Changeset 8b58ac for src/Actions


Ignore:
Timestamp:
Nov 16, 2012, 2:03:40 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:
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)
Message:

KeySetsContainer::ParseKeySets() may now parse arbitrary files.

File:
1 edited

Legend:

Unmodified
Added
Removed
  • src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

    rfb69e9 r8b58ac  
    3838
    3939#include "CodePatterns/MemDebug.hpp"
    40 
    41 #include <boost/assign.hpp>
    4240
    4341#include "CodePatterns/Assert.hpp"
     
    6058#include "Fragmentation/Summation/printSum.hpp"
    6159#include "Graph/DepthFirstSearchAnalysis.hpp"
     60#include "Helpers/defs.hpp"
    6261#include "Jobs/MPQCJob.hpp"
    6362#include "Jobs/MPQCData.hpp"
     
    7978
    8079using namespace MoleCuilder;
    81 
    82 using namespace boost::assign;
    8380
    8481// and construct the stuff
     
    282279  // initialise indices
    283280  KeySetsContainer KeySet;
     281  KeySetsContainer ForceKeySet;
    284282  if (!Energy.InitialiseIndices()) return false;
    285283
    286284  if (!Force.ParseIndices(KeySetFilename.c_str())) return false;
    287285
    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  }
    291297
    292298  // forces need different keysets: they must include hydrogen
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