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FragmentationAction.def@ 3b0cfc

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Last change on this file since 3b0cfc was 9291d04, checked in by Frederik Heber <heber@…>, 13 years ago

Split saturation with hydrogen of treatment of hydrogen.

now saturation means dangling bonds are saturated, and treatment means that in a bond graph hydrogen is skipped.
FragmentationAction and DepthFirstSearchAction adapted in options.

Property mode set to 100644

File size: 2.2 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/STLVectorValidator.hpp"
16	#include "Parameters/Validators/Specific/BoxLengthValidator.hpp"
17	#include "Parameters/Validators/Specific/ParserTypeValidator.hpp"
18
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"
21	// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
22	#define paramtypes (std::string)(double)(unsigned int)(bool)(bool)(std::vector<std::string>)
23	#define paramtokens ("fragment-molecule")("distance")("order")("DoSaturate")("ExcludeHydrogen")("output-types")
24	#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")
25	#define paramdefaults (NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(true))(PARAM_DEFAULT(true))(PARAM_DEFAULT(std::vector<std::string>(1, std::string("pcp"))))
26	#define paramreferences (prefix)(distance)(order)(DoSaturation)(HowtoTreatHydrogen)(types)
27	#define paramvalids \
28	(DummyValidator< std::string >()) \
29	(BoxLengthValidator()) \
30	(DummyValidator< unsigned int >()) \
31	(DummyValidator< bool >()) \
32	(DummyValidator< bool >()) \
33	(STLVectorValidator< std::vector<std::string> >(1, 10, ParserTypeValidator()))
34
35	#undef statetypes
36	#undef statereferences
37
38	// some defines for all the names, you may use ACTION, STATE and PARAMS
39	#define CATEGORY Fragmentation
40	#define MENUNAME "fragmentation"
41	#define MENUPOSITION 3
42	#define ACTIONNAME Fragmentation
43	#define TOKEN "fragment-molecule"
44
45
46	// finally the information stored in the ActionTrait specialization
47	#define DESCRIPTION "create for a given molecule into fragments up to given order"
48	#define SHORTFORM "f"

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