This is the main class that declares a Monte Carlo (MC) simulation. The main component of this class is a vector of trial moves, all derived from TrialMove class. It also includes an Interaction, a BoundaryConditions?, a PotentialRoutine? and a RandomNumberGenerator?. Optional components known as McSimulationComponent?s can also be added to the class. The class contains suitable Set/Get functions for setting/retrieving different constituents of the class.

In addition to a default constructor, McSimulation contains a istream-initiated constructor, which can be used to start a simulation from a console or an input file. (Data format for every constituent of the simulation is discussed in its appropriate place.)

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Synopsis

#include <glotzilla++.h>

//declare as an instance ...

McSimulation simulation_name;

//or derive a new class from it

class MySimulation : public McSimulation
{
   //...
};

//start from an input-stream
McSimulation simulation_name (is);

Note that McSimulation requires the glotzilla++ header file. Deriving from McSimulation is much more powerful than declaring an instance.

EXAMPLES

For example, the following scripts declares an NPT simulation and sets the interaction to LennardJones. 

#include <glotzilla++.h>

int main(int argc, char **argv)
{
   //some code

   McSimulation my_simulation;
   my_simulation.SetInteraction(new LennardJones);
   my_simulation.AddTrialMove (new TrialTranslation);
   my_simulation.AddTrialMove (new TrialRotation);
   my_simulation.AddTrialMove (new TrialVolumeChnage(10.0) );

   //some more code

   return 0;
}

Tutorials

Known Bugs