Encapsulating the data extracted from the REMD namelist. More...

#include <nml_remd.h>

Public Member Functions
int	getTotalSwapCount () const
	Getters for the REMD Namelist.

std::string	getRemdType () const
	Get the type of REMD to be performed in this simulation.

int	getFrequencyOfSwaps () const
	Get the frequency of steps to perform before a swap is attempted.

std::string	getSwapStore () const
	Get the string encoding for the method of storage to use for swaps TODO: Storage methods need to be revisited upon creating ExchangeNexus.

std::string	getTemperatureDistributionMethod () const
	Get the string encoding for the type of temperature distribution in use TODO: This needs to be revisited upon coding out ExchangeNexus.

double	getExchangeProbability () const
	Get the user input Exchange Probability between 2 adjacent replicas.

double	getTolerance () const
	Get the tolerance set between desired exchange probability and predicted probability.

int	getMaxReplicas () const
	Get the user input for Maximum Replicas allowed.

double	getLowTemperature () const
	Get the vector of initial temperature targets for all groups of atoms and systems.

double	getHighTemperature () const
	Get the vector of final temperature targets for all groups of atoms and systems.

const NamelistEmulator &	getTranscript () const
	Get the original namelist emulator object as a transcript of the user input.

void	setTotalSwapCount (int total_swap_count_in)
	Set the total number of swaps to be performed in a REMD simulation.

void	setRemdType (std::string remd_type_in)
	Set the REMD Type: 1) Temperature, or 2) Hamiltonian.

void	setFrequencyOfSwaps (int frequency_swaps_in)
	Set the frequency of steps to take before performing a swap.

void	setSwapStore (std::string swap_store_in)
	Set the amount of data to be stored for swap history.

void	setTemperatureDistributionMethod (std::string temperature_dist_in)
	Set the algorithm to be used to calculate the temperature distribution.

void	setExchangeProbability (double exchange_probability_in)
	Set the exchange probability between two adjacent replicas in REMD.

void	setTolerance (double tolerance_in)
	Set the tolerance between desired probability and poredicted probability.

void	setMaxReplicas (int max_replicas_in)
	Set the maximum number of replicas the REMD algorithm is allowed to create.

void	setLowTemperature (double low_temperature_in)
	Set the initial temperature for the REMD simulation.

void	setHighTemperature (double high_temperature_in)
	Set the equilibrium temperature for the REMD simulation.


	RemdControls (ExceptionResponse policy_in=ExceptionResponse::DIE)
	The Constructors can prepare an object with default settings or read the corresponding namelist to accept user input.

	RemdControls (const TextFile &tf, int start_line, bool found_nml, ExceptionResponse policy_in=ExceptionResponse::DIE, WrapTextSearch wrap=WrapTextSearch::NO)


	RemdControls (const RemdControls &original)=default
	Copy and Move Constructors, inspired from nml_mesh.h.

	RemdControls (RemdControls &&original)=default

RemdControls &	operator= (const RemdControls &original)=default

RemdControls &	operator= (RemdControls &&original)=default

Detailed Description

Encapsulating the data extracted from the REMD namelist.

Constructor & Destructor Documentation

◆ RemdControls()

stormm::namelist::RemdControls::RemdControls ( ExceptionResponse policy_in = ExceptionResponse::DIE )

The Constructors can prepare an object with default settings or read the corresponding namelist to accept user input.

Parameters

tf	Input file translated into RAM
start_line	Line of the input file to begin searching for the &REMD namelist
found_nml	Indication of whether the namelist was found in the input file
policy_in	Requested error handling behavior
wrap	Indicate that the search for a &conformer namelist should carry on from the beginning of an input file if no such namelist is found starting from the original starting point

Member Function Documentation

◆ getTotalSwapCount()

int stormm::namelist::RemdControls::getTotalSwapCount ( ) const

Getters for the REMD Namelist.

Get the total number of swaps to be attempted in this simulation

◆ setExchangeProbability()

void stormm::namelist::RemdControls::setExchangeProbability ( double exchange_probability_in )

Set the exchange probability between two adjacent replicas in REMD.

Parameters

exchange_probability_in New exchange probability for adjacent replicas

◆ setFrequencyOfSwaps()

void stormm::namelist::RemdControls::setFrequencyOfSwaps ( int frequency_swaps_in )

Set the frequency of steps to take before performing a swap.

Parameters

frequency_swaps_in The number of steps before a swap

◆ setHighTemperature()

void stormm::namelist::RemdControls::setHighTemperature ( double high_temperature_in )

Set the equilibrium temperature for the REMD simulation.

Parameters

high_temperature_in The equilibrium temperature

◆ setLowTemperature()

void stormm::namelist::RemdControls::setLowTemperature ( double low_temperature_in )

Set the initial temperature for the REMD simulation.

Parameters

low_temperature_in Initial temperature

◆ setMaxReplicas()

void stormm::namelist::RemdControls::setMaxReplicas ( int max_replicas_in )

Set the maximum number of replicas the REMD algorithm is allowed to create.

Parameters

max_replicas_in Number of replicas

◆ setRemdType()

void stormm::namelist::RemdControls::setRemdType ( std::string remd_type_in )

Set the REMD Type: 1) Temperature, or 2) Hamiltonian.

Parameters

remd_type_in String encoding for the type of REMD to perform

◆ setSwapStore()

void stormm::namelist::RemdControls::setSwapStore ( std::string swap_store_in )

Set the amount of data to be stored for swap history.

Parameters

swap_store_in The amount of data to be stored

◆ setTemperatureDistributionMethod()

void stormm::namelist::RemdControls::setTemperatureDistributionMethod ( std::string temperature_dist_in )

Set the algorithm to be used to calculate the temperature distribution.

Parameters

temperature_dist_in String encoding for the type of algorithm to use to calculate the temperature distribution

◆ setTolerance()

void stormm::namelist::RemdControls::setTolerance ( double tolerance_in )

Set the tolerance between desired probability and poredicted probability.

Parameters

tolerance_in Tolerance

◆ setTotalSwapCount()

void stormm::namelist::RemdControls::setTotalSwapCount ( int total_swap_count_in )

Set the total number of swaps to be performed in a REMD simulation.

Parameters

total_swap_count_in The number of total swaps to take

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

src/Namelists/nml_remd.h
src/Namelists/nml_remd.cpp

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ RemdControls()

Member Function Documentation

◆ getTotalSwapCount()

◆ setExchangeProbability()

◆ setFrequencyOfSwaps()

◆ setHighTemperature()

◆ setLowTemperature()

◆ setMaxReplicas()

◆ setRemdType()

◆ setSwapStore()

◆ setTemperatureDistributionMethod()

◆ setTolerance()

◆ setTotalSwapCount()