/* * EvaluateStabilityAction.def * * Created on: Apr 18, 2021 * Author: heber */ // all includes and forward declarations necessary for non-integral types below #include // i.e. there is an integer with variable name Z that can be found in // ValueStorage by the token "Z" -> first column: int, Z, "Z" // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value #define paramtypes (boost::filesystem::path) #define paramtokens ("evaluate-stability") #define paramdescriptions ("name of the output csv file") #define paramdefaults (PARAM_DEFAULT("BondFragment_Stability.csv")) #define paramreferences (outputFilename) #define paramvalids \ (DummyValidator< boost::filesystem::path >()) #undef statetypes #undef statereferences // some defines for all the names, you may use ACTION, STATE and PARAMS #define CATEGORY Fragmentation #define MENUNAME "fragmentation" #define MENUPOSITION 13 #define ACTIONNAME EvaluateStability #define TOKEN "evaluate-stability" // finally the information stored in the ActionTrait specialization #define DESCRIPTION "evaluates the stability of the currently selected molecule by removing each bond and evaluating the energy of the products through the homology container." #undef SHORTFORM