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gmx::test::anonymous_namespace{simulationdatabase.cpp} Namespace Reference


using MdpFileValues = std::map< std::string, DatabaseEntry >
 Helper typedef.
using MdpDatabase = std::map< MdpParameterDatabase, MdpFieldValues >
 Helper typedef for mdp database.


MdpFieldValues prepareDefaultMdpFieldValues (const std::string &simulationName)
 Prepare default .mdp values. More...


const MdpFileValues mdpFileValueDatabase_g
 Database of .mdp strings that supports prepareDefaultMdpValues()
const MdpDatabase c_additionalMdpOptions
 Database of additional mdp options used for specific algorithms.

Function Documentation

MdpFieldValues gmx::test::anonymous_namespace{simulationdatabase.cpp}::prepareDefaultMdpFieldValues ( const std::string &  simulationName)

Prepare default .mdp values.

Insert suitable .mdp defaults, so that mdpFileValueDatabase_g does not need to specify repetitive values. This works because std::map.insert() does not over-write elements that already exist.

ideally some of these default values should be the same as grompp uses, and sourced from the same place, but that code is a bit of a jungle until we transition to using IMdpOptions more.
std::bad_allocif out of memory std::out_of_range if simulationName is not in the database