/* * FragmentationAction.def * * Created on: Aug 26, 2010 * Author: heber */ // all includes and forward declarations necessary for non-integral types below #include #include #include #include "Parameters/Validators/DummyValidator.hpp" #include "Parameters/Validators/GenericValidators.hpp" #include "Parameters/Validators/STLVectorValidator.hpp" #include "Parameters/Validators/Specific/BoxLengthValidator.hpp" #include "Parameters/Validators/Specific/ParserTypeValidator.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 (std::string)(double)(unsigned int)(bool)(std::vector) #define paramtokens ("fragment-molecule")("distance")("order")("DoSaturate")("output-types") #define paramdescriptions ("prefix of each fragment file")("distance in space")("order of a discretization, dissection, ...")("do saturate dangling bonds with hydrogen")("type(s) of parsers that output fragment config files") #define paramdefaults (NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(true)) (PARAM_DEFAULT(std::vector(1, std::string("pcp")))) #define paramreferences (prefix)(distance)(order)(DoSaturation)(types) #define paramvalids \ (DummyValidator< std::string >()) \ (BoxLengthValidator()) \ (DummyValidator< unsigned int >()) \ (DummyValidator< bool >()) \ (STLVectorValidator< std::vector >(1, 10, ParserTypeValidator())) #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 3 #define ACTIONNAME Fragmentation #define TOKEN "fragment-molecule" // finally the information stored in the ActionTrait specialization #define DESCRIPTION "create for a given molecule into fragments up to given order" #define SHORTFORM "f"