Description

Structure to hold the results of IRestraintPotential::evaluate().

Warning: ABI depends on compile-time value of GMX_DOUBLE, which is usually provided through the build system by target_link_libraries(... Gromacs::libgromacs) in the client's CMakeLists.txt.

Public Member Functions
	PotentialPointData ()
	Initialize a new data structure.

	PotentialPointData (const Vector &f, const real e)
	Initialize from an argument list. More...

Public Attributes
Vector	force
	Force vector calculated for first position.

real	energy
	Potential energy calculated for this interaction.

Constructor & Destructor Documentation

gmx::PotentialPointData::PotentialPointData	(	const Vector &	f,
		const real	e
	)

inline

Initialize from an argument list.

Parameters

f	Force vector.
e	Energy value.

Note that if force was calculated as a scalar, it needs to be multiplied by a unit vector in the direction to which it should be applied.

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