Molecular Dynamics  v0.4
Project for the Practical hosted by the Scientific Computing Chair
DefaultThermostat.h
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1 //
2 // Created by daniel on 08.06.24.
3 //
4 
5 #pragma once
6 #include "../Thermostat.h"
7 
12 
13 public:
14 
20  double calculateKineticEnergy() override;
21 
27  double calculateTemperature() override;
28 
39  DefaultThermostat(Model &model, double temperatureInit, double temperatureTarget, double maxTemperatureChange,
40  int dimensions);
41 
46 
52 };
Class for controling the temperature of the simulated system.
Definition: DefaultThermostat.h:11
double calculateTemperature() override
Helper method to calculate the current temperature of the system.
Definition: DefaultThermostat.cpp:21
void setTemperatureOfTheSystemViaGradualVelocityScaling() override
Set the temperature of the current system to targetTemperature, if the change in temperature does not...
Definition: DefaultThermostat.cpp:39
DefaultThermostat(Model &model, double temperatureInit, double temperatureTarget, double maxTemperatureChange, int dimensions)
Construct a default thermostat for a model.
Definition: DefaultThermostat.cpp:8
double calculateKineticEnergy() override
Helper method to calculate the current kinetic energy of the system.
Definition: DefaultThermostat.cpp:13
void setTemperatureOfTheSystemViaVelocityScaling() override
Set the temperature of the current system to targetTemperature.
Definition: DefaultThermostat.cpp:28
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
double maxTemperatureChange
Definition: Thermostat.h:28
int dimensions
Definition: Thermostat.h:29
Class corresponding to the model schema type.
Definition: ConfigurationFile.h:2755