Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
Candidate_v1.7.0
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_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
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
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
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
SaturateAtoms_findBestMatching
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 1af2ae was d8ed62, checked in by Frederik Heber <heber@…>, 9 years ago |
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Rewrote FitPartialChargesAction to fit charges to currently selected atoms.
- required AtomFragmentsMap in order to associate fragments to atoms.
- updated documentation to match change in action.
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-
Property mode
set to
100644
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File size:
1.6 KB
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| 1 | /*
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| 2 | * FitPartialChargesAction.def
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| 3 | *
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| 4 | * Created on: Jul 03, 2013
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | // all includes and forward declarations necessary for non-integral types below
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| 9 | #include <boost/filesystem/path.hpp>
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| 10 | #include "Element/element.hpp"
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| 11 | #include <vector>
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| 12 |
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| 13 | #include "Parameters/Validators/DummyValidator.hpp"
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| 14 | #include "Parameters/Validators/GenericValidators.hpp"
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| 15 | #include "Parameters/Validators/STLVectorValidator.hpp"
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| 16 | #include "Parameters/Validators/Specific/ElementValidator.hpp"
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| 17 |
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| 18 | // i.e. there is an integer with variable name Z that can be found in
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| 19 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 20 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 21 | #define paramtypes (double)(bool)
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| 22 | #define paramtokens ("radius")("enforce-net-zero-charge")
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| 23 | #define paramdescriptions ("radius of sphere around nuclei where potential does not need to match")("whether to make the sum of fitted charged become zero")
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| 24 | #define paramdefaults (PARAM_DEFAULT(0))(PARAM_DEFAULT(1))
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| 25 | #define paramreferences (radius)(enforceZeroCharge)
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| 26 | #define paramvalids \
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| 27 | (NonNegativeValidator<double>()) \
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| 28 | (DummyValidator<bool>())
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| 29 |
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| 30 | #undef statetypes
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| 31 | #undef statereferences
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| 32 |
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| 33 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 34 | #define CATEGORY Potential
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| 35 | #define MENUNAME "potential"
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| 36 | #define MENUPOSITION 4
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| 37 | #define ACTIONNAME FitPartialCharges
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| 38 | #define TOKEN "fit-partial-charges"
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| 39 |
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| 40 |
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| 41 | // finally the information stored in the ActionTrait specialization
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| 42 | #define DESCRIPTION "fits partial nuclear charges to selected atoms from averages over homologous fragments containing sampled charge grids."
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| 43 | #undef SHORTFORM
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