Changeset a2a2f7 for src/Jobs

Timestamp:

Apr 29, 2014, 12:42:43 PM (11 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:

ae68b5

Parents:

c9db50

git-author:

Frederik Heber <heber@…> (02/01/14 15:42:09)

git-committer:

Frederik Heber <heber@…> (04/29/14 12:42:43)

Message:

Huge warning fix.

• fixed unused variables.
• fixed set but unused variables.
• fixed signed vs. unsigned int comparison.
• fixed static_warning_test<false, 98> (commented out _IMPLEMENT).

Location:

src/Jobs

Files:

• MPQCJob.cpp (modified) (2 diffs)
• WindowGrid_converter.cpp (modified) (5 diffs)

src/Jobs/MPQCJob.cpp

@@ -57 +57 @@
   FragmentJob(_JobId),
   DoLongrange(MPQCData::DontSampleDensity),
+  DoValenceOnly(MPQCData::DoSampleValenceOnly),
   inputfile(_inputfile),
   grid(_begin, _end, _level)
@@ -66 +67 @@
 MPQCJob::MPQCJob() :
   FragmentJob(JobId::IllegalJob),
-  DoLongrange(MPQCData::DontSampleDensity)
+  DoLongrange(MPQCData::DontSampleDensity),
+  DoValenceOnly(MPQCData::DoSampleValenceOnly)
 {}
 

src/Jobs/WindowGrid_converter.cpp

@@ -109 +109 @@
   const VMG::Index size = grid.Local().Size();
   if (OpenBoundaryConditions)
-    for(N[0]=0; N[0] < size[0]/4; ++N[0])
-      for(N[1]=0; N[1] < size[1]; ++N[1])
-        for(N[2]=0; N[2] < size[2]; ++N[2]) {
-          ASSERT( copyiter != grid.Iterators().Local().End(),
-              "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window.");
-          ++copyiter;
-        }
-  for(N[0]=0; N[0] < length[0]; ++N[0]) {
+    for(N[0]=(size_t)0; N[0] < (size_t)size[0]/(size_t)4; ++N[0])
+      for(N[1]=(size_t)0; N[1] < (size_t)size[1]; ++N[1])
+        for(N[2]=(size_t)0; N[2] < (size_t)size[2]; ++N[2]) {
+          ASSERT( copyiter != grid.Iterators().Local().End(),
+              "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window.");
+          ++copyiter;
+        }
+  for(N[0]=(size_t)0; N[0] < length[0]; ++N[0]) {
     std::advance(griditer, pre_offset[1]*total[2]);
     if (OpenBoundaryConditions)
-      for(N[1]=0; N[1] < size[1]/4; ++N[1])
-        for(N[2]=0; N[2] < size[2]; ++N[2]) {
-          ASSERT( copyiter != grid.Iterators().Local().End(),
-              "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window.");
-          ++copyiter;
-        }
-    for(N[1]=0; N[1] < length[1]; ++N[1]) {
+      for(N[1]=(size_t)0; N[1] < (size_t)size[1]/(size_t)4; ++N[1])
+        for(N[2]=(size_t)0; N[2] < (size_t)size[2]; ++N[2]) {
+          ASSERT( copyiter != grid.Iterators().Local().End(),
+              "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window.");
+          ++copyiter;
+        }
+    for(N[1]=(size_t)0; N[1] < length[1]; ++N[1]) {
       std::advance(griditer, pre_offset[2]);
       if (OpenBoundaryConditions)
-        for(N[2]=0; N[2] < size[2]/4; ++N[2]) {
-          ASSERT( copyiter != grid.Iterators().Local().End(),
-              "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window.");
-          ++copyiter;
-        }
-      for(N[2]=0; N[2] < length[2]; ++N[2]) {
+        for(N[2]=(size_t)0; N[2] < (size_t)size[2]/(size_t)4; ++N[2]) {
+          ASSERT( copyiter != grid.Iterators().Local().End(),
+              "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window.");
+          ++copyiter;
+        }
+      for(N[2]=(size_t)0; N[2] < length[2]; ++N[2]) {
         ASSERT( griditer != window.sampled_grid.end(),
             "InterfaceVMGJob::addGridOntoWindow() - griditer is already at end of window.");
@@ -142 +142 @@
       std::advance(griditer, post_offset[2]);
       if (OpenBoundaryConditions)
-        for(N[2]=0; N[2] < size[2] - size[2]/4 - length[2]; ++N[2]) {
+        for(N[2]=(size_t)0; N[2] < (size_t)size[2] - (size_t)size[2]/(size_t)4 - length[2]; ++N[2]) {
           ASSERT( copyiter != grid.Iterators().Local().End(),
               "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window.");
@@ -150 +150 @@
     std::advance(griditer, post_offset[1]*total[2]);
     if (OpenBoundaryConditions)
-      for(N[1]=0; N[1] < size[1] - size[1]/4 - length[1]; ++N[1])
-        for(N[2]=0; N[2] < size[2]; ++N[2]) {
+      for(N[1]=(size_t)0; N[1] < (size_t)size[1] - (size_t)size[1]/(size_t)4 - length[1]; ++N[1])
+        for(N[2]=(size_t)0; N[2] < (size_t)size[2]; ++N[2]) {
           ASSERT( copyiter != grid.Iterators().Local().End(),
               "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window.");
@@ -158 +158 @@
   }
   if (OpenBoundaryConditions)
-    for(N[0]=0; N[0] < size[0] - size[0]/4 - length[0]; ++N[0])
-      for(N[1]=0; N[1] < size[1]; ++N[1])
-        for(N[2]=0; N[2] < size[2]; ++N[2]) {
+    for(N[0]=(size_t)0; N[0] < (size_t)size[0] - (size_t)size[0]/(size_t)4 - length[0]; ++N[0])
+      for(N[1]=(size_t)0; N[1] < (size_t)size[1]; ++N[1])
+        for(N[2]=(size_t)0; N[2] < (size_t)size[2]; ++N[2]) {
           ASSERT( copyiter != grid.Iterators().Local().End(),
               "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window.");
@@ -230 +230 @@
   if (OpenBoundaryConditions) {
     const VMG::Index size = window.Local().Size();
-    const VMG::Index boundary1size = window.Local().BoundarySize1();
-    const VMG::Index boundary2size = window.Local().BoundarySize2();
-    const VMG::Index halo1size = window.Local().HaloSize1();
-    const VMG::Index halo2size = window.Local().HaloSize2();
+//    const VMG::Index boundary1size = window.Local().BoundarySize1();
+//    const VMG::Index boundary2size = window.Local().BoundarySize2();
+//    const VMG::Index halo1size = window.Local().HaloSize1();
+//    const VMG::Index halo2size = window.Local().HaloSize2();
     // this mimicks VMG::GridIndexTranslations::EndOffset()
     const size_t off = OpenBoundaryConditions ? 1 : 0;
     for (size_t i=0;i<3;++i)
-      pre_offset[i] += (size[i] - off) / 4;
+      pre_offset[i] += ((size_t)size[i] - off) / 4;
     for (size_t i=0;i<3;++i)
-      total[i] = (size[i]);
+      total[i] = ((size_t)size[i]);
     for (size_t i=0;i<3;++i)
-      post_offset[i] = (size[i]) - pre_offset[i] - length[i];
+      post_offset[i] = ((size_t)size[i]) - pre_offset[i] - length[i];
   }