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Fix wrong mult factor for absorption in Single_crystal #2880

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Merged
willend merged 6 commits into from
Oct 29, 2026
+17 −15
Merged

Fix wrong mult factor for absorption in Single_crystal #2880

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19a99a0
fix wrong mult factor for abs
antoinepado Oct 21, 2026
f8463ad
Merge branch 'main' into main
willend Oct 27, 2026
76f8a6b
Merge branch 'main' into main
willend Oct 29, 2026
1abedf7
McXtrace Single_crystal: update %Example targets after absorption uni…
willend Oct 29, 2026
9136068
McXtrace SSRL: regenerate %Scan references after Single_crystal absor…
willend Oct 29, 2026
07170c6
McXtrace: keep SX examples in Test_PowderN/Test_FluoPowder disabled
willend Oct 29, 2026
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10 changes: 5 additions & 5 deletions mcxtrace-comps/examples/SSRL/SSRL_bl_11_2_not_white_src/SSRL_bl_11_2_not_white_src.instr
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Expand Up @@ -20,12 +20,12 @@
* A jupyter notebook will soon be available regrouping everything.
* You may scan like so for example:
* %Scan: mxrun SSRL_bl_11_2_not_white_src.instr -N31 Etohit=6900,7500 -n1e6 Detector: EnergyMonitor_first_I={
* 13328900000.0,13634200000.0,14541900000.0,13884900000.0,13898100000.0,13682000000.0,13694000000.0,14507100000.0,
* 13206900000.0,13610500000.0,13946900000.0,15010800000.0,14594000000.0,15530700000.0,14609000000.0,13841600000.0,
* 14696400000.0,14927300000.0,15831200000.0,15905500000.0,16147000000.0,16044900000.0,16097800000.0,15847300000.0,
* 15588300000.0,16880100000.0,16423800000.0,18149700000.0,17975600000.0,17924000000.0,18274500000.0 }
* 4.15283e+11,4.17392e+11,4.14761e+11,4.23379e+11,3.93893e+11,4.24456e+11,4.29582e+11,4.28066e+11,
* 3.79748e+11,3.61699e+11,4.34572e+11,4.42236e+11,4.41343e+11,4.49551e+11,4.23516e+11,3.22482e+11,
* 4.51675e+11,4.52176e+11,4.55269e+11,4.57613e+11,4.60047e+11,4.62858e+11,4.63228e+11,4.65942e+11,
* 3.43853e+11,4.48835e+11,4.73898e+11,4.73046e+11,4.74146e+11,4.79029e+11,4.89455e+11 }
*
* Example: Etohit=6900 Detector: EnergyMonitor_first_I=1.3e+10
* Example: Etohit=6900 Detector: EnergyMonitor_first_I=4.17271e+11
*
* %Parameters
* Etohit: [eV.] Energy used to calculate the bragg angle the monochromator is put at. This is the energy we select.
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10 changes: 5 additions & 5 deletions mcxtrace-comps/examples/SSRL/SSRL_bl_11_2_white_src/SSRL_bl_11_2_white_src.instr
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Expand Up @@ -19,12 +19,12 @@
* A jupyter notebook will soon be available regrouping everything.
* You may scan like so for example:
* %Scan: mxrun SSRL_bl_11_2_white_src.instr -N31 Etohit=6900,7500 detuning_percentage=40 -n1e7 Detector: EnergyMonitor_first_I={
* 9.6608e+06,9.36768e+06,8.8759e+06,8.45813e+06,8.60571e+06,2.19181e+07,2.5781e+07,2.47468e+07,
* 2.33347e+07,2.36432e+07,2.44606e+07,2.54374e+07,2.50395e+07,2.47904e+07,2.48351e+07,2.48054e+07,
* 2.25687e+07,2.16413e+07,2.15756e+07,2.08025e+07,2.13743e+07,2.14039e+07,2.09034e+07,1.55632e+07,
* 1.75271e+07,1.73956e+07,1.73963e+07,1.72547e+07,1.72151e+07,1.74949e+07,1.71321e+07 }
* 3.53209e+09,3.14111e+09,2.29489e+09,2.09782e+09,2.60157e+09,5.02242e+09,6.82888e+09,5.70155e+09,
* 3.63909e+09,3.66976e+09,4.55549e+09,6.4332e+09,6.3975e+09,5.51199e+09,5.81204e+09,5.14268e+09,
* 5.31883e+09,4.70285e+09,4.76321e+09,4.07989e+09,4.65539e+09,4.37134e+09,4.14511e+09,2.04488e+09,
* 4.0761e+09,3.5035e+09,4.15753e+09,3.83112e+09,3.74015e+09,3.70074e+09,3.86447e+09 }
*
* %Example: Etohit=6900 Detector: EnergyMonitor_first_I=4.24366e+07
* %Example: Etohit=6900 Detector: EnergyMonitor_first_I=1.65837e+10
*
* %Parameters
* Etohit: [eV.] Energy used to calculate the bragg angle the monochromator is put at. This is the energy we select.
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3 changes: 2 additions & 1 deletion mcxtrace-comps/examples/Tests_samples/Test_FluoPowder/Test_FluoPowder.instr
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Expand Up @@ -24,7 +24,8 @@
* - index=5: use Fluorescence+PowderN (exact)
*
* %Example: Test_FluoPowder.instr E0=15 index=1 Detector: Sph_mon_pow_I=1.77806e-19
* Example: Test_FluoPowder.instr E0=15 index=2 Detector: Sph_mon_pow_I=1.5129e-19
* Example: Test_FluoPowder.instr E0=15 index=2 Detector: Sph_mon_pow_I=1.99226e-19
* (Unittest disabled for Single_crystal SX, fails consistently on Windows, possibly cif2hkl UB)
* %Example: Test_FluoPowder.instr E0=15 index=3 Detector: Sph_mon_pow_I=1.77226e-19
* %Example: Test_FluoPowder.instr E0=15 index=4 Detector: Sph_mon_flu_I=6.18074e-19
* Example: Test_FluoPowder.instr E0=15 index=5 Detector: Sph_mon_pow_I=1.77403e-19
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3 changes: 2 additions & 1 deletion mcxtrace-comps/examples/Tests_samples/Test_PowderN/Test_PowderN.instr
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Expand Up @@ -18,7 +18,8 @@
* Alternatively, the Single_crystal (powder mode) and FluoPowder components can also be tested.
*
* %Example: index=1 Detector: Sph_mon_I=1.29869e-12
* Example: index=2 Detector: Sph_mon_I=3.88313e-14
* Example: index=2 Detector: Sph_mon_I=1.91726e-12
* (Unittest disabled for Single_crystal powder-mode, numerically unstable on GPU)
* %Example: index=3 Detector: Sph_mon_I=6.29534e-12
*
* (Unittest disabled for Single_crystal powder-mode, numerically unstable on GPU)
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6 changes: 3 additions & 3 deletions mcxtrace-comps/samples/Single_crystal.comp
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Expand Up @@ -1543,15 +1543,15 @@ TRACE
abs_xsect = 0;
if (abs_info.muc) {
double mu = Table_Value (abs_info.table, ki * K2E, abs_info.muc);
abs_xsect = (abs_info.atomic_weight / (6.02214076 * 10E23)) * mu; // this is in cm^2
abs_xsect = (abs_info.atomic_weight / (6.02214076 * 1E23)) * mu; // this is in cm^2
// atomic weight = [g . mol^-1]
// Avogadro number = [mol^-1]
// mu = [cm squared . g⁻1]
// therefore convert to barns if barns set to 1, otherwise to fm^2
if (hkl_info.flag_barns) { // convert cm^2 into barns
abs_xsect *= 10E26;
abs_xsect *= 1E24;
} else { // convert cm^2 into fm^2, else we assume fm^2
abs_xsect *= 10E24;
abs_xsect *= 1E26;
}
}
V0 = hkl_info.V0;
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