int main(int argc, char* argv[]){
/* ****************************************************************
* the first part looks exactly like in the last example.
* ***************************************************************/
//first set up the random number generator
RandomNumberGenerators randomNumbers;
randomNumbers.seedAll();
//now set up the system
typedef LOKI_TYPELIST_3(FeatureMoleculesIO,FeatureBox,FeatureBondset<>) Features;
typedef ConfigureSystem<VectorInt3,Features> Config;
typedef Ingredients<Config> MyIngredients;
MyIngredients mySystem;
mySystem.setBoxX(64);
mySystem.setBoxY(64);
mySystem.setBoxZ(64);
mySystem.setPeriodicX(true);
mySystem.setPeriodicY(true);
mySystem.setPeriodicZ(true);
mySystem.modifyBondset().addBFMclassicBondset();
mySystem.synchronize(mySystem);
/* ****************************************************************
* as compared to the previous example, we now don't create the
* particles by hand, but we use an updater for this in the
* task manager. the advantage of this approach is that you can
* reuse this updater in different programs, so you don't have to
* write the code for creating particles every time.
*
* we want the particles to be created once before the simulation.
* so we have to tell the task manager this when adding the
* updater. this is done by giving the number 0 as execution
* frequency, as shown below.
* the largest part of the code below is exactly the same as in the
* previous example.
* ***************************************************************/
//create the task manager
TaskManager taskmanager;
//add the ex5updater, which creates the particles
//again, the addUpdater function takes two arguments. The first one
//is a pointer to the updater, and the second one is the execution
//frequency. here we use 0 as frequency, because we want the updater
//to be executed only once at the beginning.
//what would happen, if you set a number different from 0?
uint32_t numberOfParticles=100;
taskmanager.addUpdater(new Ex5Updater<MyIngredients>(mySystem,numberOfParticles),0);
//add the simulator
//here we set the frequency to one, because we want to execute it in every
//circle
taskmanager.addUpdater(new
UpdaterSimpleSimulator<MyIngredients,MoveLocalSc>(mySystem,1000),1);
//the following two analyzers are the same as in the last example:
//on top of this, we add a third one, which is the ex5analyzer
//written for this example.
//add the file output, the trajectory file name will be "polymer.bfm"
taskmanager.addAnalyzer(new
AnalyzerWriteBfmFile<MyIngredients>("polymer.bfm",mySystem),1);
//add the radius of gyration calculation. we execute this only
//every 10th time
taskmanager.addAnalyzer(new
AnalyzerRadiusOfGyration<MyIngredients>(mySystem,"polymer"),10);
//now add the ex5analyzer. execute it every second circle
std::string outputFilename("ex5output.dat");
taskmanager.addAnalyzer(new Ex5Analyzer<MyIngredients>(mySystem,outputFilename),2);
//as before, we initialize and run the task manager, and cleanup afterwards
taskmanager.initialize();
taskmanager.run(10000);
taskmanager.cleanup();
return 0;
}
