#include <gromacs/mdlib/settle.h>

Description

Data for executing SETTLE constraining.

Public Member Functions
	SettleData (const gmx_mtop_t &mtop)
	Constructor.

void	setConstraints (const InteractionList &il_settle, int numHomeAtoms, gmx::ArrayRef< const real > masses, gmx::ArrayRef< const real > inverseMasses)
	Sets the constraints from the interaction list and the masses.

const SettleParameters &	parametersMassWeighted () const
	Returns settle parameters for constraining coordinates and forces.

const SettleParameters &	parametersAllMasses1 () const
	Returns settle parameters for constraining forces: all masses are set to 1.

int	numSettles () const
	Returns the number of SETTLEs.

const int *	ow1 () const
	Returns a pointer to the indices of oxygens for each SETTLE.

const int *	hw2 () const
	Returns a pointer to the indices of the first hydrogen for each SETTLE.

const int *	hw3 () const
	Returns a pointer to the indices of the second hydrogen for each SETTLE.

const real *	virfac () const
	Returns a pointer to the virial contribution factor (either 1 or 0) for each SETTLE.

bool	useSimd () const
	Returns whether we should use SIMD intrinsics code.

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

Public Member Functions