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PowderN remove erroneous order parameter #2622

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PowderN remove erroneous order parameter #2622

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4b91236
Outgoing attenuation when truncating the order should be in accordanc…
Lomholy Sep 2, 2026
c280c4e
my_s is used to attenuate due to the sampling of the position, and th…
Lomholy Sep 2, 2026
e9e270c
Remove unused order parameter
Lomholy Sep 2, 2026
5aca7d4
apply clangformat to PowderN component
Lomholy Sep 2, 2026
1e4ecc1
Merge branch 'main' into PowderN_and_SingleCrystal_minorfixes
willend Sep 2, 2026
8ba8710
Revert attenuation in Single crystal component
Lomholy Sep 3, 2026
78403e2
Merge branch 'main' into PowderN_and_SingleCrystal_minorfixes
Lomholy Sep 3, 2026
37d3cf5
Revised %Example block based on ~20 mctest runs in the 1e6-1e8 range
willend Sep 3, 2026
8a85d01
Merge branch 'main' into PowderN_and_SingleCrystal_minorfixes
willend Sep 4, 2026
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64 changes: 32 additions & 32 deletions mcstas-comps/examples/Tests_samples/Test_Powders/Test_Powders.instr
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Original file line number Diff line number Diff line change
Expand Up @@ -14,38 +14,38 @@
* %Description
* A test instrument for Powder output from different sample components.
*
* %Example: lambda=2.5 directbeam=0 comp=0 material=Ge SPLITS=1 Detector: Sph_mon_I=3.67e+08
* %Example: lambda=2.5 directbeam=0 comp=0 material=Ge SPLITS=1 Detector: psd_mon_I=7.35e+05
* %Example: lambda=2.5 directbeam=0 comp=1 material=Ge SPLITS=1 Detector: Sph_mon_I=4.2e+08
* %Example: lambda=2.5 directbeam=0 comp=1 material=Ge SPLITS=1 Detector: psd_mon_I=8.3e+05
* %Example: lambda=2.5 directbeam=0 comp=2 material=Ge SPLITS=1 Detector: Sph_mon_I=4.2e+08
* %Example: lambda=2.5 directbeam=0 comp=2 material=Ge SPLITS=1 Detector: psd_mon_I=8.3e+05
* %Example: lambda=2.5 directbeam=0 comp=3 material=Ge SPLITS=1 Detector: Sph_mon_I=4.2e+08
* %Example: lambda=2.5 directbeam=0 comp=3 material=Ge SPLITS=1 Detector: psd_mon_I=8.3e+05
* %Example: lambda=2.5 directbeam=0 comp=0 material=Al twotheta=76.5 SPLITS=1 Detector: Sph_mon_I=9.1e+07
* %Example: lambda=2.5 directbeam=0 comp=0 material=Al twotheta=76.5 SPLITS=1 Detector: psd_mon_I=1.94e+05
* %Example: lambda=2.5 directbeam=0 comp=1 material=Al twotheta=76.5 SPLITS=1 Detector: Sph_mon_I=1.1e+08
* %Example: lambda=2.5 directbeam=0 comp=1 material=Al twotheta=76.5 SPLITS=1 Detector: psd_mon_I=2e+05
* %Example: lambda=2.5 directbeam=0 comp=2 material=Al twotheta=76.5 SPLITS=1 Detector: Sph_mon_I=1.1e+08
* %Example: lambda=2.5 directbeam=0 comp=2 material=Al twotheta=76.5 SPLITS=1 Detector: psd_mon_I=2e+05
* %Example: lambda=2.5 directbeam=0 comp=3 material=Al twotheta=76.5 SPLITS=1 Detector: Sph_mon_I=1.1e+08
* %Example: lambda=2.5 directbeam=0 comp=3 material=Al twotheta=76.5 SPLITS=1 Detector: psd_mon_I=2.19e+05
* %Example: lambda=2.5 directbeam=0 comp=0 material=LaMnO3 twotheta=80 SPLITS=1 Detector: Sph_mon_I=2.48e+08
* %Example: lambda=2.5 directbeam=0 comp=0 material=LaMnO3 twotheta=80 SPLITS=1 Detector: psd_mon_I=1.78e+05
* %Example: lambda=2.5 directbeam=0 comp=1 material=LaMnO3 twotheta=80 SPLITS=1 Detector: Sph_mon_I=3.1e+08
* %Example: lambda=2.5 directbeam=0 comp=1 material=LaMnO3 twotheta=80 SPLITS=1 Detector: psd_mon_I=2.1e+05
* %Example: lambda=2.5 directbeam=0 comp=2 material=LaMnO3 twotheta=80 SPLITS=1 Detector: Sph_mon_I=3.1e+08
* %Example: lambda=2.5 directbeam=0 comp=2 material=LaMnO3 twotheta=80 SPLITS=1 Detector: psd_mon_I=1.9e+05
* %Example: lambda=2.5 directbeam=0 comp=3 material=LaMnO3 twotheta=80 SPLITS=1 Detector: Sph_mon_I=3.1e+08
* %Example: lambda=2.5 directbeam=0 comp=3 material=LaMnO3 twotheta=80 SPLITS=1 Detector: psd_mon_I=1.9e+05
* %Example: lambda=2.5 directbeam=0 comp=0 material=NaCl twotheta=78 SPLITS=1 Detector: Sph_mon_I=2.13e+08
* %Example: lambda=2.5 directbeam=0 comp=0 material=NaCl twotheta=78 SPLITS=1 Detector: psd_mon_I=3.2e+05
* %Example: lambda=2.5 directbeam=0 comp=1 material=NaCl twotheta=78 SPLITS=1 Detector: Sph_mon_I=2.5e+08
* %Example: lambda=2.5 directbeam=0 comp=1 material=NaCl twotheta=78 SPLITS=1 Detector: psd_mon_I=3.4e+05
* %Example: lambda=2.5 directbeam=0 comp=2 material=NaCl twotheta=78 SPLITS=1 Detector: Sph_mon_I=2.5e+08
* %Example: lambda=2.5 directbeam=0 comp=2 material=NaCl twotheta=78 SPLITS=1 Detector: psd_mon_I=3.4e+05
* %Example: lambda=2.5 directbeam=0 comp=3 material=NaCl twotheta=78 SPLITS=1 Detector: Sph_mon_I=2.5e+08
* %Example: lambda=2.5 directbeam=0 comp=3 material=NaCl twotheta=78 SPLITS=1 Detector: psd_mon_I=3.4e+05
* %Example: lambda=2.5 directbeam=0 comp=0 material=Ge SPLITS=1 Detector: Sph_mon_I=3.67298e+08
* %Example: lambda=2.5 directbeam=0 comp=0 material=Ge SPLITS=1 Detector: psd_mon_I=773137
* %Example: lambda=2.5 directbeam=0 comp=1 material=Ge SPLITS=1 Detector: Sph_mon_I=3.85947e+08
* %Example: lambda=2.5 directbeam=0 comp=1 material=Ge SPLITS=1 Detector: psd_mon_I=811340
* %Example: lambda=2.5 directbeam=0 comp=2 material=Ge SPLITS=1 Detector: Sph_mon_I=3.914e+08
* %Example: lambda=2.5 directbeam=0 comp=2 material=Ge SPLITS=1 Detector: psd_mon_I=723428
* %Example: lambda=2.5 directbeam=0 comp=3 material=Ge SPLITS=1 Detector: Sph_mon_I=4.68483e+08
* %Example: lambda=2.5 directbeam=0 comp=3 material=Ge SPLITS=1 Detector: psd_mon_I=786876
* %Example: lambda=2.5 directbeam=0 comp=0 material=Al twotheta=76.5 SPLITS=1 Detector: Sph_mon_I=9.12821e+07
* %Example: lambda=2.5 directbeam=0 comp=0 material=Al twotheta=76.5 SPLITS=1 Detector: psd_mon_I=197078
* %Example: lambda=2.5 directbeam=0 comp=1 material=Al twotheta=76.5 SPLITS=1 Detector: Sph_mon_I=1.10426e+08
* %Example: lambda=2.5 directbeam=0 comp=1 material=Al twotheta=76.5 SPLITS=1 Detector: psd_mon_I=230205
* %Example: lambda=2.5 directbeam=0 comp=2 material=Al twotheta=76.5 SPLITS=1 Detector: Sph_mon_I=9.9981e+07
* %Example: lambda=2.5 directbeam=0 comp=2 material=Al twotheta=76.5 SPLITS=1 Detector: psd_mon_I=178603
* %Example: lambda=2.5 directbeam=0 comp=3 material=Al twotheta=76.5 SPLITS=1 Detector: Sph_mon_I=1.20784e+08
* %Example: lambda=2.5 directbeam=0 comp=3 material=Al twotheta=76.5 SPLITS=1 Detector: psd_mon_I=204570
* %Example: lambda=2.5 directbeam=0 comp=0 material=LaMnO3 twotheta=80 SPLITS=1 Detector: Sph_mon_I=2.48616e+08
* %Example: lambda=2.5 directbeam=0 comp=0 material=LaMnO3 twotheta=80 SPLITS=1 Detector: psd_mon_I=171164
* %Example: lambda=2.5 directbeam=0 comp=1 material=LaMnO3 twotheta=80 SPLITS=1 Detector: Sph_mon_I=2.93457e+08
* %Example: lambda=2.5 directbeam=0 comp=1 material=LaMnO3 twotheta=80 SPLITS=1 Detector: psd_mon_I=196096
* %Example: lambda=2.5 directbeam=0 comp=2 material=LaMnO3 twotheta=80 SPLITS=1 Detector: Sph_mon_I=3.11548e+08
* %Example: lambda=2.5 directbeam=0 comp=2 material=LaMnO3 twotheta=80 SPLITS=1 Detector: psd_mon_I=183894
* %Example: lambda=2.5 directbeam=0 comp=3 material=LaMnO3 twotheta=80 SPLITS=1 Detector: Sph_mon_I=3.40544e+08
* %Example: lambda=2.5 directbeam=0 comp=3 material=LaMnO3 twotheta=80 SPLITS=1 Detector: psd_mon_I=192638
* %Example: lambda=2.5 directbeam=0 comp=0 material=NaCl twotheta=78 SPLITS=1 Detector: Sph_mon_I=2.1313e+08
* %Example: lambda=2.5 directbeam=0 comp=0 material=NaCl twotheta=78 SPLITS=1 Detector: psd_mon_I=305947
* %Example: lambda=2.5 directbeam=0 comp=1 material=NaCl twotheta=78 SPLITS=1 Detector: Sph_mon_I=2.35283e+08
* %Example: lambda=2.5 directbeam=0 comp=1 material=NaCl twotheta=78 SPLITS=1 Detector: psd_mon_I=341363
* %Example: lambda=2.5 directbeam=0 comp=2 material=NaCl twotheta=78 SPLITS=1 Detector: Sph_mon_I=2.49715e+08
* %Example: lambda=2.5 directbeam=0 comp=2 material=NaCl twotheta=78 SPLITS=1 Detector: psd_mon_I=375832
* %Example: lambda=2.5 directbeam=0 comp=3 material=NaCl twotheta=78 SPLITS=1 Detector: Sph_mon_I=2.69224e+08
* %Example: lambda=2.5 directbeam=0 comp=3 material=NaCl twotheta=78 SPLITS=1 Detector: psd_mon_I=311818
*
* %Parameters
* comp: [1] 0=PowderN-with-NCMAT, 1=PowderN, 2=Single_crystal, 3=NCrystal
Expand Down
17 changes: 4 additions & 13 deletions mcstas-comps/samples/PowderN.comp
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Original file line number Diff line number Diff line change
Expand Up @@ -165,7 +165,6 @@
* density: [g/cm^3] Density of material. rho=density/weight/1e24*N_A.
* nb_atoms: [1] Number of sub-unit per unit cell, that is ratio of sigma for chemical formula to sigma per unit cell
* target_index: [1] Relative index of component to focus incoherent scattering at, e.g. next is +1
* order: [1] Flag that determines whether the intensity should (1) not (0) be dampened by weighting multiple scattering
*
* CALCULATED PARAMETERS:
* line_info: [struct] internal structure containing many members/info
Expand Down Expand Up @@ -206,7 +205,7 @@ SETTING PARAMETERS (string reflections="NULL", string geometry="NULL",
radius=0, yheight=0, xwidth=0, zdepth=0, thickness=0,
pack=1, Vc=0, sigma_abs=0, sigma_inc=0, delta_d_d=0, p_inc=0.1, p_transmit=0.1,
DW=0, nb_atoms=1, d_omega=0, d_phi=0, tth_sign=0, p_interact=0.8,
concentric=0, density=0, weight=0, barns=1, Strain=0, focus_flip=0, int target_index=0, int order=1)
concentric=0, density=0, weight=0, barns=1, Strain=0, focus_flip=0, int target_index=0)

DEPENDENCY "@NCRYSTALFLAGS@"

Expand Down Expand Up @@ -452,9 +451,7 @@ SHARE
struct line_data* list = NULL;
list = (struct line_data*)malloc (nhkl * sizeof (struct line_data));
if (!list) {
exit (fprintf (stderr,
"PowderN: %s: Error: Could not allocate line array\n",
info->compname));
exit (fprintf (stderr, "PowderN: %s: Error: Could not allocate line array\n", info->compname));
}
info->sigma_a = ncrystal_info_getxsectabsorption (ncobj);
info->sigma_i = ncrystalpowdern_determine_sigma_inc (ncobj);
Expand Down Expand Up @@ -608,9 +605,7 @@ SHARE
/* allocate line_data array */
list = (struct line_data*)malloc (size * sizeof (struct line_data));
if (!list) {
exit (fprintf (stderr,
"PowderN: %s: Error: Could not allocate line array\n",
info->compname));
exit (fprintf (stderr, "PowderN: %s: Error: Could not allocate line array\n", info->compname));
}

for (i = 0; i < size; i++) {
Expand Down Expand Up @@ -1142,11 +1137,7 @@ TRACE
} else {
dt = dt * (t3 - t2) + (t2 - t0); /* Possibly also 'backside' part */
}
if (order) {
my_s = line_info.my_s_v2_sum / (v * v) + line_info.my_inc;
} else {
my_s = line_info.my_inc;
}
my_s = line_info.my_s_v2_sum / (v * v) + line_info.my_inc;
/* Total attenuation from scattering */
lfree = 0;
ntype = rand01 ();
Expand Down
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