source: src/Actions/FragmentationAction/FragmentationAction.def@ 43c79a

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
Last change on this file since 43c79a was 6ba9ba, checked in by Frederik Heber <heber@…>, 13 years ago

Default values are properly set by the Action into their (Action)Parameters.

  • we changed the boost::preprocessor magic to accomplish this.
  • NODEFAULT -> NOPARAM_DEFAULT to be safe.
  • it has been a hell of a lot of work to make it possible to add a construct such as ", default" to the call of a function, either the comma or the default is easy but both could only be accomplished via a list contained in the sequence of default values. Because the list has an explicit NIL element which is taken as NOPARAM_DEFAULT.
  • PARAM_DEFAULT is a macro to wrap the default value into a list.
  • Property mode set to 100644
File size: 2.0 KB
RevLine 
[1fd675]1/*
2 * FragmentationAction.def
3 *
4 * Created on: Aug 26, 2010
5 * Author: heber
6 */
7
8// all includes and forward declarations necessary for non-integral types below
[6ba9ba]9#include <boost/assign.hpp>
[99b0dc]10#include <string>
11#include <vector>
[1fd675]12
[649aaa]13#include "Parameters/Validators/DummyValidator.hpp"
[23958d]14#include "Parameters/Validators/GenericValidators.hpp"
15#include "Parameters/Validators/STLVectorValidator.hpp"
16#include "Parameters/Validators/Specific/BoxLengthValidator.hpp"
17#include "Parameters/Validators/Specific/ParserTypeValidator.hpp"
[649aaa]18
[1fd675]19// i.e. there is an integer with variable name Z that can be found in
20// ValueStorage by the token "Z" -> first column: int, Z, "Z"
[6ba9ba]21// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
[8ac11f]22#define paramtypes (std::string)(double)(unsigned int)(bool)(std::vector<std::string>)
[07a47e]23#define paramtokens ("fragment-molecule")("distance")("order")("DoSaturate")("output-types")
24#define paramdescriptions ("prefix of each fragment file")("distance in space")("order of a discretization, dissection, ...")("do saturate dangling bonds with hydrogen")("type(s) of parsers that output fragment config files")
[6ba9ba]25#define paramdefaults (NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(true)) (PARAM_DEFAULT(std::vector<std::string>(1, std::string("pcp"))))
[07a47e]26#define paramreferences (prefix)(distance)(order)(DoSaturation)(types)
[23958d]27#define paramvalids \
28(DummyValidator< std::string >()) \
29(BoxLengthValidator()) \
30(DummyValidator< unsigned int >()) \
31(DummyValidator< bool >()) \
32(STLVectorValidator< std::vector<std::string> >(1, 10, ParserTypeValidator()))
[1fd675]33
34#undef statetypes
35#undef statereferences
36
37// some defines for all the names, you may use ACTION, STATE and PARAMS
38#define CATEGORY Fragmentation
[052bfd8]39#define MENUNAME "fragmentation"
40#define MENUPOSITION 3
[1fd675]41#define ACTIONNAME Fragmentation
[7811bf]42#define TOKEN "fragment-molecule"
[1fd675]43
[24fbf3]44
45// finally the information stored in the ActionTrait specialization
46#define DESCRIPTION "create for a given molecule into fragments up to given order"
47#define SHORTFORM "f"
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