Changeset 4795cd for src/Parser/TremoloParser.cpp

Timestamp:

May 18, 2016, 10:03:03 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, 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_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, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, 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:

35d171

Parents:

797a40

git-author:

Frederik Heber <heber@…> (03/08/16 20:08:29)

git-committer:

Frederik Heber <heber@…> (05/18/16 22:03:03)

Message:

Extracted writeEntry() in TremoloParser::saveLine().

File:

• src/Parser/TremoloParser.cpp (modified) (4 diffs)

src/Parser/TremoloParser.cpp

@@ -57 +57 @@
 #include <algorithm>
 #include <boost/bind.hpp>
+#include <boost/function.hpp>
 #include <boost/lambda/lambda.hpp>
 #include <boost/lexical_cast.hpp>
@@ -362 +363 @@
 }
 
+template <class T>
+T NoOp(const atom * const)
+{
+  return T();
+}
+
+template <class T>
+void writeEntryFromAdditionalAtomData_ifpresent(
+    std::map<const atomId_t, TremoloAtomInfoContainer> &_additionalAtomData,
+    std::map<TremoloKey::atomDataKey, std::string> &_knownKeyNames,
+    std::ostream* _file,
+    const atom * const _currentAtom,
+    const TremoloKey::atomDataKey _currentField,
+    const typename boost::function<T (const atom * const)> _getter)
+{
+  if (_additionalAtomData.count(_currentAtom->getId())) {
+    LOG(3, "Writing for type " << _knownKeyNames[_currentField] << ": "
+        << _additionalAtomData[_currentAtom->getId()].get(_currentField));
+    *_file << _additionalAtomData[_currentAtom->getId()].get(_currentField);
+  } else if (_additionalAtomData.count(_currentAtom->GetTrueFather()->getId())) {
+    LOG(3, "Writing for type " << _knownKeyNames[_currentField] << " stuff from father: "
+        << _additionalAtomData[_currentAtom->GetTrueFather()->getId()].get(_currentField));
+    *_file << _additionalAtomData[_currentAtom->GetTrueFather()->getId()].get(_currentField);
+  } else {
+    LOG(3, "Writing for type " << _knownKeyNames[_currentField] << " its default value: "
+        << _getter(_currentAtom));
+    *_file << _getter(_currentAtom);
+  }
+  *_file << "\t";
+}
+
+template <class T>
+void writeAdditionalAtomDataEntry(
+    std::map<const atomId_t, TremoloAtomInfoContainer> &_additionalAtomData,
+    std::map<TremoloKey::atomDataKey, std::string> &_knownKeyNames,
+    TremoloAtomInfoContainer &_defaultAdditionalData,
+    std::ostream* _file,
+    const atom * const _currentAtom,
+    const TremoloKey::atomDataKey _currentField)
+{
+  if (_additionalAtomData.count(_currentAtom->getId())) {
+    LOG(3, "Writing for type " << _knownKeyNames[_currentField] << ": "
+        << _additionalAtomData[_currentAtom->getId()].get(_currentField));
+    *_file << _additionalAtomData[_currentAtom->getId()].get(_currentField);
+  } else if (_additionalAtomData.count(_currentAtom->GetTrueFather()->getId())) {
+    LOG(3, "Writing for type " << _knownKeyNames[_currentField] << " stuff from father: "
+        << _additionalAtomData[_currentAtom->GetTrueFather()->getId()].get(_currentField));
+    *_file << _additionalAtomData[_currentAtom->GetTrueFather()->getId()].get(_currentField);
+  } else {
+    LOG(3, "Writing for type " << _knownKeyNames[_currentField] << " its default value: "
+        << _defaultAdditionalData.get(_currentField));
+    *_file << _defaultAdditionalData.get(_currentField);
+  }
+  *_file << "\t";
+}
+
+template <class T>
+void writeEntryFromAdditionalAtomData_ifnotempty(
+    std::map<const atomId_t, TremoloAtomInfoContainer> &_additionalAtomData,
+    std::map<TremoloKey::atomDataKey, std::string> &_knownKeyNames,
+    TremoloAtomInfoContainer &_defaultAdditionalData,
+    std::ostream* _file,
+    const atom * const _currentAtom,
+    const TremoloKey::atomDataKey _currentField,
+    const typename boost::function<T (const atom * const)> _getter)
+{
+  if (_additionalAtomData.count(_currentAtom->getId())) {
+    if (_additionalAtomData[_currentAtom->getId()].get(_currentField) != "-") {
+      LOG(3, "Writing for type " << _knownKeyNames[_currentField] << ": "
+          << _additionalAtomData[_currentAtom->getId()].get(_currentField));
+      *_file << _additionalAtomData[_currentAtom->getId()].get(_currentField);
+    } else {
+      LOG(3, "Writing for type " << _knownKeyNames[_currentField] << " default value: "
+          << _getter(_currentAtom));
+      *_file << _getter(_currentAtom);
+    }
+  } else if (_additionalAtomData.count(_currentAtom->GetTrueFather()->getId())) {
+    if (_additionalAtomData[_currentAtom->GetTrueFather()->getId()].get(_currentField) != "-") {
+      LOG(3, "Writing for type " << _knownKeyNames[_currentField] << " stuff from father: "
+          << _additionalAtomData[_currentAtom->GetTrueFather()->getId()].get(_currentField));
+      *_file << _additionalAtomData[_currentAtom->GetTrueFather()->getId()].get(_currentField);
+    } else {
+      LOG(3, "Writing for type " << _knownKeyNames[_currentField] << " default value from father: "
+          << _getter(_currentAtom->GetTrueFather()));
+      *_file << _getter(_currentAtom->GetTrueFather());
+    }
+  } else {
+    LOG(3, "Writing for type " << _knownKeyNames[_currentField] << " its default value: "
+        << _getter(_currentAtom));
+    *_file << _getter(_currentAtom);
+  }
+  *_file << "\t";
+}
+
 /**
  * Writes one line of tremolo-formatted data to the provided stream.
@@ -401 +496 @@
         break;
       case TremoloKey::type :
-        if (additionalAtomData.count(currentAtom->getId())) {
-          if (additionalAtomData[currentAtom->getId()].get(currentField) != "-") {
-            LOG(3, "Writing for type " << knownKeyNames[currentField] << ": " << additionalAtomData[currentAtom->getId()].get(currentField));
-            *file << additionalAtomData[currentAtom->getId()].get(currentField) << "\t";
-          } else {
-            LOG(3, "Writing for type " << knownKeyNames[currentField] << " default value: " << currentAtom->getType()->getSymbol());
-            *file << currentAtom->getType()->getSymbol() << "\t";
-          }
-        } else if (additionalAtomData.count(currentAtom->GetTrueFather()->getId())) {
-          if (additionalAtomData[currentAtom->GetTrueFather()->getId()].get(currentField) != "-") {
-            LOG(3, "Writing for type " << knownKeyNames[currentField] << " stuff from father: " << additionalAtomData[currentAtom->GetTrueFather()->getId()].get(currentField));
-            *file << additionalAtomData[currentAtom->GetTrueFather()->getId()].get(currentField) << "\t";
-          } else {
-            LOG(3, "Writing for type " << knownKeyNames[currentField] << " default value from father: " << currentAtom->GetTrueFather()->getType()->getSymbol());
-            *file << currentAtom->GetTrueFather()->getType()->getSymbol() << "\t";
-          }
-        } else {
-          LOG(3, "Writing for type " << knownKeyNames[currentField] << " its default value: " << currentAtom->getType()->getSymbol());
-          *file << currentAtom->getType()->getSymbol() << "\t";
-        }
+        writeEntryFromAdditionalAtomData_ifnotempty<std::string>(
+            additionalAtomData,
+            knownKeyNames,
+            defaultAdditionalData,
+            file,
+            currentAtom,
+            currentField,
+            boost::bind(&element::getSymbol, boost::bind(&AtomInfo::getType, _1)));
         break;
       case TremoloKey::Id :
@@ -453 +536 @@
       case TremoloKey::charge :
         if (currentAtom->getCharge() == 0.) {
-          if (additionalAtomData.count(currentAtom->getId())) {
-            LOG(3, "Writing for type " << knownKeyNames[currentField] << ": " << additionalAtomData[currentAtom->getId()].get(currentField));
-            *file << additionalAtomData[currentAtom->getId()].get(currentField);
-          } else if (additionalAtomData.count(currentAtom->GetTrueFather()->getId())) {
-            LOG(3, "Writing for type " << knownKeyNames[currentField] << " stuff from father: " << additionalAtomData[currentAtom->GetTrueFather()->getId()].get(currentField));
-            *file << additionalAtomData[currentAtom->GetTrueFather()->getId()].get(currentField);
-          } else {
-            LOG(3, "Writing for type " << knownKeyNames[currentField] << " AtomInfo::charge : " << currentAtom->getCharge());
-            *file << currentAtom->getCharge();
-          }
+          writeEntryFromAdditionalAtomData_ifpresent<double>(
+              additionalAtomData,
+              knownKeyNames,
+              file,
+              currentAtom,
+              currentField,
+              boost::bind(&AtomInfo::getCharge, _1));
         } else {
           LOG(3, "Writing for type " << knownKeyNames[currentField] << " AtomInfo::charge : " << currentAtom->getCharge());
-          *file << currentAtom->getCharge();
+          *file << currentAtom->getCharge() << "\t";
         }
-        *file << "\t";
         break;
       default :
-        if (additionalAtomData.count(currentAtom->getId())) {
-          LOG(3, "Writing for type " << knownKeyNames[currentField] << ": " << additionalAtomData[currentAtom->getId()].get(currentField));
-          *file << additionalAtomData[currentAtom->getId()].get(currentField);
-        } else if (additionalAtomData.count(currentAtom->GetTrueFather()->getId())) {
-          LOG(3, "Writing for type " << knownKeyNames[currentField] << " stuff from father: " << additionalAtomData[currentAtom->GetTrueFather()->getId()].get(currentField));
-          *file << additionalAtomData[currentAtom->GetTrueFather()->getId()].get(currentField);
-        } else {
-          LOG(3, "Writing for type " << knownKeyNames[currentField] << " the default: " << defaultAdditionalData.get(currentField));
-          *file << defaultAdditionalData.get(currentField);
-        }
-        *file << "\t";
+        writeAdditionalAtomDataEntry<std::string>(
+            additionalAtomData,
+            knownKeyNames,
+            defaultAdditionalData,
+            file,
+            currentAtom,
+            currentField);
         break;
     }