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FragmentationAction.def@ e5ebaf

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Last change on this file since e5ebaf was ac9ca4, checked in by Frederik Heber <heber@…>, 12 years ago

FragmentAction creates FragmentJobs if no output-types are given.

ExportGraph_ToJobs now creates jobs for a FragmentJobQueue.
new singleton FragmentJobQueue to contain FragmentJobs.
MPQCFragmentController rewritten to use FragmentJobQueue, too.
FragmentationAutomationAction just fills FragmentJobQueue with given fragment-jobs.
added KeySetsContainer::clear().
removed ExportGraph::operator().
Smaller fixes to Fragmentation(Automation)Action w.r.t. optional parameters.
We now require JobMarket 1.1.3, as we need FragmentController::changeId().

Property mode set to 100644

File size: 2.3 KB

Line
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
9	#include <boost/assign.hpp>
10	#include <string>
11	#include <vector>
12
13	#include "Parameters/Validators/DummyValidator.hpp"
14	#include "Parameters/Validators/GenericValidators.hpp"
15	#include "Parameters/Validators/RangeValidator.hpp"
16	#include "Parameters/Validators/STLVectorValidator.hpp"
17	#include "Parameters/Validators/Specific/BoxLengthValidator.hpp"
18	#include "Parameters/Validators/Specific/ParserTypeValidator.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 (std::string)(double)(unsigned int)(bool)(bool)(std::vector<std::string>)(unsigned int)
24	#define paramtokens ("fragment-molecule")("distance")("order")("DoSaturate")("ExcludeHydrogen")("output-types")("grid-level")
25	#define paramdescriptions ("prefix of each fragment file")("distance in space")("order of a discretization, dissection, ...")("do saturate dangling bonds with hydrogen")("whether to exclude hydrogen in the bond graph dissection or not")("type(s) of parsers that output fragment config files")("resolution of density sampling multigrid")
26	#define paramdefaults (NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(true))(PARAM_DEFAULT(true))(NOPARAM_DEFAULT)(PARAM_DEFAULT(5))
27	#define paramreferences (prefix)(distance)(order)(DoSaturation)(HowtoTreatHydrogen)(types)(level)
28	#define paramvalids \
29	(DummyValidator< std::string >()) \
30	(BoxLengthValidator()) \
31	(DummyValidator< unsigned int >()) \
32	(DummyValidator< bool >()) \
33	(DummyValidator< bool >()) \
34	(STLVectorValidator< std::vector<std::string> >(0, 10, ParserTypeValidator())) \
35	(RangeValidator< unsigned int >(1, 10))
36
37	#undef statetypes
38	#undef statereferences
39
40	// some defines for all the names, you may use ACTION, STATE and PARAMS
41	#define CATEGORY Fragmentation
42	#define MENUNAME "fragmentation"
43	#define MENUPOSITION 3
44	#define ACTIONNAME Fragmentation
45	#define TOKEN "fragment-molecule"
46
47
48	// finally the information stored in the ActionTrait specialization
49	#define DESCRIPTION "create for a given molecule into fragments up to given order"
50	#define SHORTFORM "f"

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