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BraggPrediction: Add SystematicAbsence header

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This commit is contained in:
leonarski_f
2025-12-16 13:23:20 +01:00
parent 6d4204e45f
commit 170f13636c
3 changed files with 29 additions and 50 deletions
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52
image_analysis/bragg_integration/BraggPrediction.cpp
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@@ -2,10 +2,7 @@
// SPDX-License-Identifier: GPL-3.0-only
#include "BraggPrediction.h"
inline bool odd(const int val) {
return (val & 1) != 0;
}
#include "SystematicAbsence.h"
BraggPrediction::BraggPrediction(int max_reflections)
: max_reflections(max_reflections), reflections(max_reflections) {}
@@ -55,52 +52,7 @@ int BraggPrediction::Calc(const DiffractionExperiment &experiment, const Crystal
const float AhBk_z = Ah_z + Bstar.z * k;
for (int l = -settings.max_hkl; l < settings.max_hkl; l++) {
bool absent = false;
// (000) is not too interesting
if (h == 0 && k == 0 && l == 0)
absent = true;
switch (settings.centering) {
case 'I':
// Body-centered: h + k + l must be even
if (odd(h + k + l))
absent = true;
break;
case 'A':
// A-centered: k + l must be even
if (odd(k + l))
absent = true;
break;
case 'B':
// B-centered: h + l must be even
if (odd(h + l))
absent = true;
break;
case 'C':
// C-centered: h + k must be even
if (odd(h + k))
absent = true;
break;
case 'F': { // Face-centered: h, k, l all even or all odd
if (odd(h+k) || odd(h+l) || odd(k+l))
absent = true;
break;
}
case 'R': {
// Rhombohedral in hexagonal setting (hR, a_h=b_h, γ=120°):
// Reflection condition: -h + k + l = 3n (equivalently h - k + l = 3n)
int mod = (-h + k + l) % 3;
if (mod < 0) mod += 3;
if (mod != 0)
absent = true;
break;
}
default:
// P or unspecified: no systematic absences
break;
}
if (absent)
if (systematic_absence(h, k, l, settings.centering))
continue;
if (i >= max_reflections)

1
image_analysis/bragg_integration/CMakeLists.txt
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@@ -8,6 +8,7 @@ ADD_LIBRARY(JFJochBraggIntegration STATIC
CalcISigma.h
BraggPredictionFactory.cpp
BraggPredictionFactory.h
SystematicAbsence.h
)
TARGET_LINK_LIBRARIES(JFJochBraggIntegration JFJochCommon)

26
image_analysis/bragg_integration/SystematicAbsence.h Normal file
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@@ -0,0 +1,26 @@
// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#ifndef JFJOCH_SYSTEMATICABSENCE_H
#define JFJOCH_SYSTEMATICABSENCE_H
static inline bool odd_int(int v) { return (v & 1) != 0; }
static inline bool systematic_absence(int h, int k, int l, char centering) {
if (h == 0 && k == 0 && l == 0) return true;
switch (centering) {
case 'I': return odd_int(h + k + l);
case 'A': return odd_int(k + l);
case 'B': return odd_int(h + l);
case 'C': return odd_int(h + k);
case 'F': return (odd_int(h + k) || odd_int(h + l) || odd_int(k + l));
case 'R': {
int mod = (-h + k + l) % 3;
if (mod < 0) mod += 3;
return mod != 0;
}
default: return false; // P
}
}
#endif //JFJOCH_SYSTEMATICABSENCE_H