rgpot
namespace rgpot::uma¶
Overview¶
namespace uma {
// global functions
std::array<double, 9> molecularFrame(std::span<double> positions, double length);
} // namespace uma
Detailed Documentation¶
Global Functions¶
std::array<double, 9> molecularFrame(std::span<double> positions, double length)
Centre molecular inputs at zero before conversion to model precision.