Changeset e8e472b for src

Timestamp:

Aug 15, 2013, 8:41:17 AM (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:

27ef5c

Parents:

049d4a

git-author:

Frederik Heber <heber@…> (04/14/13 19:24:30)

git-committer:

Frederik Heber <heber@…> (08/15/13 08:41:17)

Message:

Changes in VMG interface.

• discretization schemes moved from samples/ to discretizations/.
• PrintStringOnce now replaced by more general PrintOnce with "Debug" level.

Location:

src/Jobs

Files:

• InterfaceVMGJob.cpp (modified) (3 diffs)
• VMGDebugGridJob.cpp (modified) (1 diff)
• VMGJob.cpp (modified) (1 diff)

src/Jobs/InterfaceVMGJob.cpp

@@ -189 +189 @@
     charge_sum += grid.GetVal(*grid_iter);
   charge_sum = element_volume * comm.GlobalSum(charge_sum);
-  comm.PrintStringOnce("Grid charge integral: %e", charge_sum/(4.0 * VMG::Math::pi));
+  comm.PrintOnce(Debug, "Grid charge integral: %e", charge_sum/(4.0 * VMG::Math::pi));
 
   if (DoPrintDebug) {
@@ -234 +234 @@
     potential_sum += grid.GetVal(*grid_iter);
   potential_sum = element_volume * comm.GlobalSum(potential_sum);
-  comm.PrintStringOnce("Grid potential sum: %e", potential_sum);
+  comm.PrintOnce(Debug, "Grid potential sum: %e", potential_sum);
 
   {
     Grid::iterator grid_iter = grid.Iterators().Local().Begin();
-    comm.PrintStringOnce("Grid potential at (0,0,0): %e", grid.GetVal(*grid_iter));
+    comm.PrintOnce(Debug, "Grid potential at (0,0,0): %e", grid.GetVal(*grid_iter));
   }
 
@@ -358 +358 @@
   e = comm.GlobalSumRoot(e);
 
-  comm.PrintStringOnce("E_long:         %e", e_long);
-  comm.PrintStringOnce("E_short_peak:   %e", e_short_peak);
-  comm.PrintStringOnce("E_short_spline: %e", e_short_spline);
-  comm.PrintStringOnce("E_self:         %e", e_self);
-  comm.PrintStringOnce("E_total:        %e", e);
-  comm.PrintStringOnce("E_total*:       %e", e_long + e_short_peak + e_short_spline - e_self);
+  comm.PrintOnce(Debug, "E_long:         %e", e_long);
+  comm.PrintOnce(Debug, "E_short_peak:   %e", e_short_peak);
+  comm.PrintOnce(Debug, "E_short_spline: %e", e_short_spline);
+  comm.PrintOnce(Debug, "E_self:         %e", e_self);
+  comm.PrintOnce(Debug, "E_total:        %e", e);
+  comm.PrintOnce(Debug, "E_total*:       %e", e_long + e_short_peak + e_short_spline - e_self);
 
   returndata.nuclei_long = e_long;

src/Jobs/VMGDebugGridJob.cpp

@@ -54 +54 @@
 #endif
 #include "cycles/cycle_cs_periodic.hpp"
+#include "discretization/discretization_poisson_fd.hpp"
 #include "grid/multigrid.hpp"
 //#include "grid/tempgrid.hpp"
 #include "level/level_operator_cs.hpp"
 #include "level/stencils.hpp"
-#include "samples/discretization_poisson_fd.hpp"
 #include "smoother/gsrb_poisson_4.hpp"
 #include "solver/givens.hpp"

src/Jobs/VMGJob.cpp

@@ -55 +55 @@
 #endif
 #include "cycles/cycle_cs_periodic.hpp"
+#include "discretization/discretization_poisson_fd.hpp"
 #include "grid/multigrid.hpp"
 //#include "grid/tempgrid.hpp"
 #include "level/level_operator_cs.hpp"
 #include "level/stencils.hpp"
-#include "samples/discretization_poisson_fd.hpp"
 #include "smoother/gsrb_poisson_4.hpp"
 #include "solver/givens.hpp"