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".
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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