Changeset 92e5cb for src/analysis_correlation.cpp

Timestamp:

Feb 3, 2011, 9:51:19 AM (14 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:

b25fa3

Parents:

cd7a87

git-author:

Frederik Heber <heber@…> (12/30/10 11:10:50)

git-committer:

Frederik Heber <heber@…> (02/03/11 09:51:19)

Message:

Refactored Output..Correlation...() code into a single templated one.

• template function OutputCorrelationMap() that accepts two function pointers for header and value to print the map's specifics.
• all other function have been refactored into these two output functions per CorrelationMap type.

TESTFIXES:

• Analysis/1-4,6: as the output files changed due to different header and extended contents, we had to replace them. However, each single one was checked by eye whether it differed in the old places (and they did not).
• AnalysisCorrelationToPointUnitTest: OutputCorrelation -> OutputCorrelationMap
• AnalysisCorrelationToSurfaceUnitTest: OutputCorrelation -> OutputCorrelationMap

File:

• src/analysis_correlation.cpp (modified) (3 diffs)

src/analysis_correlation.cpp

@@ -108 +108 @@
   outmap = new DipoleAngularCorrelationMap;
   for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin();
-      MolWalker != molecules.end();) {
+      MolWalker != molecules.end(); ++MolWalker) {
     DoLog(2) && (Log()<< Verbose(2) << "Current molecule is "
         << (*MolWalker)->getId() << "." << endl);
     const Vector Dipole = getDipole((*MolWalker)->begin(), (*MolWalker)->end());
-    for (std::vector<molecule *>::const_iterator MolOtherWalker = ++MolWalker;
+    std::vector<molecule *>::const_iterator MolOtherWalker = MolWalker;
+    for (++MolOtherWalker;
         MolOtherWalker != molecules.end();
-        MolOtherWalker++) {
+        ++MolOtherWalker) {
       DoLog(2) && (Log() << Verbose(2) << "Current other molecule is "
           << (*MolOtherWalker)->getId() << "." << endl);
@@ -469 +470 @@
 int GetBin ( const double value, const double BinWidth, const double BinStart )
 {
-  Info FunctionInfo(__func__);
+  //Info FunctionInfo(__func__);
   int bin =(int) (floor((value - BinStart)/BinWidth));
   return (bin);
@@ -475 +476 @@
 
 
-/** Prints correlation (double, int) pairs to file.
- * \param *file file to write to
- * \param *map map to write
- */
-void OutputCorrelation( ofstream * const file, const BinPairMap * const map )
-{
-  Info FunctionInfo(__func__);
-  *file << "BinStart\tCount" << endl;
-  for (BinPairMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
-    *file << setprecision(8) << runner->first << "\t" << runner->second << endl;
-  }
-};
-
-/** Prints correlation (double, (atom*,atom*) ) pairs to file.
- * \param *file file to write to
- * \param *map map to write
- */
-void OutputDipoleAngularCorrelation( ofstream * const file, const DipoleAngularCorrelationMap * const map )
-{
-  Info FunctionInfo(__func__);
-  *file << "BinStart\tMolecule1\tMolecule2" << endl;
-  for (DipoleAngularCorrelationMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
-    *file << setprecision(8) << runner->first << "\t" << runner->second.first->getId() << "\t" << runner->second.second->getId() << endl;
-  }
-};
-
-/** Prints correlation (double, (atom*,atom*) ) pairs to file.
- * \param *file file to write to
- * \param *map map to write
- */
-void OutputPairCorrelation( ofstream * const file, const PairCorrelationMap * const map )
-{
-  Info FunctionInfo(__func__);
-  *file << "BinStart\tAtom1\tAtom2" << endl;
-  for (PairCorrelationMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
-    *file << setprecision(8) << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;
-  }
-};
-
-/** Prints correlation (double, int) pairs to file.
- * \param *file file to write to
- * \param *map map to write
- */
-void OutputCorrelationToPoint( ofstream * const file, const CorrelationToPointMap * const map )
-{
-  Info FunctionInfo(__func__);
-  *file << "BinStart\tAtom::x[i]-point.x[i]" << endl;
-  for (CorrelationToPointMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
-    *file << runner->first;
-    for (int i=0;i<NDIM;i++)
-      *file << "\t" << setprecision(8) << (runner->second.first->at(i) - runner->second.second->at(i));
-    *file << endl;
-  }
-};
-
-/** Prints correlation (double, int) pairs to file.
- * \param *file file to write to
- * \param *map map to write
- */
-void OutputCorrelationToSurface( ofstream * const file, const CorrelationToSurfaceMap * const map )
-{
-  Info FunctionInfo(__func__);
-  *file << "BinStart\tTriangle" << endl;
-  if (!map->empty())
-    for (CorrelationToSurfaceMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
-      *file << setprecision(8) << runner->first << "\t";
-      *file << *(runner->second.first) << "\t";
-      *file << *(runner->second.second) << endl;
-    }
-};
-
+/** Adds header part that is unique to BinPairMap.
+ *
+ * @param file stream to print to
+ */
+void OutputCorrelation_Header( ofstream * const file )
+{
+  *file << "\tCount";
+};
+
+/** Prints values stored in BinPairMap iterator.
+ *
+ * @param file stream to print to
+ * @param runner iterator pointing at values to print
+ */
+void OutputCorrelation_Value( ofstream * const file, BinPairMap::const_iterator &runner )
+{
+  *file << runner->second;
+};
+
+
+/** Adds header part that is unique to DipoleAngularCorrelationMap.
+ *
+ * @param file stream to print to
+ */
+void OutputDipoleAngularCorrelation_Header( ofstream * const file )
+{
+  *file << "\tAtom1\tAtom2";
+};
+
+/** Prints values stored in DipoleAngularCorrelationMap iterator.
+ *
+ * @param file stream to print to
+ * @param runner iterator pointing at values to print
+ */
+void OutputDipoleAngularCorrelation_Value( ofstream * const file, DipoleAngularCorrelationMap::const_iterator &runner )
+{
+  *file << runner->second.first->getId() << "\t" << runner->second.second->getId();
+};
+
+
+/** Adds header part that is unique to PairCorrelationMap.
+ *
+ * @param file stream to print to
+ */
+void OutputPairCorrelation_Header( ofstream * const file )
+{
+  *file << "\tAtom1\tAtom2";
+};
+
+/** Prints values stored in PairCorrelationMap iterator.
+ *
+ * @param file stream to print to
+ * @param runner iterator pointing at values to print
+ */
+void OutputPairCorrelation_Value( ofstream * const file, PairCorrelationMap::const_iterator &runner )
+{
+  *file << *(runner->second.first) << "\t" << *(runner->second.second);
+};
+
+
+/** Adds header part that is unique to CorrelationToPointMap.
+ *
+ * @param file stream to print to
+ */
+void OutputCorrelationToPoint_Header( ofstream * const file )
+{
+  *file << "\tAtom::x[i]-point.x[i]";
+};
+
+/** Prints values stored in CorrelationToPointMap iterator.
+ *
+ * @param file stream to print to
+ * @param runner iterator pointing at values to print
+ */
+void OutputCorrelationToPoint_Value( ofstream * const file, CorrelationToPointMap::const_iterator &runner )
+{
+  for (int i=0;i<NDIM;i++)
+    *file << "\t" << setprecision(8) << (runner->second.first->at(i) - runner->second.second->at(i));
+};
+
+
+/** Adds header part that is unique to CorrelationToSurfaceMap.
+ *
+ * @param file stream to print to
+ */
+void OutputCorrelationToSurface_Header( ofstream * const file )
+{
+  *file << "\tTriangle";
+};
+
+/** Prints values stored in CorrelationToSurfaceMap iterator.
+ *
+ * @param file stream to print to
+ * @param runner iterator pointing at values to print
+ */
+void OutputCorrelationToSurface_Value( ofstream * const file, CorrelationToSurfaceMap::const_iterator &runner )
+{
+  *file << *(runner->second.first) << "\t" << *(runner->second.second);
+};