seams Namespace Reference

Namespaces
namespace	cfg
namespace	sphericart_ylm
namespace	steinhardt

Functions
void	BatchPeriodicDistSq (const double *dx, const double *dy, const double *dz, double bx, double by, double bz, double *out, size_t n)
void	BatchPeriodicDistSq (std::span< const double > dx, std::span< const double > dy, std::span< const double > dz, double bx, double by, double bz, std::span< double > out)
	Squared minimum-image distances for a batch of coordinate differences, with the extents carried alongside the data.

Function Documentation

BatchPeriodicDistSq() [1/2]

void seams::BatchPeriodicDistSq ( const double * dx, const double * dy, const double * dz, double bx, double by, double bz, double * out, size_t n )

inline

Definition at line 88 of file simd_distance.hpp.

                                                                  {
  // Matches the vectorised path: one reciprocal per axis for the whole batch
  const double rbx = 1.0 / bx;
  const double rby = 1.0 / by;
  const double rbz = 1.0 / bz;
  for (size_t i = 0; i < n; i++) {
    double ddx = std::fabs(dx[i]);
    double ddy = std::fabs(dy[i]);
    double ddz = std::fabs(dz[i]);
    ddx -= bx * std::round(ddx * rbx);
    ddy -= by * std::round(ddy * rby);
    ddz -= bz * std::round(ddz * rbz);
    out[i] = ddx * ddx + ddy * ddy + ddz * ddz;
  }
}

BatchPeriodicDistSq() [2/2]

void seams::BatchPeriodicDistSq ( std::span< const double > dx, std::span< const double > dy, std::span< const double > dz, double bx, double by, double bz, std::span< double > out )

inline

Squared minimum-image distances for a batch of coordinate differences, with the extents carried alongside the data.

The ranges must agree in length; the shortest one bounds the work, so a mismatched call computes fewer results rather than running off the end of an array. This overload forwards to whichever kernel the build selected.

Parameters

[in]	dx,dy,dz	Coordinate differences.
[in]	bx,by,bz	Periodic box dimensions.
[out]	out	Squared distances.

Definition at line 121 of file simd_distance.hpp.

                                                                           {
  const size_t n = std::min({dx.size(), dy.size(), dz.size(), out.size()});
  BatchPeriodicDistSq(dx.data(), dy.data(), dz.data(), bx, by, bz, out.data(),
                      n);
}