Changeset 65684f for src

Timestamp:

Jun 7, 2008, 1:21:33 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:

d52ea1b

Parents:

fa40b5

Message:

these are all smaller fixes due to extensively enabled compiler warnings

e.g. local variable shadows definition of a global one

File:

• src/vector.cpp (modified) (10 diffs)

src/vector.cpp

@@ -354 +354 @@
 {
   double projection;
-  projection = ScalarProduct(n)/((vector *)n)->ScalarProduct(n);    // remove constancy from n (keep as logical one)
+  projection = ScalarProduct(n)/n->ScalarProduct(n);    // remove constancy from n (keep as logical one)
   // withdraw projected vector twice from original one
   cout << Verbose(1) << "Vector: ";
@@ -458 +458 @@
  * \return true - success, false - failure (null vector given)
  */
-bool vector::GetOneNormalVector(const vector *vector)
+bool vector::GetOneNormalVector(const vector *GivenVector)
 {
   int Components[NDIM]; // contains indices of non-zero components
@@ -466 +466 @@
 
   cout << Verbose(4);
-  vector->Output((ofstream *)&cout);
+  GivenVector->Output((ofstream *)&cout);
   cout << endl;
   for (j=NDIM;j--;)
@@ -472 +472 @@
   // find two components != 0
   for (j=0;j<NDIM;j++)
-    if (fabs(vector->x[j]) > MYEPSILON)
+    if (fabs(GivenVector->x[j]) > MYEPSILON)
       Components[Last++] = j;
   cout << Verbose(4) << Last << " Components != 0: (" << Components[0] << "," << Components[1] << "," << Components[2] << ")" << endl;
@@ -479 +479 @@
     case 3:  // threecomponent system
     case 2:  // two component system
-      norm = sqrt(1./(vector->x[Components[1]]*vector->x[Components[1]]) + 1./(vector->x[Components[0]]*vector->x[Components[0]]));
+      norm = sqrt(1./(GivenVector->x[Components[1]]*GivenVector->x[Components[1]]) + 1./(GivenVector->x[Components[0]]*GivenVector->x[Components[0]]));
       x[Components[2]] = 0.;
       // in skp both remaining parts shall become zero but with opposite sign and third is zero
-      x[Components[1]] = -1./vector->x[Components[1]] / norm;
-      x[Components[0]] = 1./vector->x[Components[0]] / norm;
+      x[Components[1]] = -1./GivenVector->x[Components[1]] / norm;
+      x[Components[0]] = 1./GivenVector->x[Components[0]] / norm;
       return true;
       break;
@@ -519 +519 @@
      gsl_multimin_fminimizer_nmsimplex;
    gsl_multimin_fminimizer *s = NULL;
-   gsl_vector *ss, *x;
+   gsl_vector *ss, *y;
    gsl_multimin_function minex_func;
  
@@ -528 +528 @@
    /* Initial vertex size vector */
    ss = gsl_vector_alloc (np);
-   x = gsl_vector_alloc (np);
+   y = gsl_vector_alloc (np);
  
    /* Set all step sizes to 1 */
@@ -538 +538 @@
         
          for (i=NDIM;i--;)
-                gsl_vector_set(x, i, (vectors[0]->x[i] - vectors[1]->x[i])/2.); 
+                gsl_vector_set(y, i, (vectors[0]->x[i] - vectors[1]->x[i])/2.); 
          
    /* Initialize method and iterate */
@@ -546 +546 @@
  
    s = gsl_multimin_fminimizer_alloc (T, np);
-   gsl_multimin_fminimizer_set (s, &minex_func, x, ss);
+   gsl_multimin_fminimizer_set (s, &minex_func, y, ss);
  
    do
@@ -575 +575 @@
   for (i=(size_t)np;i--;)
     this->x[i] = gsl_vector_get(s->x, i);
-   gsl_vector_free(x);
+   gsl_vector_free(y);
    gsl_vector_free(ss);
    gsl_multimin_fminimizer_free (s);