Gromacs  2024.1
 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{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< 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: