Changeset c09f94 for src/Actions

Timestamp:

Apr 29, 2014, 12:42:44 PM (11 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:

0d4168

Parents:

d9f2b3

git-author:

Frederik Heber <heber@…> (08/26/13 22:19:31)

git-committer:

Frederik Heber <heber@…> (04/29/14 12:42:44)

Message:

Transformed FragmentationAutomationAction into a Process.

• Removed MaxSteps parameter in Process' cstor (MaxSteps is not a const member anyway).
• Action preprocessor magic knows new token BASECLASS by which derivation may be switche from Action to Process (defaults to Action).
• FragmentationAutomationAction::performCall() uses start(), stop(), and setMaxSteps().

Location:

src/Actions

Files:

• Action_impl_header.hpp (modified) (2 diffs)
• Action_impl_pre.hpp (modified) (1 diff)
• Calculation_impl.hpp (modified) (1 diff)
• FragmentationAction/FragmentationAction.def (modified) (1 diff)
• FragmentationAction/FragmentationAutomationAction.cpp (modified) (3 diffs)
• FragmentationAction/FragmentationAutomationAction.def (modified) (1 diff)
• FragmentationAction/FragmentationAutomationAction.hpp (modified) (1 diff)
• ManipulateAtomsProcess.cpp (modified) (1 diff)
• Process.cpp (modified) (1 diff)
• Process.hpp (modified) (1 diff)

src/Actions/Action_impl_header.hpp

@@ -194 +194 @@
 };
 
+#if defined BASECLASS
+class ACTION : public BASECLASS {
+#else
 class ACTION : public Action {
+#endif
   #if defined paramtypes && defined paramreferences
   friend void COMMAND(
@@ -271 +275 @@
 #undef MENUPOSITION
 #undef TOKEN
+#undef BASECLASS
 
 #undef DESCRIPTION

src/Actions/Action_impl_pre.hpp

@@ -264 +264 @@
 // =========== constructor ===========
 ACTION::ACTION () :
+#if defined BASECLASS
+  BASECLASS(ActionTraits< ACTION >())
+#else
   Action(ActionTraits< ACTION >())
+#endif
 {}
 

src/Actions/Calculation_impl.hpp

@@ -24 +24 @@
 template<typename T>
 Calculation<T>::Calculation(int _maxSteps, const ActionTrait &_trait) :
-  Process(_maxSteps,_trait),
+  Process(_trait),
   result(0),
   done(false)
-{}
+{
+  setMaxSteps(_maxSteps);
+}
 
 template<typename T>

src/Actions/FragmentationAction/FragmentationAction.def

@@ -47 +47 @@
 #define TOKEN "fragment-molecule"
 
-
 // finally the information stored in the ActionTrait specialization
 #define DESCRIPTION "create for a given molecule into fragments up to given order"

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -73 +73 @@
 #include "World.hpp"
 
+#include <boost/bind.hpp>
+#include <boost/thread.hpp>
 #include <fstream>
 #include <iostream>
@@ -95 +97 @@
 {
   return NULL;
+}
+
+static void updateSteps(Process &p, const size_t step, const size_t total)
+{
+  LOG(1, "There are " << step << " steps out of " << total << " done.");
+  p.setCurrStep(step);
 }
 
@@ -126 +134 @@
 
     // Phase Three: calculate result
-    mpqccontroller.waitforResults(NumberJobs);
+    setMaxSteps(NumberJobs);
+    mpqccontroller.setUpdateHandler(
+        boost::bind(&updateSteps, boost::ref(*this), _1, _2)
+        );
+    start();
+    boost::thread wait_thread(
+        boost::bind(&MPQCFragmentController::waitforResults, boost::ref(mpqccontroller), boost::cref(NumberJobs))
+    );
+    wait_thread.join();
+    stop();
     mpqccontroller.getResults(shortrangedata);
 

src/Actions/FragmentationAction/FragmentationAutomationAction.def

@@ -45 +45 @@
 #define TOKEN "fragment-automation"
 
+// if base class is undefined, it defaults to Action
+#define BASECLASS Process
 
 // finally the information stored in the ActionTrait specialization

src/Actions/FragmentationAction/FragmentationAutomationAction.hpp

@@ -15 +15 @@
 
 
-#include "Actions/Action.hpp"
+#include "Actions/Process.hpp"
 
 #include "FragmentationAutomationAction.def"

src/Actions/ManipulateAtomsProcess.cpp

@@ -48 +48 @@
     AtomDescriptor _descr,
     const ActionTrait &_trait) :
-  Process(0,_trait),
+  Process(_trait),
   descr(_descr),
   operation(_operation)

src/Actions/Process.cpp

@@ -41 +41 @@
 using namespace MoleCuilder;
 
-Process::Process(int _maxSteps, const ActionTrait &_trait) :
+Process::Process(const ActionTrait &_trait) :
   Action(_trait),
   Observable("Process"),
-  maxSteps(_maxSteps),
+  maxSteps(0),
   active(false),
   starts(false),

src/Actions/Process.hpp

@@ -51 +51 @@
 {
 public:
-  Process(int _maxSteps, const ActionTrait &_trait);
+  Process(const ActionTrait &_trait);
   virtual ~Process();