56 lines
1.9 KiB
C++
56 lines
1.9 KiB
C++
// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#include <cmath>
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#include <algorithm>
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#include "ResolutionShells.h"
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#include "JFJochException.h"
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ResolutionShells::ResolutionShells(float d_min, float d_max, int32_t nshells)
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: d_min(d_min),
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d_max(d_max),
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one_over_dmin2(1 / (d_min * d_min)),
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one_over_dmax2(1 / (d_max * d_max)),
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nshells(nshells) {
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if (d_min >= d_max || d_min < 0)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Wrong resolution range");
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if (nshells <= 0)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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"Number of shells cannot be zero or negative");
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}
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std::optional<int32_t> ResolutionShells::GetShell(float d) const {
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if (d <= d_min || d > d_max)
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return {};
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if (d == d_max)
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return 0;
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const float one_over_d2 = 1 / (d * d);
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const float shell_fp = (one_over_d2 - one_over_dmax2) / (one_over_dmin2 - one_over_dmax2) * static_cast<float>(nshells);
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return std::clamp<int32_t>(static_cast<int32_t>(shell_fp), 0, nshells - 1);
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}
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std::vector<float> ResolutionShells::GetShellMeanOneOverResSq() const {
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std::vector<float> ret;
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const float x = (one_over_dmin2 - one_over_dmax2) / static_cast<float>(nshells);
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for (int i = 0; i < nshells; i++) {
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const float one_over_d2 = one_over_dmax2 + (static_cast<float>(i) + 0.5f) * x;
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ret.push_back(one_over_d2);
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}
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return ret;
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}
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std::vector<float> ResolutionShells::GetShellMinRes() const {
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std::vector<float> ret;
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const float x = (one_over_dmin2 - one_over_dmax2) / static_cast<float>(nshells);
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for (int i = 1; i < nshells; i++) {
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const float one_over_d2 = one_over_dmax2 + static_cast<float>(i) * x;
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const float d = 1 / std::sqrt(one_over_d2);
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ret.push_back(d);
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}
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ret.push_back(d_min);
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return ret;
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}
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