gmx::test::anonymous_namespace{virtualsites.cpp}::VirtualSiteTest::VirtualSite Struct Reference

Description

Holds parameters of virtual site and allows calculation.

Public Member Functions
std::tuple< RVec, RVec >	calculate (ArrayRef< const RVec > constructingPositions, ArrayRef< const RVec > constructingVelocities) const
	Dispatch function to compute position and velocity of virtual site from reference implementation based on type.

Public Attributes
InteractionFunction	type
	Type of virtual site.
int	atomIdx
	Index of virtual site.
std::vector< int >	constructingAtomIdx
	Indices of constructing atoms.
std::vector< real >	parameters
	Construction parameters.

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

• src/programs/mdrun/tests/virtualsites.cpp