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


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< realdvdLambda
 Derivative with respect to lambda (size efptNR)
std::vector< RVecfShift
 Shift force vectors (size N_IVEC but in this test only 1)
PaddedVector< RVecf
 Forces (size c_numAtoms)

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