xmol/algo/heuristic/guess_mass.h file

Contents

Namespaces

namespace xmol
Reworked original xmol.
namespace xmol::algo
namespace xmol::algo::heuristic
Handy heuristics.

Functions

auto guess_mass(const char symbol) -> float constexpr
Guess mass by symbol.
auto guess_mass(const xmol::AtomName& name) -> float constexpr
Guess mass by atom name.
void guess_mass(proxy::AtomSpan& atomSpan)
Guess mass by atom name.
void guess_mass(proxy::AtomSelection& atomSelection)
Guess mass by atom name.