Changeset 986885 for src/Fragmentation

Timestamp:

Jun 27, 2012, 4:07:20 PM (13 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:

95b384

Parents:

509014

git-author:

Frederik Heber <heber@…> (02/22/12 16:41:15)

git-committer:

Frederik Heber <heber@…> (06/27/12 16:07:20)

Message:

Added specific Command to controller to receive mpqc results and combine them.

• new entry in CommandIndices ReceiveMPQCIndex.
• is not done. This should be implemented using the already present methods in the rest of MoleCuilder. This should go into the function printreceivedmpqcresults().

File:

• src/Fragmentation/Automation/controller.cpp (modified) (8 diffs)

src/Fragmentation/Automation/controller.cpp

@@ -27 +27 @@
 #include "CodePatterns/MemDebug.hpp"
 
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
 #include <fstream>
 #include <iostream>
@@ -44 +46 @@
 #include "Controller/Commands/ShutdownOperation.hpp"
 #include "Jobs/MPQCCommandJob.hpp"
+#include "Jobs/MPQCCommandJob_MPQCData.hpp"
 #include "Jobs/SystemCommandJob.hpp"
 #include "Results/FragmentResult.hpp"
@@ -53 +56 @@
   CheckResultsIndex = 3,
   ReceiveResultsIndex = 4,
-  ShutdownIndex = 5
+  ReceiveMPQCIndex = 5,
+  ShutdownIndex = 6,
 };
 
@@ -208 +212 @@
 }
 
+/** Print received results.
+ *
+ * @param controller FragmentController with CommandRegistry
+ */
+void printreceivedmpqcresults(FragmentController &controller, const std::string &KeySetFilename)
+{
+  SendResultsOperation *sendres = static_cast<SendResultsOperation *>(
+      controller.Commands.getByName("sendresults"));
+  std::vector<FragmentResult::ptr> results = sendres->getResults();
+
+  // parse in KeySetfile
+//  const size_t MAXBUFFER = 256;
+  std::ifstream inputfile;
+  inputfile.open(KeySetFilename.c_str());
+//  while (inputfile.getline(buffer, MAXBUFFER)) {
+//
+//  }
+  inputfile.close();
+
+  // combine all found data
+  std::vector<MPQCData> fragmentData(results.size());
+  MPQCData combinedData;
+
+  LOG(2, "DEBUG: Parsing now through " << results.size() << " results.");
+  for (std::vector<FragmentResult::ptr>::const_iterator iter = results.begin();
+      iter != results.end(); ++iter) {
+    LOG(1, "RESULT: job #"+toString((*iter)->getId())+": "+toString((*iter)->result));
+    MPQCData extractedData;
+    std::stringstream inputstream((*iter)->result);
+    boost::archive::text_iarchive ia(inputstream);
+    ia >> extractedData;
+    LOG(1, "INFO: extracted data is " << extractedData << ".");
+  }
+}
+
 /** Sends shutdown signal to server
  *
@@ -255 +294 @@
   CommandsMap.insert( std::make_pair("checkresults", CheckResultsIndex) );
   CommandsMap.insert( std::make_pair("receiveresults", ReceiveResultsIndex) );
+  CommandsMap.insert( std::make_pair("receivempqc", ReceiveMPQCIndex) );
   CommandsMap.insert( std::make_pair("shutdown", ShutdownIndex) );
   try
@@ -301 +341 @@
         break;
       case ReceiveResultsIndex:
+        break;
+      case ReceiveMPQCIndex:
         break;
       case ShutdownIndex:
@@ -364 +406 @@
         break;
       }
+      case ReceiveMPQCIndex:
+      {
+        receiveresults(controller, argv[1], argv[2]);
+        break;
+      }
       case ShutdownIndex:
       {
@@ -395 +442 @@
       {
         printreceivedresults(controller);
+        break;
+      }
+      case ReceiveMPQCIndex:
+      {
+        if (argc == 4) {
+          ELOG(1, "'receivempqc' requires one option: [KeySetFilename].");
+        } else {
+          const std::string KeySetFilename = argv[4];
+          LOG(1, "INFO: Parsing id associations from " << KeySetFilename << ".");
+          printreceivedmpqcresults(controller, KeySetFilename);
+        }
         break;
       }