Changeset a9558f for src/Jobs/MPQCCommandJob_MPQCData.cpp

Timestamp:

Oct 26, 2012, 3:54:07 PM (12 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:

4bc75d

Parents:

28e894

git-author:

Frederik Heber <heber@…> (07/12/12 10:40:29)

git-committer:

Frederik Heber <heber@…> (10/26/12 15:54:07)

Message:

Restructured MPQCData, added times, and nuclear repulsion energy.

• constructors for MPQCData's energy_t and times_t, setting all to zero.

File:

• src/Jobs/MPQCCommandJob_MPQCData.cpp (modified) (3 diffs)

src/Jobs/MPQCCommandJob_MPQCData.cpp

@@ -43 +43 @@
 #include "LinearAlgebra/defs.hpp"
 
-
-/** Constructor for class MPQCData.
- *
- */
-MPQCData::MPQCData() :
-    energy(0.)
+MPQCData::energy_t::energy_t() :
+  total(0.),
+  nuclear_repulsion(0.),
+  electron_repulsion(0.),
+  correlation(0.),
+  overlap(0.),
+  kinetic(0.),
+  hcore(0.)
 {}
 
-/** Destructor for class MPQCData.
- *
- */
-MPQCData::~MPQCData()
+MPQCData::times_t::times_t() :
+  walltime(0.),
+  cputime(0.),
+  flops(0.)
 {}
 
@@ -62 +64 @@
 bool MPQCData::operator==(const MPQCData &other) const
 {
-  if (fabs(energy - other.energy) > std::numeric_limits<double>::epsilon()) {
+  if (fabs(energies.total - other.energies.total) > std::numeric_limits<double>::epsilon()) {
     LOG(1, "INFO: Energy's in MPQCData differ: "
-        << energy << " != " << other.energy << ".");
+        << energies.total << " != " << other.energies.total << ".");
     return false;
   }
@@ -85 +87 @@
 std::ostream & operator<<(std::ostream &ost, const MPQCData &data)
 {
-  ost << "Energy: " << data.energy << "\t";
-  ost << "Forces: " << data.forces;
+  ost << "Energy: " << data.energies.total << "\t";
+  ost << "Forces: " << data.forces << "\t";
+  ost << "Times: " << data.times.walltime << ", " << data.times.cputime << ", " << data.times.flops;
   return ost;
 }