/* * StructuralOptimizationAction.def * * Created on: Aug 02, 2014 * Author: heber */ // all includes and forward declarations necessary for non-integral types below #include "Parameters/Validators/GenericValidators.hpp" // 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 (unsigned int)(bool) #define paramtokens ("steps")("output-every-step") #define paramdescriptions ("numer of MD steps to perform")("whether we should update the timestep in each descent step sp as to visualize the minimisation") #define paramdefaults (NOPARAM_DEFAULT)(PARAM_DEFAULT("0")) #define paramreferences (steps)(DoOutput) #define paramvalids \ (NotZeroValidator< unsigned int >()) \ (DummyValidator()) #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 6 #define ACTIONNAME StructuralOptimization #define TOKEN "optimize-structure" // finally the information stored in the ActionTrait specialization #define DESCRIPTION "optimize the selected atoms by calculating forces via the fragmentation scheme" #undef SHORTFORM