gmx::anonymous_namespace{read_params.cpp} Namespace Reference

Functions
void	checkMtsConsistency (const t_inputrec &inputrec, WarningHandler *wi)
	Check multiple time-stepping consistency between AWH and pull and/or FEP. More...
void	checkPullDimParams (const std::string &prefix, const AwhDimParams &dimParams, const pull_params_t &pull_params, WarningHandler *wi)
	Check the parameters of an AWH bias pull dimension. More...
void	checkFepLambdaDimParams (const std::string &prefix, const AwhDimParams &dimParams, const t_lambda *lambdaParams, const FreeEnergyPerturbationType efep, WarningHandler *wi)
	Check parameters of an AWH bias in a free energy lambda state dimension. More...
void	checkFepLambdaDimDecouplingConsistency (const gmx_mtop_t &mtop, WarningHandler *wi)
	Check that AWH FEP is not combined with incompatible decoupling. More...
void	checkDimParams (const std::string &prefix, const AwhDimParams &dimParams, const t_inputrec &ir, WarningHandler *wi)
	Check the parameters of an AWH bias dimension. More...
void	checkBiasParams (const AwhBiasParams &awhBiasParams, const std::string &prefix, const t_inputrec &ir, WarningHandler *wi)
	Check the parameters of an AWH bias. More...
void	checkInputConsistencyAwhBias (const AwhBiasParams &awhBiasParams, WarningHandler *wi)
	Check consistency of input at the AWH bias level. More...
void	checkInputConsistencyAwh (const AwhParams &awhParams, WarningHandler *wi)
	Check consistency of input at the AWH level. More...

Function Documentation

void gmx::anonymous_namespace{read_params.cpp}::checkBiasParams	(	const AwhBiasParams &	awhBiasParams,
		const std::string &	prefix,
		const t_inputrec &	ir,
		WarningHandler *	wi
	)

Check the parameters of an AWH bias.

Parameters

[in]	awhBiasParams	AWH dimensional parameters.
[in]	prefix	Prefix for bias parameters.
[in]	ir	Input parameter struct.
[in,out]	wi	Struct for bookeeping warnings.

void gmx::anonymous_namespace{read_params.cpp}::checkDimParams	(	const std::string &	prefix,
		const AwhDimParams &	dimParams,
		const t_inputrec &	ir,
		WarningHandler *	wi
	)

Check the parameters of an AWH bias dimension.

Parameters

[in]	prefix	Prefix for dimension parameters.
[in,out]	dimParams	AWH dimensional parameters.
[in]	ir	Input parameter struct.
[in,out]	wi	Struct for bookeeping warnings.

void gmx::anonymous_namespace{read_params.cpp}::checkFepLambdaDimDecouplingConsistency	(	const gmx_mtop_t &	mtop,
		WarningHandler *	wi
	)

Check that AWH FEP is not combined with incompatible decoupling.

Parameters

[in]	mtop	System topology.
[in,out]	wi	Struct for bookeeping warnings.

void gmx::anonymous_namespace{read_params.cpp}::checkFepLambdaDimParams	(	const std::string &	prefix,
		const AwhDimParams &	dimParams,
		const t_lambda *	lambdaParams,
		const FreeEnergyPerturbationType	efep,
		WarningHandler *	wi
	)

Check parameters of an AWH bias in a free energy lambda state dimension.

Parameters

[in]	prefix	Prefix for dimension parameters.
[in,out]	dimParams	AWH dimensional parameters.
[in]	lambdaParams	The free energy lambda related parameters.
[in]	efep	This is the type of FEP calculation (efep enumerator).
[in,out]	wi	Struct for bookeeping warnings.

void gmx::anonymous_namespace{read_params.cpp}::checkInputConsistencyAwh	(	const AwhParams &	awhParams,
		WarningHandler *	wi
	)

Check consistency of input at the AWH level.

Parameters

[in]	awhParams	AWH parameters.
[in,out]	wi	Struct for bookkeeping warnings.

void gmx::anonymous_namespace{read_params.cpp}::checkInputConsistencyAwhBias	(	const AwhBiasParams &	awhBiasParams,
		WarningHandler *	wi
	)

Check consistency of input at the AWH bias level.

Parameters

[in]	awhBiasParams	AWH bias parameters.
[in,out]	wi	Struct for bookkeeping warnings.

void gmx::anonymous_namespace{read_params.cpp}::checkMtsConsistency	(	const t_inputrec &	inputrec,
		WarningHandler *	wi
	)

Check multiple time-stepping consistency between AWH and pull and/or FEP.

Parameters

[in]	inputrec	Inputput parameter struct.
[in,out]	wi	Struct for bookeeping warnings.

void gmx::anonymous_namespace{read_params.cpp}::checkPullDimParams	(	const std::string &	prefix,
		const AwhDimParams &	dimParams,
		const pull_params_t &	pull_params,
		WarningHandler *	wi
	)

Check the parameters of an AWH bias pull dimension.

Parameters

[in]	prefix	Prefix for dimension parameters.
[in,out]	dimParams	AWH dimensional parameters.
[in]	pull_params	Pull parameters.
[in,out]	wi	Struct for bookeeping warnings.