Abstract base class for any model for molecule simulation.
Definition: Model.h:17
Base class for controling the temperature of the simulated system.
Definition: Thermostat.h:13
virtual double calculateTemperature()=0
Helper method to calculate the current temperature of the system.
double targetTemperature
Definition: Thermostat.h:27
double maxTemperatureChange
Definition: Thermostat.h:28
Thermostat(Model &model, double temperatureInit, double temperatureTarget, double maxTemperatureChange, int dimensions)
Construct a thermostat for a model.
Definition: Thermostat.cpp:7
virtual ~Thermostat()=default
virtual void setTemperatureOfTheSystemViaVelocityScaling()=0
Set the temperature of the current system to targetTemperature.
int dimensions
Definition: Thermostat.h:29
double initTemperature
Definition: Thermostat.h:26
virtual double calculateKineticEnergy()=0
Helper method to calculate the current kinetic energy of the system.
void initialiseSystem()
Set the temperature of the system to initTemperature before starting the simultion by applying Browni...
Definition: Thermostat.cpp:13
void setTargetTemperature(double targetTemperature)
Definition: Thermostat.h:79
Model & model
Definition: Thermostat.h:25
virtual void setTemperatureOfTheSystemViaGradualVelocityScaling()=0
Set the temperature of the current system to targetTemperature, if the change in temperature does not...
Class corresponding to the model schema type.
Definition: ConfigurationFile.h:2755