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

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

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

Variables
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.

Todo:

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.

Exceptions

std::bad_alloc

if out of memory std::out_of_range if simulationName is not in the database