MDSimulation

In file md.h:

template class MDSimulation

This handles the administration of the MD

Inheritance:

Public Methods
void SaveConfiguration(): Save particle coordinate, velocities etc.. to disk.

Protected Fields
real* sweep_variable: points to the sweep variable (e.g. density)
String sweep_name: Name of the sweep variable. Used in the header line in measurement output files.
MDSimulationParam& param: basic parameters that control the simulation
int elapsed_time: how long have we be running?

Protected Methods
void UpdateForces(): Calculates the forces
void IntegrateEQ(): Integrator for the evolution equation
void LoadConfiguration(String config_file): resume simulation from a configuration saved to a file.
void SingleStep(): Advances the simulation by one md step.
real ZeroesTotalVel(): set the total velocity to zero. Returns the norm of the total

Documentation

This handles the administration of the MD. It gets its info from the param structure and is responsible for controling the equilibration period, and evolving the particles. It also "prepares" the sample: set initial random velocities, etc... It knows about all global thing pertaining to the simulation. If HAS_GIST is defined, it can display the simu in an X window. Features should be added to this class by derivation. See for example the constant temperature version in mdt.h and mdt.cc Note: GetSweepVariable returns the value of the sweep variable, i.e the variable that change in the course of the simulation, like the temperature or the density. Which variable is returned is set by an #ifdef (SWEEP_T or SWEEP_D for now. See header.H.) The string sweep_name is the name to give to that variable (e.g. "T" or "D".) The name should be kept short. Sweep_name is used in the header line of measurement output files and in the filename of the config file (e.g. MYRUN.configT=0.5_1). Sweep_name defaults to "". In that case the prog. assumes that no sweep is beeing done and the config file name is then simply MYRUN.config_1. Sweep_name is set using the member function SetSweepName("name").