ForceAnnealing_goodresults
ForceAnnealing_tocheck
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Last change
on this file since adbeca was d203350, checked in by Frederik Heber <heber@…>, 9 years ago |
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Removed parsing and saving of fragment results in analyse-fragment-results and fragmentation-automation.
- TESTFIX: regression test analyse-fragment-results now needs to call
parse-fragment-results before analysis.
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-
Property mode
set to
100644
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File size:
1.5 KB
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| 1 | /*
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| 2 | * AnalyseFragmentationResultsAction.def
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| 3 | *
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| 4 | * Created on: Mar 8, 2013
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | // all includes and forward declarations necessary for non-integral types below
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| 9 | #include <boost/filesystem/path.hpp>
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| 10 | #include <string>
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| 11 |
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| 12 | #include "Parameters/Validators/DummyValidator.hpp"
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| 13 |
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| 14 | // i.e. there is an integer with variable name Z that can be found in
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| 15 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 16 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 17 | #define paramtypes (bool)(std::string)(bool)
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| 18 | #define paramtokens ("store-grids")("fragment-prefix")("UseImplicitCharges")
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| 19 | #define paramdescriptions ("whether to store sampled grids in homology files")("prefix of each fragment file")("whether to model any non-selected atoms by partial charges implicitly")
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| 20 | #define paramdefaults (PARAM_DEFAULT("0"))(PARAM_DEFAULT("BondFragment"))(PARAM_DEFAULT("0"))
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| 21 | #define paramreferences (DoStoreGrids)(prefix)(UseImplicitCharges)
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| 22 | #define paramvalids \
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| 23 | (DummyValidator< bool >()) \
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| 24 | (DummyValidator< std::string >()) \
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| 25 | (DummyValidator< bool >())
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| 26 |
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| 27 | #undef statetypes
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| 28 | #undef statereferences
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| 29 |
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| 30 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 31 | #define CATEGORY Fragmentation
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| 32 | #define MENUNAME "fragmentation"
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| 33 | #define MENUPOSITION 4
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| 34 | #define ACTIONNAME AnalyseFragmentationResults
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| 35 | #define TOKEN "analyse-fragment-results"
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| 36 |
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| 37 |
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| 38 | // finally the information stored in the ActionTrait specialization
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| 39 | #define DESCRIPTION "analyses previously calculated results"
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| 40 | #undef SHORTFORM
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