Changeset fa40b5 for src

Timestamp:

Jun 7, 2008, 1:20:30 PM (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:

65684f, d250b2

Parents:

a19da5d

Message:

these are all smaller fixes due to extensively enabled compiler warnings

e.g. local variable shadows global (mol::nr by local nr)
and others

Location:

src

Files:

• analyzer.cpp (modified) (2 diffs)
• bond.cpp (modified) (1 diff)
• datacreator.cpp (modified) (1 diff)
• element.cpp (modified) (1 diff)
• parser.cpp (modified) (5 diffs)

src/analyzer.cpp

@@ -312 +312 @@
   // min/mean/max comparison for total force
   if(!OpenOutputFile(output, argv[3], "DeltaMinMeanMaxTotalForce-Order.pyx")) return 1;
-  CreatePlotHeader(output, "DeltaMinMeanMaxTotalForce-Order", 1, "bottom left", "y", "",  1, 1, "bond order k", "absolute error in total forces [Ht/a.u.]");
+  CreatePlotHeader(output, "DeltaMinMeanMaxTotalForce-Order", 1, "bottom left", "y", NULL,  1, 1, "bond order k", "absolute error in total forces [Ht/a.u.]");
   output << "plot " << Orderxrange.str().c_str() << " [1e-8:1e+0] \\" << endl;  
   output << "'DeltaMinForces-Order.dat' title 'minimum' using 1:(sqrt($" << 8 << "*$" << 8 << "+$" << 8+1 << "*$" << 8+1 << "+$" << 8+2 << "*$" << 8+2 << ")) with linespoints, \\" << endl;
@@ -331 +331 @@
   // min/mean/max comparison for total force
   if(!OpenOutputFile(output, argv[3],"MinMeanMaxTotalForce-Order.pyx")) return 1;
-  CreatePlotHeader(output, "MinMeanMaxTotalForce-Order", 1, "bottom left", "y", "", 1, 1, "bond order k", "absolute total force [Ht/a.u.]");
+  CreatePlotHeader(output, "MinMeanMaxTotalForce-Order", 1, "bottom left", "y", NULL, 1, 1, "bond order k", "absolute total force [Ht/a.u.]");
   output << "plot "<< Orderxrange.str().c_str() << " [1e-8:1e+0] \\" << endl;  
   output << "'MinForces-Order.dat' title 'minimum' using 1:(sqrt($" << 8 << "*$" << 8 << "+$" << 8+1 << "*$" << 8+1 << "+$" << 8+2 << "*$" << 8+2 << ")) with linespoints, \\" << endl;

src/bond.cpp

@@ -140 +140 @@
  * \return true if it is either bond::leftatom or bond::rightatom, false otherwise
  */
-bool bond::Contains(const int nr)
+bool bond::Contains(const int number)
 {
-  return ((leftatom->nr == nr) || (rightatom->nr == nr));
+  return ((leftatom->nr == number) || (rightatom->nr == number));
 };
 

src/datacreator.cpp

@@ -319 +319 @@
   output << "set mxtics "<< mxtics << endl;
   output << "set xtics "<< xtics << endl;
-  if (logscale != "")
+  if (logscale != NULL)
     output << "set logscale " << logscale << endl;
-  if (extraline != "")
+  if (extraline != NULL)
     output << extraline << endl;
   output << "set xlabel '" << xlabel << "'" << endl;

src/element.cpp

@@ -41 +41 @@
  * \param NoOfAtoms total number of atom of this element type
  */
-bool element::Checkout(ofstream *out, const int No, const int NoOfAtoms) const
+bool element::Checkout(ofstream *out, const int Number, const int NoOfAtoms) const
 { 
   if (out != NULL) {
-    *out << "Ion_Type" << No << "\t" << NoOfAtoms << "\t" << Z << "\t1.0\t3\t3\t" << fixed << setprecision(11) << showpoint << mass << "\t" << name << "\t" << symbol <<endl;
+    *out << "Ion_Type" << Number << "\t" << NoOfAtoms << "\t" << Z << "\t1.0\t3\t3\t" << fixed << setprecision(11) << showpoint << mass << "\t" << name << "\t" << symbol <<endl;
     return true;
   } else

src/parser.cpp

@@ -101 +101 @@
   ifstream input;
   char *FragmentNumber = NULL;
-  stringstream line;
+  stringstream file;
   
   Header = (char *) Malloc(sizeof(char)*1023, "MatrixContainer::ParseMatrix: *EnergyHeader");
@@ -107 +107 @@
   // count the number of matrices
   MatrixCounter = -1; // we count one too much
-  line << name << FRAGMENTPREFIX << KEYSETFILE;
-  input.open(line.str().c_str(), ios::in);
+  file << name << FRAGMENTPREFIX << KEYSETFILE;
+  input.open(file.str().c_str(), ios::in);
   if (input == NULL) {
-    cout << endl << "Unable to open " << line.str() << ", is the directory correct?" << endl;
+    cout << endl << "Unable to open " << file.str() << ", is the directory correct?" << endl;
     return false;
   }
@@ -182 +182 @@
       Matrix[i][j] = (double *) Malloc(sizeof(double)*ColumnCounter, "MatrixContainer::ParseMatrix: *Matrix[][]");
       input.getline(filename, 1023);
-      stringstream line(filename);
+      stringstream lines(filename);
       //cout << "Matrix at level " << j << ":";// << filename << endl;
       for(int k=skipcolumns;k--;)
-        line >> filename;
+        lines >> filename;
       for(int k=0;(k<ColumnCounter) && (!line.eof());k++) {
-        line >> Matrix[i][j][k];
+        lines >> Matrix[i][j][k];
         //cout << " " << setprecision(2) << Matrix[i][j][k];;
       }
@@ -522 +522 @@
   ifstream input;
   char *FragmentNumber = NULL;
-  stringstream line;
+  stringstream file;
   char filename[1023];
   
@@ -530 +530 @@
   for(int i=FragmentCounter;i--;)
     KeySets[i] = NULL;
-  line << name << FRAGMENTPREFIX << KEYSETFILE;
-  input.open(line.str().c_str(), ios::in);
+  file << name << FRAGMENTPREFIX << KEYSETFILE;
+  input.open(file.str().c_str(), ios::in);
   if (input == NULL) {
-    cout << endl << "Unable to open " << line.str() << ", is the directory correct?" << endl;
+    cout << endl << "Unable to open " << file.str() << ", is the directory correct?" << endl;
     return false;
   }