gmx::internal::anonymous_namespace{selection.cpp} Namespace Reference

Functions
void	computeMassesAndCharges (const gmx_mtop_t *top, const gmx_ana_pos_t &pos, std::vector< real > *masses, std::vector< real > *charges)
	Helper function to compute total masses and charges for positions. More...

Function Documentation

void gmx::internal::anonymous_namespace{selection.cpp}::computeMassesAndCharges	(	const gmx_mtop_t *	top,
		const gmx_ana_pos_t &	pos,
		std::vector< real > *	masses,
		std::vector< real > *	charges
	)

Helper function to compute total masses and charges for positions.

Parameters

[in]	top	Topology to take atom masses from.
[in]	pos	Positions to compute masses and charges for.
[out]	masses	Output masses.
[out]	charges	Output charges.

Does not throw if enough space has been reserved for the output vectors.