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Optimize radial calculation for orthogonal cells #1195

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Merged
drroe merged 1 commit into from
Oct 13, 2026
Merged

Optimize radial calculation for orthogonal cells #1195

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28 changes: 27 additions & 1 deletion src/Action_Radial.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -483,6 +483,12 @@ void Action_Radial::calcRDF_singleMask(Frame const& frmIn) {
int outer_max = OuterMask_.Nselected();
int idx1;

double boxX = frmIn.BoxCrd().Param(Box::X);
double boxY = frmIn.BoxCrd().Param(Box::Y);
double boxZ = frmIn.BoxCrd().Param(Box::Z);
bool isOrtho = (imageOpt_.ImagingType() == ImageOption::ORTHO &&
boxX != 0.0 && boxY != 0.0 && boxZ != 0.0);

long unsigned* myRDF = &RDF_[0];
# ifdef _OPENMP
# pragma omp parallel private(idx1, myRDF)
Expand All @@ -495,7 +501,27 @@ void Action_Radial::calcRDF_singleMask(Frame const& frmIn) {
const double* xyz1 = frmIn.XYZ( OuterMask_[idx1] );
for (int idx2 = idx1 + 1; idx2 < outer_max; idx2++) {
const double* xyz2 = frmIn.XYZ( OuterMask_[idx2] );
double D2 = DIST2( imageOpt_.ImagingType(), xyz1, xyz2, frmIn.BoxCrd() );
double D2;
if (isOrtho) {
double x = xyz1[0] - xyz2[0];
double y = xyz1[1] - xyz2[1];
double z = xyz1[2] - xyz2[2];
x = std::fabs(x);
y = std::fabs(y);
z = std::fabs(z);
while (x > boxX) x -= boxX;
while (y > boxY) y -= boxY;
while (z > boxZ) z -= boxZ;
double D = boxX - x;
if (D < x) x = D;
D = boxY - y;
if (D < y) y = D;
D = boxZ - z;
if (D < z) z = D;
D2 = x*x + y*y + z*z;
}
else
D2 = DIST2(imageOpt_.ImagingType(), xyz1, xyz2, frmIn.BoxCrd());
if (D2 <= maximum2_) {
// NOTE: Can we modify the histogram to store D^2?
double dist = sqrt(D2);
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