Ensemble

If you want to implement a system where the macroscopic variables go further than Volume and Temperature, you probably want to add a new Ensemble. In practice, add a new Ensemble is define new global variables that can be read and written from all parts of the code. So you have to implement the private atributes that contains the global variables, and the methods to write and read them. Also updateDataEntry() handles the comunication with the dataEntry object.

#include "GlobalData/Ensemble/EnsembleHandler.cuh"
#include "GlobalData/Ensemble/EnsembleFactory.cuh"

namespace uammd{
namespace structured{
namespace Ensemble{

    class myEnsemble: public EnsembleHandler{

        private:

            Box box;
            real temperature;
            real myVariable;

        public:

            myEnsemble(DataEntry& data):EnsembleHandler(data){

                auto ensembleData = data.getDataMap();

                temperature   = ensembleData[0]["temperature"];

                real3 boxSize = real3(ensembleData[0]["box"]);
                box           = Box(boxSize);

                myVariable        = ensembleData[0]["myVariable"];
            }

            Box  getBox()         override{return box;}
            real getTemperature() override{return temperature;}
            real getMyVariable()  override{return myVariable;}

            void setBox(Box newBox)                  override{box = newBox;}
            void setTemperature(real newTemperature) override{temperature = newTemperature;}
            void setmyVariable(real newMyVariable)   override{myVariable = newMyVariable;}

            void updateDataEntry(DataEntry data) override{
                std::vector<std::string> labels = data.getLabels();
                for(int i = 0; i < labels.size(); i++){
                    std::string lbl = labels[i];

                    if(lbl == "temperature"){
                        data.setData(0,i,this->temperature);
                    }

                    if(lbl == "box"){
                        data.setData(0,i,box.boxSize);
                    }

                    if(lbl == "myVariable"){
                        data.setData(0,i,this->myVariable);
                    }
                }
            }

    };

}}}

REGISTER_ENSEMBLE(
    Ensemble,myEnsemble,
    uammd::structured::Ensemble::myEnsemble
)

To register your own Ensemble system create the file src/GlobalData/Ensemble/myEnsemble/myEnsemble.cu and add to the Components.json.

{
"GlobalData":
     "Ensemble":[
         ["..."],
         ["Ensemble","myEnsemble","myEnsemble.cu"]
         ]
}

New Ensemble Global variables must be included in the Data.json file.

 "Ensemble": [
     ["lambda", "Lambda", "real"],
     ["temperature", "Temperature", "real"],
     ["box", "Box", "Box"],
     ["myVariable", "MyVariable", "DataType"]
 ]