gmx::anonymous_namespace{qmmmoptions.cpp} Namespace Reference

Functions
template<class ToType , class TransformWithFunctionType >
void	QMMMMdpTransformFromString (IKeyValueTreeTransformRules *rules, TransformWithFunctionType transformationFunction, const std::string &optionTag)
	Helper to declare mdp transform rules. More...
template<class OptionType >
void	addQMMMMdpOutputValue (KeyValueTreeObjectBuilder *builder, const OptionType &option, const std::string &optionTag)
	Helper to declare mdp output. More...
void	addQMMMMdpOutputValueComment (KeyValueTreeObjectBuilder *builder, const std::string &comment, const std::string &optionTag)
	Helper to declare mdp output comments. More...

Function Documentation

template<class OptionType >

void gmx::anonymous_namespace{qmmmoptions.cpp}::addQMMMMdpOutputValue	(	KeyValueTreeObjectBuilder *	builder,
		const OptionType &	option,
		const std::string &	optionTag
	)

Helper to declare mdp output.

Enforces uniform mdp options output strings that are always prepended with the correct string for the QMMM mdp options and are consistent with the options name and transformation type.

Template Parameters

OptionType

the type of the mdp option

Parameters

[in]	builder	the KVT builder to generate the output
[in]	option	the mdp option
[in]	optionTag	string tag that describes the mdp option, appended to the default string for the QMMM simulation

void gmx::anonymous_namespace{qmmmoptions.cpp}::addQMMMMdpOutputValueComment	(	KeyValueTreeObjectBuilder *	builder,
		const std::string &	comment,
		const std::string &	optionTag
	)

Helper to declare mdp output comments.

Enforces uniform mdp options comment output strings that are always prepended with the correct string for the QMMM mdp options and are consistent with the options name and transformation type.

Parameters

[in]	builder	the KVT builder to generate the output
[in]	comment	on the mdp option
[in]	optionTag	string tag that describes the mdp option

template<class ToType , class TransformWithFunctionType >

void gmx::anonymous_namespace{qmmmoptions.cpp}::QMMMMdpTransformFromString	(	IKeyValueTreeTransformRules *	rules,
		TransformWithFunctionType	transformationFunction,
		const std::string &	optionTag
	)

Helper to declare mdp transform rules.

Enforces uniform mdp options that are always prepended with the correct string for the QMMM mdp options.

Template Parameters

ToType	type to be transformed to
TransformWithFunctionType	type of transformation function to be used

Parameters

[in]	rules	KVT transformation rules
[in]	transformationFunction	the function to transform the flat kvt tree
[in]	optionTag	string tag that describes the mdp option, appended to the default string for the QMMM simulation