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

Classes

class  RotationTest
 Parameterized test fixture for enforced rotation. More...
 

Typedefs

typedef std::tuple
< std::string, double, double > 
Parameters
 Convenience type to provide test parameters as a single argument.
 

Functions

void checkRotForcesAtStepZero (const std::string &fn, const std::vector< std::vector< double >> &reference)
 Compare the forces at the first step to the reference.
 
real getFirstRotEnergyValue (const std::string &fn)
 Return the first entry for the rotational energy stored in the .edr file.
 

Variables

std::map< std::string,
std::vector< std::vector
< double > > > 
referenceForces
 Reference forces per potential resulting from a 5 degree rotation.