Gromacs  2022.4
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Member Functions | Public Attributes
gmx::test::anonymous_namespace{pairs.cpp}::OutputQuantities Struct Reference


Output from pairs kernels.

Public Member Functions

 OutputQuantities (int energyGroup)

Public Attributes

gmx_grppairener_t energy
 Energy of this interaction.
std::vector< realdvdLambda
 Derivative with respect to lambda.
rvec fShift [gmx::detail::c_numIvecs] = { { 0 } }
 Shift vectors.
rvec4 f [c_numAtoms] = { { 0 } }

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