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
Candidate_v1.7.0
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
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Last change
on this file since d76d65 was e355b31, checked in by Frederik Heber <heber@…>, 12 years ago |
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Added both_sampled_potential to VMGData, analogous to nuclei_longrange.
- AnalyseFragmentationResultsAction sets both both_sampled_potential and
nuclei_longrange from second set of longrange calculations.
- we require the combined potential for fitting partial nuclei charges
- fixed typo in testsuite-fragmentation-analyse-fragment-results.at
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-
Property mode
set to
100644
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File size:
1.4 KB
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| 1 | /*
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| 2 | * VMGData.hpp
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| 3 | *
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| 4 | * Created on: Aug 6, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef VMGDATA_HPP_
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| 9 | #define VMGDATA_HPP_
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| 10 |
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| 11 |
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 |
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| 17 |
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| 18 | #include <boost/serialization/access.hpp>
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| 19 | #include <boost/serialization/vector.hpp>
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| 20 |
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| 21 | #include <iosfwd>
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| 22 | #include <vector>
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| 23 |
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| 24 | #include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
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| 25 |
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| 26 | /** This struct contains all returned data from an VMGJob
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| 27 | *
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| 28 | */
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| 29 | struct VMGData
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| 30 | {
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| 31 | /** Constructor for class VMGData.
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| 32 | *
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| 33 | * \param _props properties of sampled potential
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| 34 | */
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| 35 | VMGData(const SamplingGridProperties &_props);
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| 36 |
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| 37 | /** Default constructor for class VMGData.
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| 38 | *
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| 39 | */
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| 40 | VMGData();
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| 41 |
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| 42 | //!> sampled potential on the grid as output
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| 43 | SamplingGrid sampled_potential;
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| 44 | //!> sampled potential on the grid as output
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| 45 | SamplingGrid both_sampled_potential;
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| 46 | //!> nuclei long-range contribution to energy
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| 47 | double nuclei_long;
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| 48 | //!> electron long-range contribution to energy
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| 49 | double electron_long;
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| 50 |
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| 51 | private:
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| 52 | friend class boost::serialization::access;
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| 53 | // serialization
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| 54 | template <typename Archive>
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| 55 | void serialize(Archive& ar, const unsigned int version)
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| 56 | {
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| 57 | ar & sampled_potential;
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| 58 | if (version > 1)
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| 59 | ar & both_sampled_potential;
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| 60 | if (version > 0)
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| 61 | ar & nuclei_long;
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| 62 | ar & electron_long;
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| 63 | }
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| 64 | };
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| 65 |
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| 66 | BOOST_CLASS_VERSION(VMGData, 2)
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| 67 |
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| 68 | std::ostream & operator<<(std::ostream &ost, const VMGData &data);
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| 69 |
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| 70 |
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| 71 | #endif /* VMGDATA_HPP_ */
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