Changeset 8b58ac for src/Actions
- Timestamp:
- Nov 16, 2012, 2:03:40 PM (12 years ago)
- 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:
- a67a04
- Parents:
- fb69e9
- git-author:
- Frederik Heber <heber@…> (11/16/12 14:01:22)
- git-committer:
- Frederik Heber <heber@…> (11/16/12 14:03:40)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Actions/FragmentationAction/FragmentationAutomationAction.cpp
rfb69e9 r8b58ac 38 38 39 39 #include "CodePatterns/MemDebug.hpp" 40 41 #include <boost/assign.hpp>42 40 43 41 #include "CodePatterns/Assert.hpp" … … 60 58 #include "Fragmentation/Summation/printSum.hpp" 61 59 #include "Graph/DepthFirstSearchAnalysis.hpp" 60 #include "Helpers/defs.hpp" 62 61 #include "Jobs/MPQCJob.hpp" 63 62 #include "Jobs/MPQCData.hpp" … … 79 78 80 79 using namespace MoleCuilder; 81 82 using namespace boost::assign;83 80 84 81 // and construct the stuff … … 282 279 // initialise indices 283 280 KeySetsContainer KeySet; 281 KeySetsContainer ForceKeySet; 284 282 if (!Energy.InitialiseIndices()) return false; 285 283 286 284 if (!Force.ParseIndices(KeySetFilename.c_str())) return false; 287 285 288 if (!KeySet.ParseKeySets(KeySetFilename.c_str(), Force.RowCounter, Force.MatrixCounter)) return false; 289 290 /// prepare for OrthogonalSummation 286 { 287 std::stringstream filename; 288 filename << FRAGMENTPREFIX << KEYSETFILE; 289 if (!KeySet.ParseKeySets(KeySetFilename, filename.str(), FragmentCounter)) return false; 290 } 291 292 { 293 std::stringstream filename; 294 filename << FRAGMENTPREFIX << FORCESFILE; 295 if (!ForceKeySet.ParseKeySets(KeySetFilename, filename.str(), FragmentCounter)) return false; 296 } 291 297 292 298 // forces need different keysets: they must include hydrogen
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