Gromacs
2026.0-dev-20241204-d69d709
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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... | |
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.
[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.