Action_Thermostats
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
Last change
on this file since 3c9ac3 was d8ed62, checked in by Frederik Heber <heber@…>, 9 years ago |
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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