simulationdatabase.h File Reference

#include <map>
#include <string>

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Description

Functionality for testing whether calls to mdrun produce the same energy and force quantities when they should do so.

Author

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Typedefs
using	gmx::test::MdpFieldValues = std::map< std::string, std::string >
	Helper typedef.

Enumerations
enum	gmx::test::MdpParameterDatabase {   Default, Pull, Awh, ExpandedEnsemble,   Count }
	Strong type denoting mdp parameters needed to test specific algorithms.

Functions
bool	gmx::test::isNumberOfPpRanksSupported (const std::string &simulationName, int possibleNumberOfPpRanks)
	Return whether the number of ranks is supported by the simulation simulationName in the database. More...
std::string	gmx::test::reportNumbersOfPpRanksSupported (const std::string &simulationName)
	Return a string describing the numbers of ranks supported for the simulation simulationName in the database.
MdpFieldValues	gmx::test::prepareMdpFieldValues (const std::string &simulationName, const std::string &integrator, const std::string &tcoupl, const std::string &pcoupl, MdpParameterDatabase additionalMdpParameters=MdpParameterDatabase::Default)
	Set up values for an .mdp file that permits a highly reproducible simulation. More...
MdpFieldValues	gmx::test::prepareMdpFieldValues (const char *simulationName, const char *integrator, const char *tcoupl, const char *pcoupl, MdpParameterDatabase additionalMdpParameters=MdpParameterDatabase::Default)
	Set up values for an .mdp file that permits a highly reproducible simulation. More...
std::string	gmx::test::prepareMdpFileContents (const MdpFieldValues &mdpFieldValues)
	Make a string containing an .mdp file from the mdpFieldValues. More...