In file mdt.h:

template class MDSimulationT : public MDSimulation

Purpose: Add a temperature controller to the basic MDSimulation so as to force a constant temperature throughout the simulation

Inheritance:

Public Methods

void AnnealToT(real target_temp)
Anneals the sample to the temperature target_temp.
void AnnealToD(real target_density)
Anneals the sample to the density "target_density".

Inherited from MDSimulation:

Public Methods

void SaveConfiguration()

Protected Fields

real* sweep_variable
String sweep_name
MDSimulationParam& param
int elapsed_time

Protected Methods

void UpdateForces()
void IntegrateEQ()
void LoadConfiguration(String config_file)
void SingleStep()
real ZeroesTotalVel()

Documentation

Purpose: Add a temperature controller to the basic MDSimulation so as to force a constant temperature throughout the simulation. The constrain is applied using Gauss's method (See Rapaport p.158 or Allen p.230.) Notes: We're not Using virtual function here. So it's crucial to redefine every member function that use a member function that has been redefined, even if that function itself is not changed in the derived class. This remark applies to all class derived from MDSimulation.
void AnnealToT(real target_temp)
Anneals the sample to the temperature target_temp.

void AnnealToD(real target_density)
Anneals the sample to the density "target_density".

Direct child classes:
RandomSimulation
RandomShuffle
AnalyseSimulation

alphabetic index hierarchy of classes

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