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


Holds parameters of virtual site and allows calculation.

Public Member Functions

std::tuple< RVec, RVeccalculate (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

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

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