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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]topTopology to take atom masses from.
[in]posPositions to compute masses and charges for.
[out]massesOutput masses.
[out]chargesOutput charges.

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