Changeset a8aac8d for src/moleculelist.cpp

Timestamp:

Apr 28, 2008, 7:16:42 AM (17 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:

08f1a0

Parents:

f3cba6

Message:

OutputConfigForListOfFragments(): various ofstream gathered into a single one: output

Preparation for adding "AdjacencyFile" next

File:

• src/moleculelist.cpp (modified) (5 diffs)

src/moleculelist.cpp

@@ -313 +313 @@
   char *FragmentNumber;
   int FragmentCounter = 0;
-  ofstream TEFile;
-  ofstream ForcesFile;
-  ofstream KeySetFile;
+  ofstream output;
   element *runner = NULL;
   
@@ -388 +386 @@
   // open file for the total energy factor
   sprintf(TEFilename, "%s/%s%s", PathBackup, prefix, "TE-Factors.dat");
-  TEFile.open(TEFilename, ios::out);
+  output.open(TEFilename, ios::out);
   // output TEList (later to file AtomicTEList.dat)
   cout << Verbose(2) << "Saving " << prefix << " energy factors ...";
   //cout << Verbose(1) << "Final ATEList: ";
-  //less TEFile << prefix << "TE\t";
+  //less output << prefix << "TE\t";
   for(int i=0;i<NumberOfMolecules;i++) {
     //cout << TEList[i] << "\t";
     //if (TEList[i] != 0)
-      TEFile << TEList[i] << "\t";
+      output << TEList[i] << "\t";
   }
   //cout << endl;
-  TEFile << endl;
-  TEFile.close();
+  output << endl;
+  output.close();
   cout << " done." << endl;
   
   // open file for the force factors
   sprintf(TEFilename, "%s/%s%s", PathBackup, prefix, "Forces-Factors.dat");
-  ForcesFile.open(TEFilename, ios::out);
+  output.open(TEFilename, ios::out);
   //cout << Verbose(1) << "Final AtomicForcesList: ";
   cout << Verbose(2) << "Saving " << prefix << " force factors ...";
-  //ForcesFile << prefix << "Forces" << endl;
+  //output << prefix << "Forces" << endl;
   for(int j=0;j<NumberOfMolecules;j++) {
     //if (TEList[j] != 0) {
@@ -421 +419 @@
             if ((Walker->GetTrueFather() != NULL) && (Walker->GetTrueFather() != Walker)) {// if there is a real father, prints its index
               cerr << "Walker is " << *Walker << " with true father " << *( Walker->GetTrueFather()) << ", its number " << Walker->GetTrueFather()->nr << " and index " << SortIndex[Walker->GetTrueFather()->nr] << "." << endl;  
-              ForcesFile <<  SortIndex[Walker->GetTrueFather()->nr] << "\t";
+              output <<  SortIndex[Walker->GetTrueFather()->nr] << "\t";
             } else  // otherwise a -1 to indicate an added saturation hydrogen
-              ForcesFile << "-1\t";
+              output << "-1\t";
           }
         }
@@ -429 +427 @@
     }
     //cout << endl << endl;
-    ForcesFile << endl;
-  }
-  ForcesFile.close();
+    output << endl;
+  }
+  output.close();
   cout << " done." << endl;
 
   // open KeySet file
   sprintf(TEFilename, "%s/%s%s", PathBackup, prefix, "KeySets.dat");
-  KeySetFile.open(TEFilename, ios::out);
+  output.open(TEFilename, ios::out);
   cout << Verbose(2) << "Saving " << prefix << " key sets of each subgraph ...";
   for(int j=0;j<NumberOfMolecules;j++) {
@@ -448 +446 @@
         if ((Walker->GetTrueFather() != NULL)) // if there is a real father, prints its index
 #endif 
-          KeySetFile <<  Walker->GetTrueFather()->nr << "\t";
+          output <<  Walker->GetTrueFather()->nr << "\t";
 #ifdef ADDHYDROGEN
         else  // otherwise a -1 to indicate an added saturation hydrogen
-          KeySetFile << "-1\t";
+          output << "-1\t";
 #endif 
       }
       //cout << endl << endl;
-      KeySetFile << endl;
-    }
-  KeySetFile.close();
+      output << endl;
+    }
+  output.close();
   cout << " done." << endl;