Gromacs
2024.3
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#include <map>
#include <string>
Functionality for testing whether calls to mdrun produce the same energy and force quantities when they should do so.
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... | |