Changeset 70c333f

Timestamp:

Jul 9, 2009, 10:38:34 AM (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, 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:

1c6081

Parents:

4777e9

git-author:

Frederik Heber <heber@…> (07/09/09 10:36:26)

git-committer:

Frederik Heber <heber@…> (07/09/09 10:38:34)

Message:

fixed compiler warning by changing int to size_t because C++ STL set.size() returns size_t.

• changed in PickRandomPointSet...() (PointsPicked, PointsLeft, ...)
• in boundary.cpp some unnecessary variables were removed also

Location:

src

Files:

• boundary.cpp (modified) (8 diffs)
• ellipsoid.cpp (modified) (4 diffs)
• ellipsoid.hpp (modified) (1 diff)

src/boundary.cpp ¶

@@ -1899 +1899 @@
   double *ShortestAngle, const double RADIUS, LinkedCell *LC
 ) {
-  atom *Walker = NULL;
   Vector CircleCenter;  // center of the circle, i.e. of the band of sphere's centers
   Vector CirclePlaneNormal; // normal vector defining the plane this circle lives in
@@ -1911 +1910 @@
   double radius;
   double alpha, Otheralpha; // angles (i.e. parameter for the circle).
-  double Nullalpha; // angle between OldSphereCenter and NormalVector of base triangle
   int N[NDIM], Nlower[NDIM], Nupper[NDIM];
   atom *Candidate = NULL;
@@ -2071 +2069 @@
 };
 
-
 struct Intersection {
         Vector x1;
@@ -2229 +2226 @@
 {
   cout << Verbose(2) << "Begin of Find_second_point_for_Tesselation" << endl;
-  int i;
   Vector AngleCheck;
-  atom* Walker;
   double norm = -1., angle;
   LinkedAtoms *List = NULL;
@@ -2327 +2322 @@
   int i = 0;
   LinkedAtoms *List = NULL;
-  atom* Walker;
-  atom* FirstPoint;
-  atom* SecondPoint;
+  atom* FirstPoint = NULL;
+  atom* SecondPoint = NULL;
   atom* MaxAtom[NDIM];
   double max_coordinate[NDIM];
@@ -2505 +2499 @@
   ofstream *tempstream = NULL;
   char NumberName[255];
-  double tmp;
   bool result = true;
   CandidateList *Opt_Candidates = new CandidateList();
@@ -2662 +2655 @@
         string NameofTempFile(tempbasename);
         NameofTempFile.append(NumberName);
-        for(size_t npos = NameofTempFile.find_first_of(' '); npos != -1; npos = NameofTempFile.find(' ', npos))
+        for(size_t npos = NameofTempFile.find_first_of(' '); npos != string::npos; npos = NameofTempFile.find(' ', npos))
         NameofTempFile.erase(npos, 1);
         NameofTempFile.append(TecplotSuffix);
@@ -2676 +2669 @@
         string NameofTempFile(tempbasename);
         NameofTempFile.append(NumberName);
-        for(size_t npos = NameofTempFile.find_first_of(' '); npos != -1; npos = NameofTempFile.find(' ', npos))
+        for(size_t npos = NameofTempFile.find_first_of(' '); npos != string::npos; npos = NameofTempFile.find(' ', npos))
         NameofTempFile.erase(npos, 1);
         NameofTempFile.append(Raster3DSuffix);

src/ellipsoid.cpp ¶

@@ -213 +213 @@
  * \param PointsToPick number of points in set to pick
  */
-void PickRandomNeighbouredPointSet(ofstream *out, class Tesselation *T, class LinkedCell *LC, Vector *&x, int PointsToPick)
-{
-        int PointsLeft = 0;
-        int PointsPicked = 0;
-        double value, threshold;
+void PickRandomNeighbouredPointSet(ofstream *out, class Tesselation *T, class LinkedCell *LC, Vector *&x, size_t PointsToPick)
+{
+  size_t PointsLeft = 0;
+  size_t PointsPicked = 0;
         int Nlower[NDIM], Nupper[NDIM];
         set<int> PickedAtomNrs;  // ordered list of picked atoms
@@ -303 +302 @@
                                 }
                 *out << Verbose(2) << "The following points were picked: " << endl;
-                for (int i=0;i<PointsPicked;i++)
+                for (size_t i=0;i<PointsPicked;i++)
                         *out << Verbose(2) << x[i] << endl;
                 if (PointsPicked == PointsToPick)       // break out of loop if we have all
@@ -318 +317 @@
  * \param PointsToPick number of points in set to pick
  */
-void PickRandomPointSet(ofstream *out, class Tesselation *T, Vector *&x, int PointsToPick)
-{
-        int PointsLeft = T->PointsOnBoundaryCount;
-        int PointsPicked = 0;
+void PickRandomPointSet(ofstream *out, class Tesselation *T, Vector *&x, size_t PointsToPick)
+{
+  size_t PointsLeft = (size_t) T->PointsOnBoundaryCount;
+  size_t PointsPicked = 0;
         double value, threshold;
         PointMap *List = &T->PointsOnBoundary;
@@ -348 +347 @@
                 }
         *out << Verbose(2) << "The following points were picked: " << endl;
-        for (int i=0;i<PointsPicked;i++)
+        for (size_t i=0;i<PointsPicked;i++)
                 *out << Verbose(3) << x[i] << endl;
 

src/ellipsoid.hpp ¶

@@ -22 +22 @@
 double SumSquaredDistance (const gsl_vector * x, void * params);
 bool FitPointSetToEllipsoid(ofstream *out, Vector *set, int N, Vector *EllipsoidCenter, double *EllipsoidLength, double *EllipsoidAngle);
-void PickRandomPointSet(ofstream *out, class Tesselation *T, Vector *&x, int N);
-void PickRandomNeighbouredPointSet(ofstream *out, class Tesselation *T, class LinkedCell *LC, Vector *&x, int PointsToPick);
+void PickRandomPointSet(ofstream *out, class Tesselation *T, Vector *&x, size_t PointsToPick);
+void PickRandomNeighbouredPointSet(ofstream *out, class Tesselation *T, class LinkedCell *LC, Vector *&x, size_t PointsToPick);
 void FindDistributionOfEllipsoids(ofstream *out, class Tesselation *T, class LinkedCell *LCList, int N, int number, const char *filename);