source: src/Actions/FragmentationAction/StoreSaturatedFragmentAction.def@ 1ca493a

Candidate_v1.7.0 stable
Last change on this file since 1ca493a was f4b6bc9, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Query::handle() no longer returns bool but has internal result flag.

  • we use this flag conditionally in setResult(), i.e. if the handle() has failed, then we should not set its result which might overwrite a present default value in the parameter.
  • this fixes the problem with StepWorldTime which has a default value of 1 but which was overwritten with 0 because of the non-conditionally calling of setResult().
  • this required change of "output-types" default parameter to an empty vector. So far, we were just lucky that this actually worked.
  • also StoreSaturatedFragmentAction needed the same change as default values have to be consistent over the specific token.
  • Property mode set to 100644
File size: 1.7 KB
Line 
1/*
2 * StoreSaturatedFragmentAction.def
3 *
4 * Created on: Feb 26, 2013
5 * Author: heber
6 */
7
8// all includes and forward declarations necessary for non-integral types below
9#include <string>
10#include <vector>
11
12#include "Parameters/Validators/DummyValidator.hpp"
13#include "Parameters/Validators/STLVectorValidator.hpp"
14#include "Parameters/Validators/Specific/ParserTypeValidator.hpp"
15
16// i.e. there is an integer with variable name Z that can be found in
17// ValueStorage by the token "Z" -> first column: int, Z, "Z"
18// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
19#define paramtypes (std::string)(bool)(std::vector<std::string>)
20#define paramtokens ("store-saturated-fragment")("DoSaturate")("output-types")
21#define paramdescriptions ("name of fragment file")("do saturate dangling bonds with hydrogen")("type(s) of parsers that output fragment config files")
22#define paramdefaults (NOPARAM_DEFAULT)(PARAM_DEFAULT(true))(PARAM_DEFAULT(std::vector<std::string>()))
23#define paramreferences (prefix)(DoSaturation)(types)
24#define paramvalids \
25(DummyValidator< std::string >()) \
26(DummyValidator< bool >()) \
27(STLVectorValidator< std::vector<std::string> >(1, 10, ParserTypeValidator()))
28
29#undef statetypes
30#undef statereferences
31
32// some defines for all the names, you may use ACTION, STATE and PARAMS
33#define CATEGORY Fragmentation
34#define MENUNAME "fragmentation"
35#define MENUPOSITION 4
36#define ACTIONNAME StoreSaturatedFragment
37#define TOKEN "store-saturated-fragment"
38
39
40// finally the information stored in the ActionTrait specialization
41#define DESCRIPTION "store all selected atoms as a single fragment with dangling bonds satured by hydrogen"
42#undef SHORTFORM
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