Changeset e138de for src/periodentafel.cpp

Timestamp:

Nov 4, 2009, 7:56:04 PM (16 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, Candidate_v1.7.0, 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:

1614174, e5ad5c

Parents:

7326b2

Message:

Huge change from ofstream * (const) out --> Log().

• first shift was done via regular expressions
• then via error messages from the code
• note that class atom, class element and class molecule kept in parts their output stream, was they print to file.
• make check runs fine
• MISSING: Verbosity is not fixed for everything (i.e. if no endl; is present and next has Verbose(0) ...)

Signed-off-by: Frederik Heber <heber@…>

File:

• src/periodentafel.cpp (modified) (11 diffs)

src/periodentafel.cpp

@@ -13 +13 @@
 #include "helpers.hpp"
 #include "lists.hpp"
+#include "log.hpp"
 #include "periodentafel.hpp"
 #include "verbose.hpp"
@@ -47 +48 @@
   pointer->sort = &pointer->Z;
   if (pointer->Z < 1 && pointer->Z >= MAX_ELEMENTS)
-    cout << Verbose(0) << "Invalid Z number!\n";
+    Log() << Verbose(0) << "Invalid Z number!\n";
   return add(pointer, end);
 };
@@ -102 +103 @@
   int Z;
   do {
-    cout << Verbose(0) << "Atomic number Z: ";
+    Log() << Verbose(0) << "Atomic number Z: ";
     cin >> Z;
     walker = this->FindElement(Z);  // give type
@@ -116 +117 @@
   element *walker = NULL;
   int Z = -1;
-  cout << Verbose(0) << "Atomic number: " << Z << endl;
+  Log() << Verbose(0) << "Atomic number: " << Z << endl;
   cin >> Z;
   walker = FindElement(Z);
   if (walker == NULL) {
-    cout << Verbose(0) << "Element not found in database, please enter." << endl;
+    Log() << Verbose(0) << "Element not found in database, please enter." << endl;
     walker = new element;
     walker->Z = Z;
-    cout << Verbose(0) << "Mass: " << endl;
+    Log() << Verbose(0) << "Mass: " << endl;
     cin >> walker->mass;
-    cout << Verbose(0) << "Name [max 64 chars]: " << endl;
+    Log() << Verbose(0) << "Name [max 64 chars]: " << endl;
     cin >> walker->name;
-    cout << Verbose(0) << "Short form [max 3 chars]: " << endl;
+    Log() << Verbose(0) << "Short form [max 3 chars]: " << endl;
     cin >> walker->symbol;
     periodentafel::AddElement(walker);
@@ -196 +197 @@
     infile.getline(header1, MAXSTRINGSIZE);
     infile.getline(header2, MAXSTRINGSIZE); // skip first two header lines
-    cout <<  "Parsed elements:";
+    Log() << Verbose(0) <<  "Parsed elements:";
     while (!infile.eof()) {
       element *neues = new element;
@@ -218 +219 @@
       //infile >> ws;
       infile >> ws;
-      cout << " " << neues->symbol;
+      Log() << Verbose(0) << " " << neues->symbol;
       //neues->Output((ofstream *)&cout);
       if ((neues->Z > 0) && (neues->Z < MAX_ELEMENTS))
         periodentafel::AddElement(neues);
       else {
-        cout << "Could not parse element: ";
+        Log() << Verbose(0) << "Could not parse element: ";
         neues->Output((ofstream *)&cout);
         delete(neues);
       }
     }
-    cout << endl;
+    Log() << Verbose(0) << endl;
     infile.close();
     infile.clear();
@@ -245 +246 @@
       infile >> FindElement((int)tmp)->Valence;
       infile >> ws;
-      //cout << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->Valence << " valence electrons." << endl;
+      //Log() << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->Valence << " valence electrons." << endl;
     }
     infile.close();
@@ -263 +264 @@
       infile >> FindElement((int)tmp)->NoValenceOrbitals;
       infile >> ws;
-      //cout << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->NoValenceOrbitals << " number of singly occupied valence orbitals." << endl;
+      //Log() << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->NoValenceOrbitals << " number of singly occupied valence orbitals." << endl;
     }
     infile.close();
@@ -284 +285 @@
       infile >> ptr->HBondDistance[2];
       infile >> ws;
-      //cout << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->HBondDistance[0] << " Angstrom typical distance to hydrogen." << endl;
+      //Log() << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->HBondDistance[0] << " Angstrom typical distance to hydrogen." << endl;
     }
     infile.close();
@@ -305 +306 @@
       infile >> ptr->HBondAngle[2];
       infile >> ws;
-      //cout << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->HBondAngle[0] << ", " << FindElement((int)tmp)->HBondAngle[1] << ", " << FindElement((int)tmp)->HBondAngle[2] << " degrees bond angle for one, two, three connected hydrogens." << endl;
+      //Log() << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->HBondAngle[0] << ", " << FindElement((int)tmp)->HBondAngle[1] << ", " << FindElement((int)tmp)->HBondAngle[2] << " degrees bond angle for one, two, three connected hydrogens." << endl;
     }
     infile.close();
@@ -312 +313 @@
 
   if (!otherstatus)
-    cerr << "WARNING: Something went wrong while parsing the other databases!" << endl;
+    eLog() << Verbose(0) << "WARNING: Something went wrong while parsing the other databases!" << endl;
 
   return status;