Changeset 503acc1

Timestamp:

Apr 15, 2013, 10:30:31 AM (12 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:

0cd8cf

Parents:

bae7bc

git-author:

Frederik Heber <heber@…> (03/06/13 19:51:06)

git-committer:

Frederik Heber <heber@…> (04/15/13 10:30:31)

Message:

MPQCJob and MPQCData now have bool to decide whether to sample electron density or not.

• this passes on DoLongRange from FragmentationAutomationAction.
• MPQCFragmentController::addJobsFromQueue() now does some more manipulation besides changing the id to something valid.
• using boost::polymorphic_downcast and boost/cast.hpp (added check to boost.m4).

Files:

• configure.ac (modified) (1 diff)
• m4/boost.m4 (modified) (1 diff)
• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (1 diff)
• src/Fragmentation/Automation/MPQCFragmentController.cpp (modified) (3 diffs)
• src/Fragmentation/Automation/MPQCFragmentController.hpp (modified) (1 diff)
• src/Jobs/MPQCData.cpp (modified) (1 diff)
• src/Jobs/MPQCData.hpp (modified) (2 diffs)
• src/Jobs/MPQCJob.cpp (modified) (3 diffs)
• src/Jobs/MPQCJob.hpp (modified) (3 diffs)

configure.ac

@@ -156 +156 @@
 BOOST_ARRAY
 BOOST_BIND
+BOOST_CAST
 BOOST_CONVERSION
 BOOST_EXCEPTION

m4/boost.m4

@@ -490 +490 @@
 [BOOST_FIND_HEADER([boost/bind.hpp])])
 
+# BOOST_CAST()
+# ------------
+# Look for Boost.Cast
+BOOST_DEFUN([Cast],
+[BOOST_FIND_HEADER([boost/cast.hpp])])
 
 # BOOST_CONVERSION()

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -545 +545 @@
 
     // Phase Two: add MPQCJobs and send
-    mpqccontroller.addJobsFromQueue();
+    const size_t NoJobs = mpqccontroller.addJobsFromQueue(
+        params.DoLongrange.get() ? MPQCData::DoSampleDensity : MPQCData::DontSampleDensity);
+    LOG(1, "INFO: Added " << NoJobs << " from FragmentJobsQueue.");
     mpqccontroller.run();
 

src/Fragmentation/Automation/MPQCFragmentController.cpp

@@ -41 +41 @@
 #include "MPQCFragmentController.hpp"
 
+#include <boost/cast.hpp>
 #include <boost/filesystem/operations.hpp>
 
@@ -50 +51 @@
 #include "World.hpp"
 
-bool MPQCFragmentController::addJobsFromQueue()
+bool MPQCFragmentController::addJobsFromQueue(const MPQCData::DoLongrange_t _DoLongrange)
 {
   // give them all valid ids
@@ -57 +58 @@
       jobiter != newjobs.end();
       ++jobiter) {
+    MPQCJob *job = boost::polymorphic_downcast<MPQCJob *>(jobiter->get());
+    job->DoLongrange = _DoLongrange;
     changeJobId((*jobiter), getAvailableId());
   }

src/Fragmentation/Automation/MPQCFragmentController.hpp

@@ -41 +41 @@
   /** Command Controller to fill its hold of jobs from FragmentJobQueue.
    *
+   * \param _DoSampleDensity whether to actually sample the resulting electronic density
    * \return true - jobs obtained, false - queue empty
    */
-  bool addJobsFromQueue();
+  bool addJobsFromQueue(const MPQCData::DoLongrange_t _DoLongrange);
 
   /** Get results map of calculated jobs.

src/Jobs/MPQCData.cpp

@@ -44 +44 @@
 
 MPQCData::MPQCData(const SamplingGridProperties &_props) :
+  DoLongrange(DontSampleDensity),
   sampled_grid(_props)
 {}
 
-MPQCData::MPQCData()
+MPQCData::MPQCData() :
+  DoLongrange(DontSampleDensity)
 {}
 

src/Jobs/MPQCData.hpp

@@ -79 +79 @@
   std::vector< vector_type  > forces;
 
+  //!> whether to actually sample the density
+  enum DoLongrange_t {
+    DontSampleDensity=0,
+    DoSampleDensity=1
+  };
+  DoLongrange_t DoLongrange;
+
   /// Density
   SamplingGrid sampled_grid;
@@ -118 +125 @@
     ar & forces;
     ar & sampled_grid;
+    ar & DoLongrange;
     ar & positions;
     ar & charges;

src/Jobs/MPQCJob.cpp

@@ -46 +46 @@
 
 #include "CodePatterns/Assert.hpp"
-#include "Jobs/MPQCData.hpp"
 
 
@@ -56 +55 @@
     const int _level) :
   FragmentJob(_JobId),
+  DoLongrange(MPQCData::DontSampleDensity),
   inputfile(_inputfile),
   grid(_begin, _end, _level)
@@ -64 +64 @@
 
 MPQCJob::MPQCJob() :
-  FragmentJob(JobId::IllegalJob)
+  FragmentJob(JobId::IllegalJob),
+  DoLongrange(MPQCData::DontSampleDensity)
 {}
 

src/Jobs/MPQCJob.hpp

@@ -20 +20 @@
 
 #include "Jobs/Grid/SamplingGridProperties.hpp"
+#include "Jobs/MPQCData.hpp"
 
 #include <string>
@@ -39 +40 @@
   FragmentResult::ptr Work();
 
+  //!> whether to actually sample the density
+  MPQCData::DoLongrange_t DoLongrange;
+
 private:
   //!> contents of inputfile
@@ -56 +60 @@
   {
     ar & boost::serialization::base_object<FragmentJob>(*this);
+    ar & DoLongrange;
     ar & const_cast<std::string &>(inputfile);
     ar & const_cast<SamplingGridProperties &>(grid);