gmx::test::anonymous_namespace{nb_free_energy.cpp}::OutputQuantities Struct Reference

Collaboration diagram for gmx::test::anonymous_namespace{nb_free_energy.cpp}::OutputQuantities:

Description

Output from nonbonded fep kernel.

Public Member Functions
	f (c_numAtoms,{0.0, 0.0, 0.0})

Public Attributes
gmx_grppairener_t	energy
	Energies of this interaction (size EgNR)
std::vector< real >	dvdLambda
	Derivative with respect to lambda (size efptNR)
std::vector< RVec >	fShift
	Shift force vectors (size N_IVEC but in this test only 1)
PaddedVector< RVec >	f
	Forces (size c_numAtoms)

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The documentation for this struct was generated from the following file:

• src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp