   starts = false;
 }
+
 void Process::step(){
   OBSERVE;
   currStep++;
 }
+
 void Process::stop(){
   stops = true;

src/Actions/Process.hpp

@@ -29 +29 @@
   bool  doesStop();
   int   getCurrStep();
+  void  setCurrStep(int _currStep);
   float getDoneRatio();
   int   getMaxSteps();
+  void  setMaxSteps(int _maxSteps);
 
 protected:

src/Makefile.am

@@ -8 +8 @@
 ANALYSISHEADER = analysis_bonds.hpp analysis_correlation.hpp
 
-ACTIONSSOURCE = Actions/Action.cpp Actions/Process.cpp Actions/MethodAction.cpp Actions/ActionSequence.cpp Actions/MakroAction.cpp Actions/ErrorAction.cpp Actions/small_actions.cpp Actions/ActionRegistry.cpp 
-ACTIONSHEADER = Actions/Action.hpp Actions/Process.hpp Actions/MethodAction.hpp Actions/ActionSequence.hpp Actions/MakroAction.hpp Actions/ErrorAction.hpp Actions/small_actions.hpp Actions/ActionRegistry.hpp
+ACTIONSSOURCE = Actions/Action.cpp Actions/Process.cpp Actions/MethodAction.cpp Actions/ActionSequence.cpp Actions/MakroAction.cpp Actions/ErrorAction.cpp Actions/small_actions.cpp Actions/ManipulateAtomsProcess.cpp Actions/ActionRegistry.cpp 
+ACTIONSHEADER = Actions/Action.hpp Actions/Process.hpp Actions/Calculation.hpp Actions/Calculation_impl.hpp Actions/MethodAction.hpp Actions/ActionSequence.hpp Actions/MakroAction.hpp Actions/ErrorAction.hpp Actions/small_actions.hpp Actions/ManipulateAtomsProcess.hpp Actions/ActionRegistry.hpp
 
 PATTERNSOURCE = Patterns/Observer.cpp

src/World.cpp

@@ -13 +13 @@
 #include "Descriptors/AtomDescriptor.hpp"
 #include "Descriptors/AtomDescriptor_impl.hpp"
+#include "Actions/ManipulateAtomsProcess.hpp"
 
 using namespace std;
@@ -47 +48 @@
 }
 
+
+ManipulateAtomsProcess* World::manipulateAtoms(boost::function<void(atom*)> op,std::string name,AtomDescriptor descr){
+  return new ManipulateAtomsProcess(op, descr,name,true);
+}
+
 /******************************* Iterators ********************************/
+
+World::AtomIterator::AtomIterator(){
+  state = World::get()->atomEnd();
+}
 
 World::AtomIterator::AtomIterator(AtomDescriptor _descr, World* _world) :
     descr(_descr.get_impl()),
-    world(_world)
+    world(_world),
+    index(0)
 {
   state = world->atoms.begin();
@@ -59 +70 @@
 World::AtomIterator::AtomIterator(const AtomIterator& rhs) :
     state(rhs.state),
-    descr(rhs.descr)
+    descr(rhs.descr),
+    index(rhs.index),
+    world(rhs.world)
   {}
 
+World::AtomIterator& World::AtomIterator::operator=(const AtomIterator& rhs)
+{
+  if(&rhs!=this){
+    state=rhs.state;
+    descr=rhs.descr;
+    index=rhs.index;
+    world=rhs.world;
+  }
+  return *this;
+}
+
 World::AtomIterator& World::AtomIterator::operator++(){
+  ++state;
+  ++index;
   advanceState();
+  return *this;
+}
+
+World::AtomIterator World::AtomIterator::operator++(int){
+  AtomIterator res(*this);
+  ++(*this);
+  return res;
 }
 
@@ -70 +103 @@
 }
 
+bool World::AtomIterator::operator==(const World::AtomList::iterator& rhs){
+  return state==rhs;
+}
+
 bool World::AtomIterator::operator!=(const AtomIterator& rhs){
   return state!=rhs.state;
 }
 
+bool World::AtomIterator::operator!=(const World::AtomList::iterator& rhs){
+  return state!=rhs;
+}
+
 atom* World::AtomIterator::operator*(){
   return (*state).second;
@@ -79 +120 @@
 
 void World::AtomIterator::advanceState(){
-  while(state!=world->atoms.end() && !descr->predicate(*state))
-    state++;
+  while((state!=world->atoms.end()) && (!descr->predicate(*state))){
+    ++state;
+    ++index;
+  }
+}
+
+int World::AtomIterator::getCount(){
+  return index;
 }
 
 World::AtomIterator World::getAtomIter(AtomDescriptor descr){
   return AtomIterator(descr,this);
+}
+
+World::AtomList::iterator World::atomEnd(){
+  return atoms.end();
 }
 
@@ -98 +149 @@
     dummyId(0),
     periode(new periodentafel),
-    molecules_deprecated(new MoleculeListClass)
+    molecules_deprecated(new MoleculeListClass),
+    atoms()
 {
   molecules_deprecated->signOn(this);

src/World.hpp

@@ -9 +9 @@
 #define WORLD_HPP_
 
-#include <boost/thread.hpp>
+#include <string>
 #include <map>
 #include <vector>
 #include <set>
+#include <boost/thread.hpp>
 #include <boost/shared_ptr.hpp>
+
 
 #include "Patterns/Observer.hpp"
@@ -25 +27 @@
 class AtomDescriptor;
 class AtomDescriptor_impl;
+class ManipulateAtomsProcess;
 
 class World : public Observable
@@ -30 +33 @@
 friend class AtomDescriptor_impl;
 friend class AtomDescriptor;
+
+friend class ManipulateAtomsProcess;
 
 typedef std::map<int,atom*> AtomList;
@@ -45 +50 @@
   molecule *createMolecule();
 
+  ManipulateAtomsProcess* manipulateAtoms(boost::function<void(atom*)>,std::string,AtomDescriptor);
+
 protected:
   /**** Iterators to use internal data structures */
   class AtomIterator {
   public:
+    AtomIterator();
     AtomIterator(AtomDescriptor, World*);
     AtomIterator(const AtomIterator&);
-    AtomIterator& operator++();
+    AtomIterator& operator=(const AtomIterator&);
+    AtomIterator& operator++();     // prefix
+    AtomIterator  operator++(int);  // postfix with dummy parameter
     bool operator==(const AtomIterator&);
+    bool operator==(const AtomList::iterator&);
     bool operator!=(const AtomIterator&);
+    bool operator!=(const AtomList::iterator&);
     atom* operator*();
+
+    int getCount();
   protected:
     void advanceState();
@@ -60 +74 @@
     AtomList::iterator state;
     boost::shared_ptr<AtomDescriptor_impl>  descr;
+    int index;
   };
 
   AtomIterator getAtomIter(AtomDescriptor descr);
+  AtomList::iterator atomEnd();
 
 private:

src/unittests/Makefile.am

@@ -30 +30 @@
   CacheableTest \
   DescriptorUnittest \
+  manipulateAtomsTest \
   ${MENUTESTS}  
     
@@ -109 +110 @@
 
 DescriptorUnittest_SOURCES = DescriptorUnittest.cpp DescriptorUnittest.hpp
-DescriptorUnittest_LDADD = ${ALLLIBS} 
+DescriptorUnittest_LDADD = ${ALLLIBS}
+
+manipulateAtomsTest_SOURCES = manipulateAtomsTest.cpp manipulateAtomsTest.hpp
+manipulateAtomsTest_LDADD = ${ALLLIBS}
 
 #AUTOMAKE_OPTIONS = parallel-tests