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Typedefs | Functions
simulationdatabase.h File Reference
#include <map>
#include <string>
+ Include dependency graph for simulationdatabase.h:

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.
 

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)
 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)
 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...