magnes::Thermostat Class Reference

A class to manage thermodynamics. More...

#include <thermo.h>

Public Member Functions
virtual void	SetTemperature (double t)
double	Temperature () const
virtual void	SetEnsemble (ensemble e)
ensemble	Ensemble () const
virtual void	SetPopulations (Molecule &molecule)
virtual void	SetPopulations (Molecule &molecule, const std::vector< double > &pops)

Detailed Description

A class to manage thermodynamics.

Member Function Documentation

Ensemble()

ensemble magnes::Thermostat::Ensemble ( ) const

inline

Returns

the kind of thermodynamic ensaeble , either energy constant (NVE) or temperature constant (NVT*)

SetEnsemble()

virtual void magnes::Thermostat::SetEnsemble ( ensemble  e )

inlinevirtual

set the thermodynamic ensemble to e , either energy constant (NVE) or temperature constant (NVT*)

SetPopulations() [1/2]

virtual void magnes::Thermostat::SetPopulations ( Molecule &  molecule )

virtual

populations of all conformers, according to ensemble properties ( NVE or NVT ) for the

See also

nmrdev::Molecule molecule

SetPopulations() [2/2]

virtual void magnes::Thermostat::SetPopulations ( Molecule &  molecule, const std::vector< double > &  pops  )

virtual

set populations for the

See also

nmrdev::Molecule molecule to a 1-normalized vector pops

SetTemperature()

virtual void magnes::Thermostat::SetTemperature ( double  t )

inlinevirtual

Set the temperature to t Kelvin

Temperature()

double magnes::Thermostat::Temperature ( ) const

inline

Returns

the temperature T of the thermostat

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The documentation for this class was generated from the following file:

• /Users/armando/worksrc/magnes-code/trunk/magnes/core/thermo.h