Gromacs
2026.0-dev-20241204-d69d709
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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... | |
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.
OptionType | the type of the mdp option |
[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.
[in] | builder | the KVT builder to generate the output |
[in] | comment | on the mdp option |
[in] | optionTag | string tag that describes the mdp option |
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.
ToType | type to be transformed to |
TransformWithFunctionType | type of transformation function to be used |
[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 |