Ignore:
Timestamp:
Nov 4, 2016, 9:37:49 AM (8 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable
Children:
16c6f7
Parents:
95304c
git-author:
Frederik Heber <heber@…> (10/02/16 13:24:41)
git-committer:
Frederik Heber <heber@…> (11/04/16 09:37:49)
Message:

MPQCData additionally stores the atomic number per nuclei.

  • in case of DoSampleValenceOnly the charge does not represent the atomic number and moreover it is no longer unique. However, we need this unique association for fitting potentials to the fragment results.
  • TESTFIX: set all tests to XFAIL that parse either fragmentation results or homologies.
  • TESTFIX: needed to adapt HomologyContainerUnitTest which uses FragmentStub.
  • TESTFIX: needed to adapt FragmentUnitTest.
Location:
src/Fragmentation/Summation/Containers
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • src/Fragmentation/Summation/Containers/MPQCData.cpp

    r95304c r6829d2  
    139139        +toString(instance.sampled_grid.getWindowGridPoints())+" and was "+toString(window_gridpoints));
    140140    instance.positions = other.positions;
     141    instance.atomicnumbers = other.atomicnumbers;
    141142    instance.charges = other.charges;
    142143    instance.times = other.times;
  • src/Fragmentation/Summation/Containers/MPQCData.hpp

    r95304c r6829d2  
    110110  SamplingGrid sampled_grid;
    111111
    112   // nuclei positions and charges
     112  // nuclei positions, atomic numbers and charges
    113113  std::vector< std::vector<double> > positions;
     114  std::vector< unsigned int > atomicnumbers;
    114115  std::vector<double> charges;
    115116
     
    161162    ar & positions;
    162163    ar & charges;
     164    if (version > 3)
     165      ar & atomicnumbers;
    163166    ar & times.total_walltime;
    164167    ar & times.total_cputime;
     
    174177};
    175178
    176 BOOST_CLASS_VERSION(MPQCData, 3)
     179BOOST_CLASS_VERSION(MPQCData, 4)
    177180
    178181std::ostream & operator<<(std::ostream &ost, const MPQCData &data);
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