source: src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.def@ ce70d25

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Last change on this file since ce70d25 was 666e9e, checked in by Frederik Heber <heber@…>, 9 years ago

VMGFragmentController and FragmentationAutomationAction accept UseImplicitCharge.

  • this causes nuclei charges for the full solution to be taken from the ParticleRegistry that contains partial charges table and not the elementary charges.
  • Property mode set to 100644
File size: 1.7 KB
Line 
1/*
2 * AnalyseFragmentationResultsAction.def
3 *
4 * Created on: Mar 8, 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
12#include "Parameters/Validators/DummyValidator.hpp"
13
14// i.e. there is an integer with variable name Z that can be found in
15// ValueStorage by the token "Z" -> first column: int, Z, "Z"
16// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
17#define paramtypes (boost::filesystem::path)(bool)(std::string)(bool)
18#define paramtokens ("fragment-resultfile")("store-grids")("fragment-prefix")("UseImplicitCharges")
19#define paramdescriptions ("parse fragment results from the given file")("whether to store sampled grids in homology files")("prefix of each fragment file")("whether to model any non-selected atoms by partial charges implicitly")
20#define paramdefaults (NOPARAM_DEFAULT)(PARAM_DEFAULT("0"))(PARAM_DEFAULT("BondFragment"))(PARAM_DEFAULT("0"))
21#define paramreferences (resultsfile)(DoStoreGrids)(prefix)(UseImplicitCharges)
22#define paramvalids \
23(DummyValidator< boost::filesystem::path >()) \
24(DummyValidator< bool >()) \
25(DummyValidator< std::string >()) \
26(DummyValidator< bool >())
27
28#undef statetypes
29#undef statereferences
30
31// some defines for all the names, you may use ACTION, STATE and PARAMS
32#define CATEGORY Fragmentation
33#define MENUNAME "fragmentation"
34#define MENUPOSITION 4
35#define ACTIONNAME AnalyseFragmentationResults
36#define TOKEN "analyse-fragment-results"
37
38
39// finally the information stored in the ActionTrait specialization
40#define DESCRIPTION "analyses previously calculated results"
41#undef SHORTFORM
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