Gromacs  2024.2
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VsiteAtomMapping Class Reference


Convenience typedef for linking function type to parameter numbers.

The entries in this datastructure are valid if the particle participates in a virtual site interaction and has a valid vsite function type other than VSITEN.

Change to remove empty constructor when gmx::compat::optional is available.

Public Member Functions

 VsiteAtomMapping (int functionType, int interactionIndex)
 Only construct with all information in place or nothing.
const int & functionType () const
 Get function type.
const int & interactionIndex () const
 Get parameter number.

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