Changeset 86cfac5 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Dec 10, 2012, 10:10:58 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:

27594e

Parents:

376a3b

git-author:

Frederik Heber <heber@…> (09/04/12 08:10:03)

git-committer:

Frederik Heber <heber@…> (12/10/12 10:10:58)

Message:

Resulting tables in FragmentationAutomationAction are now written to files.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (3 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -80 +80 @@
 #include "World.hpp"
 
+#include <fstream>
 #include <iostream>
 #include <string>
@@ -359 +360 @@
 }
 
+void writeToFile(const std::string &filename, const std::string contents)
+{
+  std::ofstream tablefile(filename.c_str());
+  tablefile << contents;
+  tablefile.close();
+}
+
 /** Print MPQCData from received results.
  *
@@ -367 +375 @@
 {
   // print tables (without eigenvalues, they go extra)
-typedef boost::mpl::remove<MPQCDataEnergyVector_t, MPQCDataFused::energy_eigenvalues>::type
-    MPQCDataEnergyVector_noeigenvalues_t;
-  const std::string energyresult =
-      writeTable<MPQCDataEnergyMap_t, MPQCDataEnergyVector_noeigenvalues_t >()(
-          results.Result_Energy_fused, results.getMaxLevel());
-  LOG(0, "Energy table is \n" << energyresult);
-
-  const std::string gridresult =
-      writeTable<VMGDataLongRangeMap_t, VMGDataLongRangeVector_t >()(
-          results.Result_LongRangeIntegrated_fused, results.getMaxLevel());
-  LOG(0, "LongRange table is \n" << gridresult);
-
-  const std::string eigenvalueresult;
-  LOG(0, "Eigenvalue table is \n" << eigenvalueresult);
-
-  const std::string forceresult =
-      writeTable<MPQCDataForceMap_t, MPQCDataForceVector_t>()(
-          results.Result_Force_fused, results.getMaxLevel());
-  LOG(0, "Force table is \n" << forceresult);
+  {
+    typedef boost::mpl::remove<MPQCDataEnergyVector_t, MPQCDataFused::energy_eigenvalues>::type
+      MPQCDataEnergyVector_noeigenvalues_t;
+    const std::string energyresult =
+        writeTable<MPQCDataEnergyMap_t, MPQCDataEnergyVector_noeigenvalues_t >()(
+            results.Result_Energy_fused, results.getMaxLevel());
+    LOG(0, "Energy table is \n" << energyresult);
+    std::string filename;
+    filename += FRAGMENTPREFIX + std::string("_Energy.dat");
+    writeToFile(filename, energyresult);
+  }
+
+  {
+    const std::string gridresult =
+        writeTable<VMGDataLongRangeMap_t, VMGDataLongRangeVector_t >()(
+            results.Result_LongRangeIntegrated_fused, results.getMaxLevel());
+    LOG(0, "LongRange table is \n" << gridresult);
+    std::string filename;
+    filename += FRAGMENTPREFIX + std::string("_LongRangeEnergy.dat");
+    writeToFile(filename, gridresult);
+  }
+
+  {
+    const std::string eigenvalueresult;
+    LOG(0, "Eigenvalue table is \n" << eigenvalueresult);
+    std::string filename;
+    filename += FRAGMENTPREFIX + std::string("_Eigenvalues.dat");
+    writeToFile(filename, eigenvalueresult);
+  }
+
+  {
+    const std::string forceresult =
+        writeTable<MPQCDataForceMap_t, MPQCDataForceVector_t>()(
+            results.Result_Force_fused, results.getMaxLevel());
+    LOG(0, "Force table is \n" << forceresult);
+    std::string filename;
+    filename += FRAGMENTPREFIX + std::string("_Forces.dat");
+    writeToFile(filename, forceresult);
+  }
   // we don't want to print grid to a table
-  // print times (without flops for now)
-  typedef boost::mpl::remove<
-      boost::mpl::remove<MPQCDataTimeVector_t, MPQCDataFused::times_total_flops>::type,
-      MPQCDataFused::times_gather_flops>::type
-      MPQCDataTimeVector_noflops_t;
-  const std::string timesresult =
-      writeTable<MPQCDataTimeMap_t, MPQCDataTimeVector_noflops_t >()(
-          results.Result_Time_fused, results.getMaxLevel());
-  LOG(0, "Times table is \n" << timesresult);
+  {
+    // print times (without flops for now)
+    typedef boost::mpl::remove<
+        boost::mpl::remove<MPQCDataTimeVector_t, MPQCDataFused::times_total_flops>::type,
+        MPQCDataFused::times_gather_flops>::type
+        MPQCDataTimeVector_noflops_t;
+    const std::string timesresult =
+        writeTable<MPQCDataTimeMap_t, MPQCDataTimeVector_noflops_t >()(
+            results.Result_Time_fused, results.getMaxLevel());
+    LOG(0, "Times table is \n" << timesresult);
+    std::string filename;
+    filename += FRAGMENTPREFIX + std::string("_Times.dat");
+    writeToFile(filename, timesresult);
+  }
 }