Gromacs  2021-beta2-UNCHECKED
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VirtualSiteTopology::VirtualSiteBond Struct Reference


Helper struct for single bond in virtual site.

Public Member Functions

 VirtualSiteBond (const std::string &a1, const std::string &a2, real v)
 Explicit constructor. More...

Public Attributes

std::string atom1
 Atom 1 in bond.
std::string atom2
 Atom 2 in bond.
float value
 Distance value between atoms.

Constructor & Destructor Documentation

VirtualSiteTopology::VirtualSiteBond::VirtualSiteBond ( const std::string &  a1,
const std::string &  a2,
real  v 

Explicit constructor.

[in]a1First atom name.
[in]a2Second atom name.
[in]vValue for distance.

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