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Inline common distance routines #1197

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Merged
drroe merged 1 commit into from
Oct 14, 2026
Merged

Inline common distance routines #1197

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49 changes: 0 additions & 49 deletions src/DistRoutines.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -372,31 +372,6 @@ double DIST2_ImageNonOrtho(const double* a1, const double* a2,
/** Return the minimum orthorhombic imaged distance^2 between coordinates a1
* and a2.
*/
double DIST2_ImageOrtho(const double* a1, const double* a2, Box const& box)
{
// If box lengths are zero no imaging possible
if (box.Param(Box::X)==0.0 || box.Param(Box::Y)==0.0 || box.Param(Box::Z)==0.0) return -1.0;
double x = a1[0] - a2[0];
double y = a1[1] - a2[1];
double z = a1[2] - a2[2];
// Get rid of sign info
if (x<0) x=-x;
if (y<0) y=-y;
if (z<0) z=-z;
// Get rid of multiples of box lengths
while (x > box.Param(Box::X)) x = x - box.Param(Box::X);
while (y > box.Param(Box::Y)) y = y - box.Param(Box::Y);
while (z > box.Param(Box::Z)) z = z - box.Param(Box::Z);
// Find shortest distance in periodic reference
double D = box.Param(Box::X) - x;
if (D < x) x = D;
D = box.Param(Box::Y) - y;
if (D < y) y = D;
D = box.Param(Box::Z) - z;
if (D < z) z = D;

return (x*x + y*y + z*z);
}

/** Return the minimum orthorhombic imaged distance^2 between coordinates a1
* and a2.
Expand All @@ -408,15 +383,6 @@ double DIST2_ImageOrtho(Vec3 const& a1, Vec3 const& a2, Box const& box) {
// Frame::DIST2_NoImage()
/** Return distance^2 between coordinates in a1 and a2.
*/
double DIST2_NoImage(const double* a1, const double* a2) {
double x = a1[0] - a2[0];
double y = a1[1] - a2[1];
double z = a1[2] - a2[2];
//double D = x*x + y*y + z*z;
//fprintf(stdout,"Mask1=%8.3f %8.3f %8.3f Mask2=%8.3f %8.3f %8.3f D=%8.3f\n",
// a1[0],a1[1],a1[2],a2[0],a2[1],a2[2],D);
return (x*x + y*y + z*z);
}

/// \return Distance squared, no imaging.
double DIST2_NoImage( Vec3 const& a1, Vec3 const& a2 ) {
Expand All @@ -431,21 +397,6 @@ double DIST_NoImage( Vec3 const& a1, Vec3 const& a2 ) {
}

/** \return Distance squared using either minimum-image convention or no imaging. */
double DIST2(ImageOption::Type itype, const double* a1, const double* a2, Box const& box) {
/* if (imagingEnabled) {
if (is_ortho)
return DIST2_ImageOrtho(a1, a2, box);
else
return DIST2_ImageNonOrtho(a1, a2, box.UnitCell(), box.FracCell());
} else
return DIST2_NoImage(a1, a2);*/
if (itype == ImageOption::NO_IMAGE)
return DIST2_NoImage(a1, a2);
else if (itype == ImageOption::ORTHO)
return DIST2_ImageOrtho(a1, a2, box);
else // NONORTHO
return DIST2_ImageNonOrtho(a1, a2, box.UnitCell(), box.FracCell());
}

/** \return Distance squared using either minimum-image convention or no imaging. */
double DIST2(ImageOption::Type itype, Vec3 const& a1, Vec3 const& a2, Box const& box) {
Expand Down
52 changes: 46 additions & 6 deletions src/DistRoutines.h
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Original file line number Diff line number Diff line change
@@ -1,8 +1,7 @@
#ifndef INC_DISTROUTINES_H
#define INC_DISTROUTINES_H
class Vec3;
class Matrix_3x3;
class Box;
#include <cmath>
#include "Box.h"
#include "ImageOption.h"
/*! \file DistRoutines.h
\brief A collection of routines used to calculate distance.
Expand All @@ -21,19 +20,60 @@ double DIST2_ImageNonOrtho(Vec3 const&, Vec3 const&, Matrix_3x3 const&, Matrix_3
double DIST2_ImageNonOrtho(const double*, const double*, Matrix_3x3 const&, Matrix_3x3 const&);

/// \return Distance squared, X-aligned and orthogonal imaging.
double DIST2_ImageOrtho(const double*, const double*, Box const&);
inline double DIST2_ImageOrtho(const double* a1, const double* a2,
Box const& box)
{
const double boxX = box.Param(Box::X);
const double boxY = box.Param(Box::Y);
const double boxZ = box.Param(Box::Z);

if (boxX == 0.0 || boxY == 0.0 || boxZ == 0.0)
return -1.0;

double x = std::fabs(a1[0] - a2[0]);
double y = std::fabs(a1[1] - a2[1]);
double z = std::fabs(a1[2] - a2[2]);

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;

return x*x + y*y + z*z;
}
/// \return Distance squared, X-aligned and orthogonal imaging.
double DIST2_ImageOrtho(Vec3 const&, Vec3 const&, Box const&);

/// \return Distance squared, no imaging.
double DIST2_NoImage(const double*, const double*);
inline double DIST2_NoImage(const double* a1, const double* a2)
{
const double x = a1[0] - a2[0];
const double y = a1[1] - a2[1];
const double z = a1[2] - a2[2];
return x*x + y*y + z*z;
}
/// \return Distance squared, no imaging
double DIST2_NoImage( Vec3 const&, Vec3 const& );
/// \return Distance, no imaging.
double DIST_NoImage( Vec3 const&, Vec3 const& );

/// \return Distance squared using minimum-image convention or no imaging.
double DIST2(ImageOption::Type, const double*, const double*, Box const&);
inline double DIST2(ImageOption::Type itype, const double* a1,
const double* a2, Box const& box)
{
if (itype == ImageOption::NO_IMAGE)
return DIST2_NoImage(a1, a2);
else if (itype == ImageOption::ORTHO)
return DIST2_ImageOrtho(a1, a2, box);
else
return DIST2_ImageNonOrtho(a1, a2, box.UnitCell(), box.FracCell());
}
// \return Distance squared using minimum-image convention or no imaging.
double DIST2(ImageOption::Type, Vec3 const&, Vec3 const&, Box const&);
// \return Distance using minimum-image convention or no imaging.
Expand Down
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