source: src/Actions/FragmentationAction/FitPotentialAction.def@ baccf6

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
Last change on this file since baccf6 was baccf6, checked in by Frederik Heber <heber@…>, 11 years ago

FitPotentialAction now uses new CompoundPotential to fit.
  • Property mode set to 100644
File size: 2.3 KB
Line 
1/*
2 * FitPotentialAction.def
3 *
4 * Created on: Apr 08, 2013
5 * Author: heber
6 */
7
8// all includes and forward declarations necessary for non-integral types below
9#include <boost/filesystem/path.hpp>
10#include <string>
11#include <vector>
12
13#include "Parameters/Validators/DummyValidator.hpp"
14#include "Parameters/Validators/RangeValidator.hpp"
15#include "Parameters/Validators/STLVectorValidator.hpp"
16#include "Parameters/Validators/Specific/ElementValidator.hpp"
17#include "Parameters/Validators/Specific/FilePresentValidator.hpp"
18#include "Parameters/Validators/Specific/PotentialTypeValidator.hpp"
19
20// i.e. there is an integer with variable name Z that can be found in
21// ValueStorage by the token "Z" -> first column: int, Z, "Z"
22// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
23#define paramtypes (boost::filesystem::path)(std::string)(boost::filesystem::path)(std::vector<const element *>)(std::vector<const element *>)(unsigned int)
24#define paramtokens ("homology-file")("fit-potential")("potential-file")("potential-charges")("fragment-charges")("take-best-of")
25#define paramdescriptions ("homology file to parse")("potential type to fit")("potential file specifying multiple potentials to fit")("charges specifying the potential")("charges specifying the fragment")("take the best among this many approximations")
26#define paramdefaults (NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))
27#define paramreferences (homology_file)(potentialtype)(potential_file)(charges)(fragment)(best_of_howmany)
28#define paramvalids \
29(FilePresentValidator()) \
30(PotentialTypeValidator()) \
31(DummyValidator<boost::filesystem::path>()) \
32(STLVectorValidator< std::vector<const element *> >(0,99, ElementValidator())) \
33(STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
34(RangeValidator< unsigned int>(1,99))
35
36#undef statetypes
37#undef statereferences
38
39// some defines for all the names, you may use ACTION, STATE and PARAMS
40#define CATEGORY Fragmentation
41#define MENUNAME "fragmentation"
42#define MENUPOSITION 6
43#define ACTIONNAME FitPotential
44#define TOKEN "fit-potential"
45
46
47// finally the information stored in the ActionTrait specialization
48#define DESCRIPTION "fit an empirical potential to the given part of a specified fragment"
49#undef SHORTFORM
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