diff --git a/mcstas-comps/contrib/PSD_monitor_Filter.comp b/mcstas-comps/contrib/PSD_monitor_Filter.comp new file mode 100644 index 0000000000..7fb39a2e9e --- /dev/null +++ b/mcstas-comps/contrib/PSD_monitor_Filter.comp @@ -0,0 +1,195 @@ +/******************************************************************************* +* +* McStas, neutron ray-tracing package +* Copyright 1997-2002, All rights reserved +* Risoe National Laboratory, Roskilde, Denmark +* Institut Laue Langevin, Grenoble, France +* +* Component: PSD_monitor_Filter +* +* %I +* Written by: Viktor L. Holm +* Date: 2019 +* Origin: University of Copenhagen +* +* Position-sensitive monitor with filter-option, used in Radiography_Sword instrument. +* +* %D +* An (n times m) pixel PSD monitor with filter-option, adapted from PSD_monitor from Kim Lefmann. +* +* Example: PSD_monitor_Filter(xmin=-0.1, xmax=0.1, ymin=-0.1, ymax=0.1, nx=90, ny=90, filename="Output.psd") +* +* %P +* INPUT PARAMETERS: +* +* xmin: [m] Lower x bound of detector opening +* xmax: [m] Upper x bound of detector opening +* ymin: [m] Lower y bound of detector opening +* ymax: [m] Upper y bound of detector opening +* xwidth: [m] Width of detector. Overrides xmin, xmax +* yheight: [m] Height of detector. Overrides ymin, ymax +* nx: [1] Number of pixel columns +* ny: [1] Number of pixel rows +* filter_pixels: [1] Number of filter pixels (in both x and y) +* filename: [str] Filename for storing the detector image +* TwoD_filename: [str] Filter inputfile +* apply_xy_filter: [1] Flag to apply filter or not. +* filter_xmin: [m] Lower x bound of filter dimensions +* filter_xmax: [m] Upper x bound of filter dimensions +* filter_ymin: [m] Lower y bound of filter dimensions +* filter_ymax: [m] Upper y bound of filter dimensions +* pinhole_filter_distance: [m] Distance between upstream pinhole and the filter +* pinhole_detector_distance: [m] Distance between upstream pinhole and the detector +* smoothing: [1] Level of smoothing to apply (0-1)*rand_norm()*(pinhole_filter_distance / pinhole_detector_distance) +* zoom: [1] Level of detector-zoom +* restore_neutron: [1] If set, the monitor does not influence the neutron state +* nowritefile: [1] If set, monitor will skip writing to disk +* +* %E +*******************************************************************************/ + + +DEFINE COMPONENT PSD_monitor_Filter +SETTING PARAMETERS (int nx=90, int ny=90, int filter_pixels=600, string filename=0, xmin=-0.05, xmax=0.05, ymin=-0.05, ymax=0.05, xwidth=0, yheight=0, restore_neutron=0, + int nowritefile=0,string TwoD_filename=0, apply_xy_filter=1, filter_xmin=-0.8, + filter_xmax=0.8,filter_ymin=-0.8,filter_ymax=0.8,pinhole_filter_distance = 25, pinhole_detector_distance=25,smoothing=0.0,zoom=1.0) +/* Neutron parameters: (x,y,z,vx,vy,vz,t,sx,sy,sz,p) */ + +DECLARE +%{ + DArray2d PSD_N; + DArray2d PSD_p; + DArray2d PSD_p2; + + DArray2d TwoD_data; + + char TwoD[50]; + double Filter_scale; +%} + +INITIALIZE +%{ + int i, j; + FILE* filePointer; + if (xwidth > 0) { + xmax = xwidth / 2; + xmin = -xmax; + } + if (yheight > 0) { + ymax = yheight / 2; + ymin = -ymax; + } + + if ((xmin >= xmax) || (ymin >= ymax)) { + printf ("PSD_monitor: %s: Null detection area !\n" + "ERROR (xwidth,yheight,xmin,xmax,ymin,ymax). Exiting", + NAME_CURRENT_COMP); + exit (0); + } + + xmin = xmin / zoom; + xmax = xmax / zoom; + ymin = ymin / zoom; + ymax = ymax / zoom; + + PSD_N = create_darr2d (nx, ny); + PSD_p = create_darr2d (nx, ny); + PSD_p2 = create_darr2d (nx, ny); + + TwoD_data = create_darr2d (filter_pixels, filter_pixels); + + filePointer = fopen (TwoD_filename, "r"); + + for (i = 0; i < filter_pixels; i++) { + for (j = 0; j < filter_pixels; j++) { + fscanf (filePointer, "%s", TwoD); + TwoD_data[j][i] = atof (TwoD); + } + } + + fclose (filePointer); + + Filter_scale = pinhole_filter_distance / pinhole_detector_distance; + %} +TRACE + %{ + int i, j, n, X_shift, Y_shift; + double X, Y; + double Rand; + + PROP_Z0; + if (x > xmin && x < xmax && y > ymin && y < ymax) { + + if (apply_xy_filter == 1) { + + X = x * Filter_scale; + Y = y * Filter_scale; + + if (smoothing > 0.0) { + Rand = randnorm (); + + X_shift = floor (Rand * smoothing); + + Rand = randnorm (); + + Y_shift = floor (Rand * smoothing); + + } + + else { + X_shift = 0; + Y_shift = 0; + } + + i = floor ((X - filter_xmin * 1.8) * filter_pixels / (filter_xmax * 1.8 - filter_xmin * 1.8)) + X_shift; + j = floor ((Y - filter_ymin * 1.8) * filter_pixels / (filter_ymax * 1.8 - filter_ymin * 1.8)) + Y_shift; + + if (i > -1 && i < filter_pixels && j > -1 && j < filter_pixels) { + p *= TwoD_data[i][j]; + } else { + p *= 0; + } + } + + i = floor ((x - xmin) * nx / (xmax - xmin)); + j = floor ((y - ymin) * ny / (ymax - ymin)); + + double p2 = p * p; + #pragma acc atomic + PSD_N[i][j] = PSD_N[i][j] + 1; + + #pragma acc atomic + PSD_p[i][j] = PSD_p[i][j] + p; + + #pragma acc atomic + PSD_p2[i][j] = PSD_p2[i][j] + p2; + SCATTER; + } + if (restore_neutron) { + RESTORE_NEUTRON (INDEX_CURRENT_COMP, x, y, z, vx, vy, vz, t, sx, sy, sz, p); + } + %} +SAVE + %{ + if (!nowritefile) { + DETECTOR_OUT_2D ("PSD monitor Filter", "X position [cm]", "Y position [cm]", xmin * 100.0, xmax * 100.0, ymin * 100.0, ymax * 100.0, nx, ny, &PSD_N[0][0], + &PSD_p[0][0], &PSD_p2[0][0], filename); + } + %} + +FINALLY %{ + destroy_darr2d(PSD_N); + destroy_darr2d(PSD_p); + destroy_darr2d(PSD_p2); + destroy_darr2d(TwoD_data); +%} + + +MCDISPLAY +%{ + + multiline (5, (double)xmin, (double)ymin, 0.0, (double)xmax, (double)ymin, 0.0, (double)xmax, (double)ymax, 0.0, (double)xmin, (double)ymax, 0.0, (double)xmin, + (double)ymin, 0.0); +%} + +END diff --git a/mcstas-comps/contrib/Wavelength_Diffuser.comp b/mcstas-comps/contrib/Wavelength_Diffuser.comp new file mode 100644 index 0000000000..336152366e --- /dev/null +++ b/mcstas-comps/contrib/Wavelength_Diffuser.comp @@ -0,0 +1,62 @@ +/******************************************************************************* +* +* McStas, neutron ray-tracing package +* Copyright 1997-2002, All rights reserved +* Risoe National Laboratory, Roskilde, Denmark +* Institut Laue Langevin, Grenoble, France +* +* Component: Wavelength_Diffuser +* +* %I +* Written by: Viktor L. Holm +* Date: Aug 13, 2019 +* Origin: University of Copenhagen +* +* Wavelength-diffuser: Applies Gaussian smearing in wavelength. +* +* %D +* A component that applies a Gaussian smearing in wavelength to the incoming neutron. +* The smearing is defined by a normal-distributed uncertainty in wavelength from 0 to +/- dlambda. +* +* Example: Wavelength_Diffuser(dlambda = 1) +* +* %P +* INPUT PARAMETERS: +* +* dlambda: [AA] Sigma-value for Gaussian wavelength-smearing +* +* OUTPUT PARAMETERS: +* +* %E +*******************************************************************************/ +DEFINE COMPONENT Wavelength_Diffuser +DEFINITION PARAMETERS () +SETTING PARAMETERS (dlambda = 1) +/* Neutron parameters: (x,y,z,vx,vy,vz,t,sx,sy,sz,p) */ + +DECLARE +%{ + +%} +INITIALIZE +%{ + +%} + +TRACE + %{ + double Rand, l_save; + int k; + + Rand = randnorm (); + + l_save = (2 * PI / V2K) / sqrt (vx * vx + vy * vy + vz * vz); + + Rand = (2 * PI / V2K) / ((Rand * dlambda * l_save + l_save) * sqrt (vx * vx + vy * vy + vz * vz)); + + vx *= Rand; + vy *= Rand; + vz *= Rand; + %} + +END diff --git a/mcstas-comps/data/Fe2O3.cif b/mcstas-comps/data/Fe2O3.cif new file mode 100644 index 0000000000..3890e2a08a --- /dev/null +++ b/mcstas-comps/data/Fe2O3.cif @@ -0,0 +1,86 @@ +data_global +_chemical_name_mineral 'Hematite' +loop_ +_publ_author_name +'Blake R L' +'Hessevick R E' +'Zoltai T' +'Finger L W' +_journal_name_full 'American Mineralogist' +_journal_volume 51 +_journal_year 1966 +_journal_page_first 123 +_journal_page_last 129 +_publ_section_title +; + Refinement of the hematite structure +; +_database_code_amcsd 0000143 +_chemical_compound_source 'Elba, Italy' +_chemical_formula_sum 'Fe2 O3' +_chemical_formula_sum '' +_cell_length_a 5.038 +_cell_length_b 5.038 +_cell_length_c 13.772 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 302.722 +_exptl_crystal_density_diffrn 5.256 +_symmetry_space_group_name_H-M 'R -3 c' +loop_ +_space_group_symop_operation_xyz + 'x,y,z' + '2/3+x,1/3+y,1/3+z' + '1/3+x,2/3+y,2/3+z' + 'x,x-y,1/2+z' + '2/3+x,1/3+x-y,5/6+z' + '1/3+x,2/3+x-y,1/6+z' + 'y,x,1/2-z' + '2/3+y,1/3+x,5/6-z' + '1/3+y,2/3+x,1/6-z' + '-x+y,y,1/2+z' + '2/3-x+y,1/3+y,5/6+z' + '1/3-x+y,2/3+y,1/6+z' + '-x,-x+y,1/2-z' + '2/3-x,1/3-x+y,5/6-z' + '1/3-x,2/3-x+y,1/6-z' + '-y,-x,1/2+z' + '2/3-y,1/3-x,5/6+z' + '1/3-y,2/3-x,1/6+z' + 'x-y,-y,1/2-z' + '2/3+x-y,1/3-y,5/6-z' + '1/3+x-y,2/3-y,1/6-z' + 'y,-x+y,-z' + '2/3+y,1/3-x+y,1/3-z' + '1/3+y,2/3-x+y,2/3-z' + '-x+y,-x,z' + '2/3-x+y,1/3-x,1/3+z' + '1/3-x+y,2/3-x,2/3+z' + '-x,-y,-z' + '2/3-x,1/3-y,1/3-z' + '1/3-x,2/3-y,2/3-z' + '-y,x-y,z' + '2/3-y,1/3+x-y,1/3+z' + '1/3-y,2/3+x-y,2/3+z' + 'x-y,x,-z' + '2/3+x-y,1/3+x,1/3-z' + '1/3+x-y,2/3+x,2/3-z' +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Fe 0.00000 0.00000 0.35530 +O 0.30590 0.00000 0.25000 +loop_ +_atom_site_aniso_label +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_12 +_atom_site_aniso_U_13 +_atom_site_aniso_U_23 +Fe 0.00772 0.00772 0.00279 0.00386 0.00000 0.00000 +O 0.00656 0.00800 0.00442 0.00405 0.00177 0.00365 + diff --git a/mcstas-comps/data/Fe2O3.laz b/mcstas-comps/data/Fe2O3.laz new file mode 100644 index 0000000000..aba33b40db --- /dev/null +++ b/mcstas-comps/data/Fe2O3.laz @@ -0,0 +1,2300 @@ +# TITLE Fe12 O18 [Trigonal, Centric (-1 at origin)] +# a b c alpha beta gamma +# CELL 5.03800 5.03800 13.77200 90.00000 90.00000 120.00000 +# SPCGRP R -3 c [Number 167] +# X Y Z B Occ Spin Charge +# Atom Fe 0.00000 0.00000 0.35530 0.00000 0.33333 0.00000 0.00000 +# Atom O 0.30590 0.00000 0.25000 0.00000 0.50000 0.00000 0.00000 +# COMMAND cif2hkl Fe2O3.cif --output Fe2O3.laz +# CIF2HKL (c) ILL 2012 E. Farhi based on CrysFML +# DATE 02/10/2018 at 14:27:07 +# +# Physical parameters: +# sigma_coh 210.83562 coherent scattering cross section in [barn] +# sigma_inc 4.81438 incoherent scattering cross section in [barn] +# sigma_abs 30.72342 absorption scattering cross section in [barn] +# density 3.16505 in [g/cm^3] +# weight 958.12921 in [g/mol] +# Vc 302.72198 volume of unit cell in [A^3] +# lattice_a 5.03800 lattice parameter a in [Angs] +# lattice_b 5.03800 lattice parameter b in [Angs] +# lattice_c 13.77200 lattice parameter c in [Angs] +# lattice_aa 90.00000 lattice angle alpha in [deg] +# lattice_bb 90.00000 lattice angle beta in [deg] +# lattice_cc 120.00000 lattice angle gamma in [deg] +# STRUCTURE FACTORS(NEUTRONS) +# +# Format parameters: Crystallographica format +# column_h 1 +# column_k 2 +# column_l 3 +# column_j 4 multiplicity 'j' +# column_d 5 d-spacing 'd' in [Angs] +# column_F2 6 norm of scattering factor |F|^2 in [barn] +# +# List 2264 reflections for lambda > 0.5000 [Angs], decreasing d-spacing. +# H K L Mult dspc |Fc|^2 + 0 1 2 6 3.68552 14.93562 + 1 0 4 6 2.70280 79.07271 + 1 1 0 6 2.51900 39.52198 + 0 0 6 2 2.29533 7.70972 + 1 1 3 12 2.20838 77.22995 + 2 0 2 6 2.07965 0.89398 + 0 2 4 6 1.84276 139.50996 + 1 1 6 12 1.69662 161.85213 + 2 1 1 12 1.63738 7.51275 + 1 2 2 12 1.60373 3.80193 + 0 1 8 6 1.60136 53.37657 + 2 1 4 12 1.48728 116.79325 + 3 0 0 6 1.45435 435.76291 + 1 2 5 12 1.41488 7.51273 + 2 0 8 6 1.35140 19.24386 + 1 0 10 6 1.31333 139.31003 + 1 1 9 12 1.30782 77.22971 + 2 1 7 12 1.26383 7.51277 + 2 2 0 6 1.25950 43.55868 + 3 0 6 6 1.22851 3.48260 + 0 3 6 6 1.22851 3.48260 + 2 2 3 12 1.21461 62.93516 + 1 3 1 12 1.20544 3.55721 + 3 1 2 12 1.19183 26.85579 + 1 2 8 12 1.19085 29.06418 + 0 2 10 6 1.16455 78.92226 + 0 0 12 2 1.14767 89.82328 + 1 3 4 12 1.14163 57.37587 + 3 1 5 12 1.10789 3.55724 + 2 2 6 12 1.10419 153.97989 + 0 4 2 6 1.07733 54.91278 + 2 1 10 12 1.05706 97.77572 + 1 1 12 12 1.04438 36.25547 + 4 0 4 6 1.03983 28.58640 + 1 3 7 12 1.03073 3.55722 + 3 2 1 12 0.99832 11.08351 + 1 2 11 12 0.99717 7.51276 + 2 3 2 12 0.99054 0.07529 + 3 1 8 12 0.98998 74.36510 + 2 2 9 12 0.97246 62.93542 + 3 2 4 12 0.96116 169.81544 + 0 1 14 6 0.95963 102.11909 + 4 1 0 12 0.95209 53.21437 + 2 3 5 12 0.94076 11.08356 + 4 1 3 12 0.93225 53.94791 + 1 4 3 12 0.93225 53.94791 + 0 4 8 6 0.92138 117.75687 + 1 3 10 12 0.90903 172.14909 + 3 0 12 6 0.90093 73.39429 + 0 3 12 6 0.90093 73.39429 + 2 0 14 6 0.89676 169.63849 + 3 2 7 12 0.89213 11.08350 + 2 1 13 12 0.89131 7.51280 + 1 4 6 12 0.87944 137.21643 + 4 1 6 12 0.87944 137.21643 + 3 1 11 12 0.87010 3.55723 + 5 0 2 6 0.86568 0.34083 + 2 3 8 12 0.86531 10.02917 + 1 1 15 12 0.86262 77.23019 + 4 0 10 6 0.85506 235.58015 + 2 2 12 12 0.84831 32.58111 + 0 5 4 6 0.84586 177.97565 + 1 2 14 12 0.84482 144.48511 + 1 0 16 6 0.84447 11.77003 + 3 3 0 6 0.83967 367.60556 + 3 3 3 12 0.82596 0.20259 + 2 4 1 12 0.82306 17.44643 + 4 2 2 12 0.81869 6.13068 + 3 2 10 12 0.80969 58.73575 + 4 1 9 12 0.80839 53.94773 + 1 4 9 12 0.80839 53.94773 + 2 4 4 12 0.80186 105.69732 + 0 2 16 6 0.80068 40.32113 + 1 3 13 12 0.79709 3.55720 + 4 2 5 12 0.78990 17.44637 + 3 3 6 12 0.78856 0.02699 + 5 1 1 12 0.78236 31.58468 + 2 3 11 12 0.78181 11.08354 + 1 5 2 12 0.77860 0.00378 + 5 0 8 6 0.77833 8.16506 + 0 0 18 2 0.76511 377.26108 + 5 1 4 12 0.76408 164.31155 + 3 1 14 12 0.76331 77.22543 + 2 1 16 12 0.76306 28.57495 + 2 4 7 12 0.76045 17.44643 + 1 5 5 12 0.75372 31.58461 + 4 2 8 12 0.74364 35.01434 + 2 2 15 12 0.74193 62.93494 + 0 5 10 6 0.73710 54.08863 + 3 3 9 12 0.73613 0.20261 + 4 1 12 12 0.73277 25.13094 + 1 4 12 12 0.73277 25.13094 + 1 1 18 12 0.73209 15.40124 + 0 4 14 6 0.73051 43.03004 + 5 1 7 12 0.72800 31.58465 + 3 2 13 12 0.72756 11.08351 + 6 0 0 6 0.72717 337.88382 + 1 2 17 12 0.72712 7.51266 + 4 3 1 12 0.71631 0.97631 + 3 4 2 12 0.71342 73.57484 + 1 5 8 12 0.71321 11.42305 + 2 4 10 12 0.70744 108.45812 + 4 3 4 12 0.70220 17.46710 + 2 3 14 12 0.70161 202.90364 + 1 3 16 12 0.70141 4.46547 + 5 2 0 12 0.69864 55.61781 + 3 4 5 12 0.69413 0.97634 + 6 0 6 6 0.69322 0.39331 + 0 6 6 6 0.69322 0.39331 + 2 5 3 12 0.69069 31.27124 + 5 2 3 12 0.69069 31.27124 + 4 2 11 12 0.68862 17.44644 + 5 1 10 12 0.68109 62.04453 + 0 1 20 6 0.68018 100.04950 + 3 3 12 12 0.67766 47.13033 + 3 0 18 6 0.67712 342.72165 + 0 3 18 6 0.67712 342.72165 + 4 0 16 6 0.67570 0.01320 + 4 3 7 12 0.67389 0.97632 + 3 1 17 12 0.67319 3.55726 + 2 5 6 12 0.66837 133.42624 + 5 2 6 12 0.66837 133.42624 + 1 6 1 12 0.66458 5.87597 + 1 5 11 12 0.66424 31.58471 + 2 1 19 12 0.66357 7.51256 + 6 1 2 12 0.66227 30.89241 + 3 4 8 12 0.66211 144.45262 + 1 4 15 12 0.66090 53.94810 + 4 1 15 12 0.66090 53.94812 + 2 0 20 6 0.65666 50.17353 + 2 2 18 12 0.65391 17.95821 + 1 6 4 12 0.65327 51.82351 + 5 0 14 6 0.65279 211.81467 + 3 2 16 12 0.65263 57.30176 + 2 4 13 12 0.65068 17.44658 + 6 1 5 12 0.64675 5.87602 + 4 3 10 12 0.63617 272.77432 + 2 5 9 12 0.63554 31.27141 + 5 2 9 12 0.63554 31.27141 + 1 2 20 12 0.63543 65.41030 + 1 1 21 12 0.63465 77.23007 + 4 2 14 12 0.63192 132.11259 + 1 6 7 12 0.63029 5.87599 + 5 1 13 12 0.63000 31.58483 + 4 4 0 6 0.62975 84.60057 + 2 3 17 12 0.62971 11.08365 + 4 4 3 12 0.62391 32.87867 + 3 5 1 12 0.62265 12.22890 + 3 4 11 12 0.62238 0.97633 + 1 3 19 12 0.62182 3.55733 + 0 7 2 6 0.62075 113.53550 + 5 3 2 12 0.62075 0.82597 + 6 1 8 12 0.62062 80.98845 + 1 0 22 6 0.61965 12.40550 + 3 3 15 12 0.61962 0.20257 + 0 6 12 6 0.61425 36.89021 + 6 0 12 6 0.61425 36.89021 + 7 0 4 6 0.61332 4.41689 + 3 5 4 12 0.61332 186.75331 + 1 5 14 12 0.61292 196.88368 + 0 5 16 6 0.61279 62.08207 + 5 3 5 12 0.60792 12.22895 + 4 4 6 12 0.60731 96.25370 + 6 2 1 12 0.60446 40.65427 + 2 6 2 12 0.60272 1.93441 + 0 2 22 6 0.60172 41.48996 + 1 6 10 12 0.59910 182.15265 + 3 1 20 12 0.59848 128.14365 + 2 5 12 12 0.59677 23.52396 + 5 2 12 12 0.59677 23.52395 + 1 4 18 12 0.59640 24.33071 + 4 1 18 12 0.59640 24.33071 + 6 2 4 12 0.59591 200.15945 + 2 4 16 12 0.59543 23.22653 + 3 5 7 12 0.59419 12.22891 + 4 3 13 12 0.59394 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svn://cod.ibt.lt/cod/cif/9/9007644.cif $ +#------------------------------------------------------------------------------ +# +# This file is available in the Crystallography Open Database (COD), +# http://www.crystallography.net/. The original data for this entry +# were provided the American Mineralogist Crystal Structure Database, +# http://rruff.geo.arizona.edu/AMS/amcsd.php +# +# The file may be used within the scientific community so long as +# proper attribution is given to the journal article from which the +# data were obtained. +# +data_9007644 +loop_ +_publ_author_name +'Fleet, M. E.' +_publ_section_title +; + The structure of magnetite +; +_journal_name_full 'Acta Crystallographica, Section B' +_journal_page_first 917 +_journal_page_last 920 +_journal_volume 37 +_journal_year 1981 +_chemical_formula_sum 'Fe3 O4' +_chemical_name_mineral Magnetite +_space_group_IT_number 227 +_symmetry_space_group_name_Hall '-F 4vw 2vw 3' +_symmetry_space_group_name_H-M 'F d -3 m :2' +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_length_a 8.3941 +_cell_length_b 8.3941 +_cell_length_c 8.3941 +_cell_volume 591.456 +_exptl_crystal_density_diffrn 5.200 +_[local]_cod_cif_authors_sg_H-M 'F d 3 m' +_cod_database_code 9007644 +_amcsd_database_code AMCSD#0009558 +loop_ +_symmetry_equiv_pos_as_xyz +x,y,z +x,1/2+y,1/2+z +1/2+x,y,1/2+z +1/2+x,1/2+y,z +3/4+z,1/2-x,1/4+y +3/4+z,-x,3/4+y +1/4+z,1/2-x,3/4+y +1/4+z,-x,1/4+y +3/4-y,1/2+z,1/4-x +3/4-y,+z,3/4-x +1/4-y,1/2+z,3/4-x +1/4-y,+z,1/4-x +3/4+x,1/2-y,1/4+z +3/4+x,-y,3/4+z +1/4+x,1/2-y,3/4+z +1/4+x,-y,1/4+z 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+3/4+z,3/4+x,-y +1/4+z,1/4+x,-y +1/4+z,3/4+x,1/2-y +3/4-y,1/4-z,1/2+x +3/4-y,3/4-z,+x +1/4-y,1/4-z,+x +1/4-y,3/4-z,1/2+x +3/4+x,1/4+y,1/2-z +3/4+x,3/4+y,-z +1/4+x,1/4+y,-z +1/4+x,3/4+y,1/2-z +3/4-z,1/4-x,1/2+y +3/4-z,3/4-x,+y +1/4-z,1/4-x,+y +1/4-z,3/4-x,1/2+y +3/4+y,1/4+z,1/2-x +3/4+y,3/4+z,-x +1/4+y,1/4+z,-x +1/4+y,3/4+z,1/2-x +3/4-x,1/4-y,1/2+z +3/4-x,3/4-y,+z +1/4-x,1/4-y,+z +1/4-x,3/4-y,1/2+z +-z,3/4+x,3/4+y +-z,1/4+x,1/4+y +1/2-z,3/4+x,1/4+y +1/2-z,1/4+x,3/4+y +y,3/4-z,3/4-x +y,1/4-z,1/4-x +1/2+y,3/4-z,1/4-x +1/2+y,1/4-z,3/4-x +-x,3/4+y,3/4+z +-x,1/4+y,1/4+z +1/2-x,3/4+y,1/4+z +1/2-x,1/4+y,3/4+z +z,3/4-x,3/4-y +z,1/4-x,1/4-y +1/2+z,3/4-x,1/4-y +1/2+z,1/4-x,3/4-y +-y,3/4+z,3/4+x +-y,1/4+z,1/4+x +1/2-y,3/4+z,1/4+x +1/2-y,1/4+z,3/4+x +x,3/4-y,3/4-z +x,1/4-y,1/4-z +1/2+x,3/4-y,1/4-z +1/2+x,1/4-y,3/4-z +1/4-x,1/2+z,3/4-y +1/4-x,+z,1/4-y +3/4-x,1/2+z,1/4-y +3/4-x,+z,3/4-y +1/4+z,1/2-y,3/4+x +1/4+z,-y,1/4+x +3/4+z,1/2-y,1/4+x +3/4+z,-y,3/4+x +1/4-y,1/2+x,3/4-z +1/4-y,+x,1/4-z +3/4-y,1/2+x,1/4-z +3/4-y,+x,3/4-z +1/4+x,1/2-z,3/4+y +1/4+x,-z,1/4+y +3/4+x,1/2-z,1/4+y +3/4+x,-z,3/4+y +1/4-z,1/2+y,3/4-x +1/4-z,+y,1/4-x +3/4-z,1/2+y,1/4-x +3/4-z,+y,3/4-x +1/4+y,1/2-x,3/4+z +1/4+y,-x,1/4+z +3/4+y,1/2-x,1/4+z +3/4+y,-x,3/4+z +3/4-x,3/4-z,y +3/4-x,1/4-z,1/2+y +1/4-x,3/4-z,1/2+y +1/4-x,1/4-z,y +3/4+z,3/4+y,-x +3/4+z,1/4+y,1/2-x +1/4+z,3/4+y,1/2-x +1/4+z,1/4+y,-x +3/4-y,3/4-x,z +3/4-y,1/4-x,1/2+z +1/4-y,3/4-x,1/2+z +1/4-y,1/4-x,z +3/4+x,3/4+z,-y +3/4+x,1/4+z,1/2-y +1/4+x,3/4+z,1/2-y +1/4+x,1/4+z,-y +3/4-z,3/4-y,x +3/4-z,1/4-y,1/2+x +1/4-z,3/4-y,1/2+x +1/4-z,1/4-y,x +3/4+y,3/4+x,-z +3/4+y,1/4+x,1/2-z +1/4+y,3/4+x,1/2-z +1/4+y,1/4+x,-z +-z,-x,-y +-z,1/2-x,1/2-y +1/2-z,-x,1/2-y +1/2-z,1/2-x,-y +y,z,x +y,1/2+z,1/2+x +1/2+y,z,1/2+x +1/2+y,1/2+z,x +-x,-y,-z +-x,1/2-y,1/2-z +1/2-x,-y,1/2-z +1/2-x,1/2-y,-z +z,x,y +z,1/2+x,1/2+y +1/2+z,x,1/2+y +1/2+z,1/2+x,y +-y,-z,-x +-y,1/2-z,1/2-x +1/2-y,-z,1/2-x +1/2-y,1/2-z,-x +loop_ +_atom_site_aniso_label +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_12 +_atom_site_aniso_U_13 +_atom_site_aniso_U_23 +FeT 0.00443 0.00443 0.00443 0.00000 0.00000 0.00000 +FeM 0.00585 0.00585 0.00585 0.00057 0.00057 0.00057 +O 0.00685 0.00685 0.00685 -0.00004 -0.00004 -0.00004 +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +FeT 0.12500 0.12500 0.12500 +FeM 0.50000 0.50000 0.50000 +O 0.25490 0.25490 0.25490 diff --git a/mcstas-comps/data/Fe3O4_mp-19306_computed.cif b/mcstas-comps/data/Fe3O4_mp-19306_computed.cif new file mode 100644 index 0000000000..80abf1d408 --- /dev/null +++ b/mcstas-comps/data/Fe3O4_mp-19306_computed.cif @@ -0,0 +1,40 @@ +# generated using pymatgen +data_Fe3O4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.05727528 +_cell_length_b 6.05727528 +_cell_length_c 6.05727527 +_cell_angle_alpha 59.99999998 +_cell_angle_beta 60.00000000 +_cell_angle_gamma 59.99999995 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Fe3O4 +_chemical_formula_sum 'Fe6 O8' +_cell_volume 157.15092235 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O1 1 0.744466 0.744467 0.744466 1 + O O2 1 0.255534 0.255535 0.733397 1 + O O3 1 0.255533 0.733399 0.255534 1 + O O4 1 0.733397 0.255535 0.255534 1 + O O5 1 0.744467 0.266603 0.744465 1 + O O6 1 0.266602 0.744467 0.744465 1 + O O7 1 0.255534 0.255535 0.255534 1 + O O8 1 0.744466 0.744467 0.266601 1 + Fe Fe9 1 0.499999 0.000000 0.500000 1 + Fe Fe10 1 1.000000 0.500000 0.500000 1 + Fe Fe11 1 0.499999 0.500000 1.000000 1 + Fe Fe12 1 0.499999 0.500000 0.500001 1 + Fe Fe13 1 0.875000 0.875001 0.875000 1 + Fe Fe14 1 0.124999 0.125001 0.125000 1 diff --git a/mcstas-comps/data/Fe3O4_mp-19306_computed.laz b/mcstas-comps/data/Fe3O4_mp-19306_computed.laz new file mode 100644 index 0000000000..3c1234d9b1 --- /dev/null +++ b/mcstas-comps/data/Fe3O4_mp-19306_computed.laz @@ -0,0 +1,21091 @@ +# TITLE O1 O1 O1 O1 O1 O1 O1 O1 Fe1 Fe1 Fe1 Fe1 Fe1 Fe1 [Triclinic, Acentric] +# a b c alpha beta gamma +# CELL 6.05727 6.05727 6.05727 60.00000 60.00000 60.00000 +# SPCGRP P 1 [Number 1] +# X Y Z B Occ Spin Charge +# Atom O1 0.74447 0.74447 0.74447 0.00000 1.00000 0.00000 0.00000 +# Atom O2 0.25553 0.25554 0.73340 0.00000 1.00000 0.00000 0.00000 +# Atom O3 0.25553 0.73340 0.25553 0.00000 1.00000 0.00000 0.00000 +# Atom O4 0.73340 0.25554 0.25553 0.00000 1.00000 0.00000 0.00000 +# Atom O5 0.74447 0.26660 0.74447 0.00000 1.00000 0.00000 0.00000 +# Atom O6 0.26660 0.74447 0.74447 0.00000 1.00000 0.00000 0.00000 +# Atom O7 0.25553 0.25554 0.25553 0.00000 1.00000 0.00000 0.00000 +# Atom O8 0.74447 0.74447 0.26660 0.00000 1.00000 0.00000 0.00000 +# Atom Fe9 0.50000 0.00000 0.50000 0.00000 1.00000 0.00000 0.00000 +# Atom Fe10 1.00000 0.50000 0.50000 0.00000 1.00000 0.00000 0.00000 +# Atom Fe11 0.50000 0.50000 1.00000 0.00000 1.00000 0.00000 0.00000 +# Atom Fe12 0.50000 0.50000 0.50000 0.00000 1.00000 0.00000 0.00000 +# Atom Fe13 0.87500 0.87500 0.87500 0.00000 1.00000 0.00000 0.00000 +# Atom Fe14 0.12500 0.12500 0.12500 0.00000 1.00000 0.00000 0.00000 +# COMMAND cif2hkl Fe3O4_mp-19306_computed.cif --output Fe3O4_mp-19306_computed.laz +# CIF2HKL (c) ILL 2012 E. Farhi based on CrysFML +# DATE 05/07/2018 at 14:23:10 +# +# Physical parameters: +# sigma_coh 101.18611 coherent scattering cross section in [barn] +# sigma_inc 2.40639 incoherent scattering cross section in [barn] +# sigma_abs 15.36152 absorption scattering cross section in [barn] +# density 2.94663 in [g/cm^3] +# weight 463.06522 in [g/mol] +# Vc 157.15089 volume of unit cell in [A^3] +# lattice_a 6.05727 lattice parameter a in [Angs] +# lattice_b 6.05727 lattice parameter b in [Angs] +# lattice_c 6.05727 lattice parameter c in [Angs] +# lattice_aa 60.00000 lattice angle alpha in [deg] +# lattice_bb 60.00000 lattice angle beta in [deg] +# lattice_cc 60.00000 lattice angle gamma in [deg] +# STRUCTURE FACTORS(NEUTRONS) +# +# Format parameters: Crystallographica format +# column_h 1 +# column_k 2 +# column_l 3 +# column_j 4 multiplicity 'j' +# column_d 5 d-spacing 'd' in [Angs] +# column_F2 6 norm of scattering factor |F|^2 in [barn] +# +# List 21043 reflections for lambda > 0.5000 [Angs], decreasing d-spacing. +# H K L Mult dspc |Fc|^2 + 1 1 1 2 4.94574 0.63277 + 0 1 0 2 4.94574 0.63275 + 1 0 0 2 4.94574 0.63274 + 0 0 1 2 4.94574 0.63276 + 1 0 1 2 4.28314 0.00000 + 1 1 0 2 4.28314 0.00000 + 0 1 1 2 4.28314 0.00000 + 2 1 1 2 3.02864 3.65733 + 1 2 1 2 3.02864 3.65733 + 0 -1 1 2 3.02864 3.65733 + -1 0 1 2 3.02864 3.65733 + 1 -1 0 2 3.02864 3.65733 + 1 1 2 2 3.02864 3.65733 + 1 2 2 2 2.58283 9.89198 + 2 2 1 2 2.58283 9.89194 + 1 0 2 2 2.58283 9.89199 + 1 2 0 2 2.58283 9.89199 + 2 1 0 2 2.58283 9.89190 + 2 0 1 2 2.58283 9.89203 + 2 1 2 2 2.58283 9.89207 + 0 2 1 2 2.58283 9.89194 + 0 1 2 2 2.58283 9.89199 + -1 1 1 2 2.58283 9.89207 + 1 -1 1 2 2.58283 9.89199 + -1 -1 1 2 2.58283 9.89190 + 2 2 2 2 2.47287 0.68696 + 2 0 0 2 2.47287 0.68692 + 0 0 2 2 2.47287 0.68694 + 0 2 0 2 2.47287 0.68694 + 0 2 2 2 2.14157 42.08856 + 2 2 0 2 2.14157 42.08852 + 2 0 2 2 2.14157 42.08857 + 3 2 2 2 1.96524 0.02366 + 2 -1 0 2 1.96524 0.02365 + -1 0 2 2 1.96524 0.02365 + 1 1 3 2 1.96524 0.02365 + 2 3 2 2 1.96524 0.02365 + 2 2 3 2 1.96524 0.02366 + 1 -2 0 2 1.96524 0.02365 + 0 -1 2 2 1.96524 0.02365 + -2 0 1 2 1.96524 0.02364 + 0 -2 1 2 1.96524 0.02365 + 1 3 1 2 1.96524 0.02365 + 3 1 1 2 1.96524 0.02364 + 2 3 1 2 1.91548 0.00000 + 1 2 3 2 1.91548 0.00000 + 2 -1 1 2 1.91548 0.00000 + 3 2 1 2 1.91548 0.00000 + -1 2 1 2 1.91548 0.00000 + -1 -2 1 2 1.91548 0.00000 + 1 -1 2 2 1.91548 0.00000 + -1 1 2 2 1.91548 0.00000 + -2 -1 1 2 1.91548 0.00000 + 2 1 3 2 1.91548 0.00000 + 3 1 2 2 1.91548 0.00000 + 1 3 2 2 1.91548 0.00000 + 1 -2 1 2 1.74858 3.48869 + -1 -1 2 2 1.74858 3.48869 + -2 1 1 2 1.74858 3.48866 + 3 2 3 2 1.74858 3.48869 + 1 3 0 2 1.74858 3.48867 + 2 3 3 2 1.74858 3.48869 + 3 0 1 2 1.74858 3.48866 + 3 3 2 2 1.74858 3.48869 + 0 1 3 2 1.74858 3.48868 + 0 3 1 2 1.74858 3.48869 + 1 0 3 2 1.74858 3.48868 + 3 1 0 2 1.74858 3.48867 + -2 -2 1 2 1.64858 14.34012 + 0 3 2 2 1.64858 14.33996 + 3 3 1 2 1.64858 14.34008 + 3 2 0 2 1.64858 14.33997 + 2 0 3 2 1.64858 14.34002 + 3 3 3 2 1.64858 6.28300 + 0 0 3 2 1.64858 6.28290 + 3 0 2 2 1.64858 14.33997 + 3 1 3 2 1.64858 14.33997 + 2 3 0 2 1.64858 14.34007 + 0 3 0 2 1.64858 6.28300 + 1 3 3 2 1.64858 14.33988 + -1 2 2 2 1.64858 14.33999 + 3 0 0 2 1.64858 6.28301 + 0 2 3 2 1.64858 14.34011 + 2 -1 2 2 1.64858 14.33987 + 2 4 2 2 1.51432 104.51321 + 4 2 2 2 1.51432 104.51321 + 0 -2 2 2 1.51432 104.51321 + -2 0 2 2 1.51432 104.51317 + 2 2 4 2 1.51432 104.51325 + 2 -2 0 2 1.51432 104.51329 + 3 2 4 2 1.44797 0.62779 + 2 3 4 2 1.44797 0.62782 + 4 2 1 2 1.44797 0.62792 + 4 1 2 2 1.44797 0.62784 + 2 4 1 2 1.44797 0.62786 + 1 4 2 2 1.44797 0.62784 + 3 4 2 2 1.44797 0.62778 + -3 -1 1 2 1.44797 0.62791 + -2 -1 2 2 1.44797 0.62782 + -1 1 3 2 1.44797 0.62777 + 2 1 4 2 1.44797 0.62783 + 1 2 4 2 1.44797 0.62785 + -1 -2 2 2 1.44797 0.62782 + 1 -1 3 2 1.44797 0.62782 + 3 -1 1 2 1.44797 0.62789 + 4 2 3 2 1.44797 0.62777 + 1 -2 2 2 1.44797 0.62781 + 2 4 3 2 1.44797 0.62781 + 4 3 2 2 1.44797 0.62782 + -1 3 1 2 1.44797 0.62780 + -2 1 2 2 1.44797 0.62783 + 2 -2 1 2 1.44797 0.62779 + -2 2 1 2 1.44797 0.62788 + -1 -3 1 2 1.44797 0.62786 + 4 1 1 2 1.42771 0.00792 + 1 4 1 2 1.42771 0.00792 + 3 3 4 2 1.42771 0.00793 + 3 4 3 2 1.42771 0.00793 + 1 1 4 2 1.42771 0.00792 + 0 -1 3 2 1.42771 0.00792 + -1 0 3 2 1.42771 0.00792 + 4 3 3 2 1.42771 0.00793 + -3 0 1 2 1.42771 0.00792 + 3 3 0 2 1.42771 0.00000 + 3 -1 0 2 1.42771 0.00792 + 1 -3 0 2 1.42771 0.00792 + 3 0 3 2 1.42771 0.00000 + 0 3 3 2 1.42771 0.00000 + 0 -3 1 2 1.42771 0.00792 + 1 4 3 2 1.35445 3.32402 + 3 1 4 2 1.35445 3.32401 + 1 3 4 2 1.35445 3.32401 + -2 -3 1 2 1.35445 3.32400 + -3 -2 1 2 1.35445 3.32401 + -1 2 3 2 1.35445 3.32399 + 3 4 1 2 1.35445 3.32400 + 4 1 3 2 1.35445 3.32400 + 2 -1 3 2 1.35445 3.32401 + 4 3 1 2 1.35445 3.32401 + 3 -1 2 2 1.35445 3.32402 + -1 3 2 2 1.35445 3.32401 + 4 3 4 2 1.30635 9.95034 + 3 4 4 2 1.30635 9.95055 + 4 0 1 2 1.30635 9.95038 + 1 4 0 2 1.30635 9.95051 + 1 0 4 2 1.30635 9.95050 + 0 1 4 2 1.30635 9.95050 + 4 1 0 2 1.30635 9.95069 + 0 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0.25022 0.02928 + 22 15 5 2 0.25022 2.83376 + 22 3 5 2 0.25022 3.79448 + 23 13 6 2 0.25022 0.02928 + 17 19 22 2 0.25022 3.79471 + 7 -6 17 2 0.25022 0.02927 + 17 -2 15 2 0.25022 0.00000 + 5 22 15 2 0.25022 2.83339 + 17 22 19 2 0.25022 3.79499 + 22 5 3 2 0.25022 3.79437 + 23 10 17 2 0.25022 0.02931 + 15 5 22 2 0.25022 2.83383 + 15 22 5 2 0.25022 2.83401 + -15 -17 2 2 0.25022 0.00000 + -17 -15 2 2 0.25022 0.00000 diff --git a/mcstas-comps/data/Fe3O4_mp-19306_conventional_standard.cif b/mcstas-comps/data/Fe3O4_mp-19306_conventional_standard.cif new file mode 100644 index 0000000000..ffa3898ae9 --- /dev/null +++ b/mcstas-comps/data/Fe3O4_mp-19306_conventional_standard.cif @@ -0,0 +1,82 @@ +# generated using pymatgen +data_Fe3O4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.56628084 +_cell_length_b 8.56628084 +_cell_length_c 8.56628084 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Fe3O4 +_chemical_formula_sum 'Fe24 O32' +_cell_volume 628.60368941 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Fe Fe1 1 0.625000 0.375000 0.375000 1 + Fe Fe2 1 0.375000 0.375000 0.625000 1 + Fe Fe3 1 0.125000 0.125000 0.625000 1 + Fe Fe4 1 0.875000 0.125000 0.375000 1 + Fe Fe5 1 0.750000 0.250000 0.750000 1 + Fe Fe6 1 0.500000 0.500000 0.000000 1 + Fe Fe7 1 0.625000 0.875000 0.875000 1 + Fe Fe8 1 0.375000 0.875000 0.125000 1 + Fe Fe9 1 0.125000 0.625000 0.125000 1 + Fe Fe10 1 0.875000 0.625000 0.875000 1 + Fe Fe11 1 0.750000 0.750000 0.250000 1 + Fe Fe12 1 0.500000 0.000000 0.500000 1 + Fe Fe13 1 0.125000 0.375000 0.875000 1 + Fe Fe14 1 0.875000 0.375000 0.125000 1 + Fe Fe15 1 0.625000 0.125000 0.125000 1 + Fe Fe16 1 0.375000 0.125000 0.875000 1 + Fe Fe17 1 0.250000 0.250000 0.250000 1 + Fe Fe18 1 0.000000 0.500000 0.500000 1 + Fe Fe19 1 0.125000 0.875000 0.375000 1 + Fe Fe20 1 0.875000 0.875000 0.625000 1 + Fe Fe21 1 0.625000 0.625000 0.625000 1 + Fe Fe22 1 0.375000 0.625000 0.375000 1 + Fe Fe23 1 0.250000 0.750000 0.750000 1 + Fe Fe24 1 0.000000 0.000000 0.000000 1 + O O25 1 0.619466 0.380534 0.619466 1 + O O26 1 0.869466 0.369466 0.369466 1 + O O27 1 0.869466 0.130534 0.130534 1 + O O28 1 0.630534 0.130534 0.369466 1 + O O29 1 0.380534 0.619466 0.619466 1 + O O30 1 0.619466 0.619466 0.380534 1 + O O31 1 0.630534 0.369466 0.130534 1 + O O32 1 0.380534 0.380534 0.380534 1 + O O33 1 0.619466 0.880534 0.119466 1 + O O34 1 0.869466 0.869466 0.869466 1 + O O35 1 0.869466 0.630534 0.630534 1 + O O36 1 0.630534 0.630534 0.869466 1 + O O37 1 0.380534 0.119466 0.119466 1 + O O38 1 0.619466 0.119466 0.880534 1 + O O39 1 0.630534 0.869466 0.630534 1 + O O40 1 0.380534 0.880534 0.880534 1 + O O41 1 0.119466 0.380534 0.119466 1 + O O42 1 0.369466 0.369466 0.869466 1 + O O43 1 0.369466 0.130534 0.630534 1 + O O44 1 0.130534 0.130534 0.869466 1 + O O45 1 0.880534 0.619466 0.119466 1 + O O46 1 0.119466 0.619466 0.880534 1 + O O47 1 0.130534 0.369466 0.630534 1 + O O48 1 0.880534 0.380534 0.880534 1 + O O49 1 0.119466 0.880534 0.619466 1 + O O50 1 0.369466 0.869466 0.369466 1 + O O51 1 0.369466 0.630534 0.130534 1 + O O52 1 0.130534 0.630534 0.369466 1 + O O53 1 0.880534 0.119466 0.619466 1 + O O54 1 0.119466 0.119466 0.380534 1 + O O55 1 0.130534 0.869466 0.130534 1 + O O56 1 0.880534 0.880534 0.380534 1 diff --git a/mcstas-comps/data/FeOOH.cif b/mcstas-comps/data/FeOOH.cif new file mode 100644 index 0000000000..28f17ca7bc --- /dev/null +++ b/mcstas-comps/data/FeOOH.cif @@ -0,0 +1,50 @@ +data_global +_chemical_name_mineral 'Goethite' +loop_ +_publ_author_name +'Gualtieri A' +'Venturelli P' +_journal_name_full 'American Mineralogist' +_journal_volume 84 +_journal_year 1999 +_journal_page_first 895 +_journal_page_last 904 +_publ_section_title +; + In situ study of the goethite-hematite phase transformation by real time + synchrotron powder diffraction + Sample at T = 156 C +; +_database_code_amcsd 0002227 +_chemical_formula_sum 'Fe H O2' +_chemical_formula_sum '' +_cell_length_a 9.9189 +_cell_length_b 3.0148 +_cell_length_c 4.5835 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 137.063 +_exptl_crystal_density_diffrn 4.306 +_symmetry_space_group_name_H-M 'P n m a' +loop_ +_space_group_symop_operation_xyz + 'x,y,z' + 'x,1/2-y,z' + '-x,1/2+y,-z' + '1/2-x,1/2+y,1/2+z' + '1/2+x,1/2-y,1/2-z' + '1/2+x,y,1/2-z' + '1/2-x,-y,1/2+z' + '-x,-y,-z' +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +Fe 0.14590 0.25000 -0.04890 0.04800 +H -0.10500 0.25000 -0.41100 0.06000 +O1 -0.19940 0.25000 0.28600 0.05000 +O2 -0.04990 0.25000 -0.20900 0.05000 + diff --git a/mcstas-comps/data/FeOOH.laz b/mcstas-comps/data/FeOOH.laz new file mode 100644 index 0000000000..61e13bfac8 --- /dev/null +++ b/mcstas-comps/data/FeOOH.laz @@ -0,0 +1,4909 @@ +# TITLE Fe4 H4 O4 O4 [Orthorhombic, Centric (-1 at origin)] +# a b c alpha beta gamma +# CELL 9.91890 3.01480 4.58350 90.00000 90.00000 90.00000 +# SPCGRP P n m a [Number 62] +# X Y Z B Occ Spin Charge +# Atom Fe 0.14590 0.25000 -0.04890 3.78993 0.50000 0.00000 0.00000 +# Atom H -0.10500 0.25000 -0.41100 4.73741 0.50000 0.00000 0.00000 +# Atom O1 -0.19940 0.25000 0.28600 3.94784 0.50000 0.00000 0.00000 +# Atom O2 -0.04990 0.25000 -0.20900 3.94784 0.50000 0.00000 0.00000 +# COMMAND cif2hkl FeOOH.cif --output FeOOH.laz +# CIF2HKL (c) ILL 2012 E. Farhi based on CrysFML +# DATE 02/10/2018 at 14:58:08 +# +# Physical parameters: +# sigma_coh 85.76912 coherent scattering cross section in [barn] +# sigma_inc 322.63895 incoherent scattering cross section in [barn] +# sigma_abs 11.57192 absorption scattering cross section in [barn] +# density 2.59302 in [g/cm^3] +# weight 355.40680 in [g/mol] +# Vc 137.06268 volume of unit cell in [A^3] +# lattice_a 9.91890 lattice parameter a in [Angs] +# lattice_b 3.01480 lattice parameter b in [Angs] +# lattice_c 4.58350 lattice parameter c in [Angs] +# lattice_aa 90.00000 lattice angle alpha in [deg] +# lattice_bb 90.00000 lattice angle beta in [deg] +# lattice_cc 90.00000 lattice angle gamma in [deg] +# STRUCTURE FACTORS(NEUTRONS) +# +# Format parameters: Crystallographica format +# column_h 1 +# column_k 2 +# column_l 3 +# column_j 4 multiplicity 'j' +# column_d 5 d-spacing 'd' in [Angs] +# column_F2 6 norm of scattering factor |F|^2 in [barn] +# +# List 4871 reflections for lambda > 0.5000 [Angs], decreasing d-spacing. +# H K L Mult dspc |Fc|^2 + 2 0 0 2 4.95945 1.65684 + 1 0 1 4 4.16075 11.48239 + 2 0 1 4 3.36609 2.99910 + 3 0 1 4 2.68146 7.14156 + 2 1 0 4 2.57616 4.05931 + 0 1 1 4 2.51878 0.09694 + 4 0 0 2 2.47973 0.27483 + 1 1 1 8 2.44130 4.27063 + 0 0 2 2 2.29175 1.81425 + 2 1 1 8 2.24575 6.70311 + 1 0 2 4 2.23292 0.09001 + 4 0 1 4 2.18100 13.40788 + 2 0 2 4 2.08037 0.53695 + 3 1 1 8 2.00361 0.15196 + 4 1 0 4 1.91513 0.87016 + 3 0 2 4 1.88352 0.25266 + 5 0 1 4 1.82058 2.58810 + 1 1 2 8 1.79436 7.60583 + 4 1 1 8 1.76708 0.05323 + 2 1 2 8 1.71227 18.60728 + 4 0 2 4 1.68305 5.82467 + 6 0 0 2 1.65315 6.75347 + 3 1 2 8 1.59740 3.34815 + 5 1 1 8 1.55846 7.27707 + 6 0 1 4 1.55509 0.81170 + 1 0 3 4 1.51002 0.01904 + 0 2 0 2 1.50740 21.25100 + 5 0 2 4 1.49990 4.07772 + 4 1 2 8 1.46956 0.74748 + 2 0 3 4 1.46012 6.91382 + 6 1 0 4 1.44953 25.70816 + 2 2 0 4 1.44225 0.68113 + 1 2 1 8 1.41726 4.69963 + 3 0 3 4 1.38692 6.44852 + 6 1 1 8 1.38206 0.00478 + 2 2 1 8 1.37575 1.20094 + 0 1 3 4 1.36282 1.22636 + 7 0 1 4 1.35377 4.43580 + 1 1 3 8 1.35014 0.37792 + 5 1 2 8 1.34288 0.07049 + 6 0 2 4 1.34073 2.19594 + 2 1 3 8 1.31411 4.92271 + 3 2 1 8 1.31401 3.03099 + 4 0 3 4 1.30076 1.79041 + 4 2 0 4 1.28808 0.18457 + 3 1 3 8 1.25998 2.90764 + 0 2 2 4 1.25939 0.66423 + 1 2 2 8 1.24936 0.02046 + 4 2 1 8 1.24004 5.72644 + 8 0 0 2 1.23986 1.82344 + 7 1 1 8 1.23497 0.56786 + 6 1 2 8 1.22505 0.41233 + 2 2 2 8 1.22065 0.22586 + 5 0 3 4 1.21045 0.43113 + 7 0 2 4 1.20522 0.00157 + 8 0 1 4 1.19685 1.18296 + 4 1 3 8 1.19433 0.58582 + 3 2 2 8 1.17690 0.07327 + 5 2 1 8 1.16107 0.99741 + 8 1 0 4 1.14668 1.10471 + 0 0 4 2 1.14587 4.97350 + 1 0 4 4 1.13830 4.69766 + 5 1 3 8 1.12329 0.10580 + 4 2 2 8 1.12287 2.57659 + 6 0 3 4 1.12203 2.19047 + 7 1 2 8 1.11911 0.08679 + 2 0 4 4 1.11646 0.02239 + 6 2 0 4 1.11386 2.78522 + 8 1 1 8 1.11240 0.01640 + 8 0 2 4 1.09050 4.10066 + 3 0 4 4 1.08270 0.20288 + 6 2 1 8 1.08236 0.32560 + 9 0 1 4 1.07156 0.23331 + 1 2 3 8 1.06682 0.01078 + 1 1 4 8 1.06492 0.05508 + 5 2 2 8 1.06323 1.77074 + 6 1 3 8 1.05156 2.91550 + 2 2 3 8 1.04878 2.82125 + 2 1 4 8 1.04698 0.17574 + 4 0 4 4 1.04019 0.16694 + 7 0 3 4 1.03894 0.74399 + 8 1 2 8 1.02548 0.84135 + 3 2 3 8 1.02064 2.75964 + 3 1 4 8 1.01898 1.81991 + 9 1 1 8 1.00968 1.40626 + 7 2 1 8 1.00721 1.93668 + 6 2 2 8 1.00180 0.92540 + 9 0 2 4 0.99322 1.28334 + 5 0 4 4 0.99224 0.33183 + 10 0 0 2 0.99189 3.32227 + 2 3 0 4 0.98492 0.65780 + 4 2 3 8 0.98480 0.70170 + 4 1 4 8 0.98330 0.08083 + 7 1 3 8 0.98225 0.04909 + 0 3 1 4 0.98162 0.03582 + 1 3 1 8 0.97684 0.89435 + 10 0 1 4 0.96945 0.01989 + 2 3 1 8 0.96294 1.19438 + 8 0 3 4 0.96274 1.63886 + 8 2 0 4 0.95756 0.71081 + 5 2 3 8 0.94382 0.17619 + 9 1 2 8 0.94335 0.04899 + 5 1 4 8 0.94251 1.13731 + 10 1 0 4 0.94221 0.22747 + 6 0 4 4 0.94176 0.03171 + 7 2 2 8 0.94133 0.00313 + 3 3 1 8 0.94102 0.00800 + 8 2 1 8 0.93733 0.46627 + 4 3 0 4 0.93136 0.20064 + 10 1 1 8 0.92291 3.86268 + 8 1 3 8 0.91711 0.05896 + 1 3 2 8 0.91640 1.25965 + 1 0 5 4 0.91281 0.04198 + 4 3 1 8 0.91271 0.01945 + 0 2 4 4 0.91223 2.04835 + 10 0 2 4 0.91029 1.25655 + 1 2 4 8 0.90840 2.05867 + 2 3 2 8 0.90489 3.28797 + 2 0 5 4 0.90143 1.72255 + 6 2 3 8 0.90006 0.89708 + 6 1 4 8 0.89892 0.73171 + 2 2 4 8 0.89718 0.01070 + 9 0 3 4 0.89382 0.06804 + 7 0 4 4 0.89100 1.42563 + 3 3 2 8 0.88663 0.58634 + 11 0 1 4 0.88476 0.81579 + 8 2 2 8 0.88354 1.75932 + 3 0 5 4 0.88338 0.88565 + 5 3 1 8 0.87980 1.38217 + 3 2 4 8 0.87937 0.10226 + 0 1 5 4 0.87705 0.80855 + 1 1 5 8 0.87364 0.32663 + 9 2 1 8 0.87337 0.11743 + 10 1 2 8 0.87143 0.06272 + 2 1 5 8 0.86365 0.00253 + 4 3 2 8 0.86283 0.15184 + 4 0 5 4 0.85983 0.78708 + 6 3 0 4 0.85872 4.45485 + 9 1 3 8 0.85695 1.13915 + 4 2 4 8 0.85614 0.06513 + 7 2 3 8 0.85544 0.32384 + 7 1 4 8 0.85446 2.61723 + 11 1 1 8 0.84896 0.39162 + 3 1 5 8 0.84773 0.25200 + 6 3 1 8 0.84403 0.00170 + 8 0 4 4 0.84152 0.07547 + 0 3 3 4 0.83959 0.29588 + 11 0 2 4 0.83910 0.49477 + 1 3 3 8 0.83660 0.07315 + 5 3 2 8 0.83487 0.00459 + 5 0 5 4 0.83215 0.06564 + 10 0 3 4 0.83194 0.08824 + 9 2 2 8 0.82937 0.54033 + 5 2 4 8 0.82880 0.15318 + 10 2 0 4 0.82860 1.37682 + 2 3 3 8 0.82782 0.85558 + 4 1 5 8 0.82686 0.57776 + 12 0 0 2 0.82657 0.72568 + 10 2 1 8 0.81538 0.00789 + 3 3 3 8 0.81377 0.51522 + 12 0 1 4 0.81345 0.22135 + 8 2 3 8 0.81137 0.73733 + 8 1 4 8 0.81054 0.16890 + 11 1 2 8 0.80838 0.19665 + 7 3 1 8 0.80691 0.07902 + 6 3 2 8 0.80412 0.07111 + 5 1 5 8 0.80215 0.30690 + 10 1 3 8 0.80197 0.02082 + 6 0 5 4 0.80169 0.36060 + 6 2 4 8 0.79870 0.01634 + 12 1 0 4 0.79716 0.40988 + 4 3 3 8 0.79525 0.14362 + 9 0 4 4 0.79433 0.30989 + 12 1 1 8 0.78537 0.00001 + 1 2 5 8 0.78081 0.02174 + 8 3 0 4 0.78070 0.24890 + 10 2 2 8 0.77923 0.53116 + 12 0 2 4 0.77755 0.42129 + 11 0 3 4 0.77656 0.00013 + 6 1 5 8 0.77477 0.24938 + 2 2 5 8 0.77365 0.73412 + 5 3 3 8 0.77320 0.02300 + 7 3 2 8 0.77183 0.02014 + 7 0 5 4 0.76968 0.01273 + 8 3 1 8 0.76961 0.00470 + 9 2 3 8 0.76882 0.02813 + 9 1 4 8 0.76811 0.01757 + 7 2 4 8 0.76702 0.57878 + 0 0 6 2 0.76392 0.01213 + 11 2 1 8 0.76303 0.36372 + 3 2 5 8 0.76215 0.36303 + 1 0 6 4 0.76166 0.00432 + 2 0 6 4 0.75501 0.02477 + 0 4 0 2 0.75370 1.80653 + 1 3 4 8 0.75336 0.00819 + 12 1 2 8 0.75291 0.22799 + 13 0 1 4 0.75264 0.20252 + 11 1 3 8 0.75201 0.32466 + 10 0 4 4 0.74995 0.00623 + 6 3 3 8 0.74858 0.49898 + 2 3 4 8 0.74692 0.02187 + 4 2 5 8 0.74687 0.34016 + 7 1 5 8 0.74576 0.06415 + 2 4 0 4 0.74514 0.04847 + 3 0 6 4 0.74431 0.03640 + 1 4 1 8 0.74163 0.32978 + 8 3 2 8 0.73900 0.17049 + 1 1 6 8 0.73846 0.70315 + 8 0 5 4 0.73711 0.13836 + 3 3 4 8 0.73655 0.33124 + 2 4 1 8 0.73549 0.07944 + 8 2 4 8 0.73478 0.03279 + 11 2 2 8 0.73316 0.20104 + 9 3 1 8 0.73302 0.25799 + 2 1 6 8 0.73239 0.07389 + 13 1 1 8 0.73022 0.19504 + 4 0 6 4 0.73006 0.00024 + 5 2 5 8 0.72851 0.03223 + 10 2 3 8 0.72837 0.03615 + 10 1 4 8 0.72777 0.00094 + 12 0 3 4 0.72700 0.44504 + 3 4 1 8 0.72558 0.23540 + 12 2 0 4 0.72476 0.30535 + 13 0 2 4 0.72393 0.00940 + 4 3 4 8 0.72274 0.01301 + 3 1 6 8 0.72261 0.36977 + 7 3 3 8 0.72232 0.00956 + 4 4 0 4 0.72113 0.03371 + 8 1 5 8 0.71602 0.09727 + 0 4 2 4 0.71597 0.03148 + 12 2 1 8 0.71587 0.08673 + 1 4 2 8 0.71412 0.00000 + 5 0 6 4 0.71289 0.79394 + 4 4 1 8 0.71236 0.44317 + 4 1 6 8 0.70955 0.00227 + 2 4 2 8 0.70863 0.01709 + 11 0 4 4 0.70862 0.07136 + 14 0 0 2 0.70849 0.45118 + 6 2 5 8 0.70782 0.15422 + 12 1 3 8 0.70674 0.00001 + 9 3 2 8 0.70642 0.01429 + 5 3 4 8 0.70606 0.18423 + 10 3 0 4 0.70594 0.03875 + 9 0 5 4 0.70477 0.24922 + 13 1 2 8 0.70392 0.00113 + 9 2 4 8 0.70273 0.13364 + 14 0 1 4 0.70018 0.00245 + 3 4 2 8 0.69976 0.00121 + 10 3 1 8 0.69771 0.66795 + 5 4 1 8 0.69638 0.05869 + 8 3 3 8 0.69520 0.01491 + 5 1 6 8 0.69376 0.06460 + 6 0 6 4 0.69346 0.04180 + 12 2 2 8 0.69103 0.17650 + 11 2 3 8 0.69034 0.00001 + 11 1 4 8 0.68982 0.02923 + 14 1 0 4 0.68970 0.51507 + 4 4 2 8 0.68788 0.21940 + 6 3 4 8 0.68717 0.13939 + 9 1 5 8 0.68627 0.12736 + 6 4 0 4 0.68579 0.19983 + 7 2 5 8 0.68549 0.00524 + 13 0 3 4 0.68261 0.04655 + 14 1 1 8 0.68203 0.00245 + 0 2 6 4 0.68141 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+1,40210 @@ +# TITLE Fe1 Fe1 Fe1 Fe1 Li1 Li1 Li1 Li1 O1 O1 O1 O1 O1 O1 O1 O1 O1 O1 O1 O1 O1 O1 O1 O1 P1 P1 P1 P1 [Triclinic, Acentric] +# a b c alpha beta gamma +# CELL 10.41037 6.06577 4.74480 90.00362 89.99981 89.49821 +# SPCGRP P 1 [Number 1] +# X Y Z B Occ Spin Charge +# Atom Fe-1 0.21884 0.74656 0.47493 1.00000 1.00000 0.00000 0.00000 +# Atom Fe-2 0.28116 0.25346 0.97492 1.00000 1.00000 0.00000 0.00000 +# Atom Fe-3 0.71884 0.74654 0.02503 1.00000 1.00000 0.00000 0.00000 +# Atom Fe-4 0.78116 0.25347 0.52507 1.00000 1.00000 0.00000 0.00000 +# Atom Li-5 -0.00001 0.00001 -0.00001 1.00000 1.00000 0.00000 0.00000 +# Atom Li-6 0.00001 0.50000 0.00001 1.00000 1.00000 0.00000 0.00000 +# Atom Li-7 0.50000 0.00001 0.50001 1.00000 1.00000 0.00000 0.00000 +# Atom Li-8 0.50000 0.50000 0.49998 1.00000 1.00000 0.00000 0.00000 +# Atom O-9 0.04317 0.74888 0.70844 1.00000 1.00000 0.00000 0.00000 +# Atom O-10 0.09622 0.24957 0.74149 1.00000 1.00000 0.00000 0.00000 +# Atom O-11 0.16580 0.04406 0.28654 1.00000 1.00000 0.00000 0.00000 +# Atom O-12 0.16562 0.45140 0.28373 1.00000 1.00000 0.00000 0.00000 +# Atom O-13 0.33438 0.54860 0.78371 1.00000 1.00000 0.00000 0.00000 +# Atom O-14 0.33419 0.95594 0.78655 1.00000 1.00000 0.00000 0.00000 +# Atom O-15 0.40378 0.75045 0.24148 1.00000 1.00000 0.00000 0.00000 +# Atom O-16 0.45682 0.25110 0.20843 1.00000 1.00000 0.00000 0.00000 +# Atom O-17 0.54316 0.74890 0.79155 1.00000 1.00000 0.00000 0.00000 +# Atom O-18 0.59622 0.24954 0.75851 1.00000 1.00000 0.00000 0.00000 +# Atom O-19 0.66577 0.04398 0.21342 1.00000 1.00000 0.00000 0.00000 +# Atom O-20 0.66564 0.45133 0.21633 1.00000 1.00000 0.00000 0.00000 +# Atom O-21 0.83436 0.54867 0.71634 1.00000 1.00000 0.00000 0.00000 +# Atom O-22 0.83423 0.95601 0.71342 1.00000 1.00000 0.00000 0.00000 +# Atom O-23 0.90378 0.75042 0.25851 1.00000 1.00000 0.00000 0.00000 +# Atom O-24 0.95684 0.25111 0.29158 1.00000 1.00000 0.00000 0.00000 +# Atom P-25 0.09444 0.24831 0.41795 1.00000 1.00000 0.00000 0.00000 +# Atom P-26 0.40556 0.75170 0.91793 1.00000 1.00000 0.00000 0.00000 +# Atom P-27 0.59443 0.24826 0.08206 1.00000 1.00000 0.00000 0.00000 +# Atom P-28 0.90557 0.75172 0.58207 1.00000 1.00000 0.00000 0.00000 +# COMMAND cif2hkl LiFePO4.cif --output LiFePO4.lau +# CIF2HKL (c) ILL 2012 E. Farhi based on CrysFML +# DATE 01/12/2017 at 11:14:40 +# +# Physical parameters: +# sigma_coh 127.63851 coherent scattering cross section in [barn] +# sigma_inc 5.31290 incoherent scattering cross section in [barn] +# sigma_abs 292.93091 absorption scattering cross section in [barn] +# density 2.10618 in [g/cm^3] +# weight 631.02924 in [g/mol] +# Vc 299.60797 volume of unit cell in [A^3] +# lattice_a 10.41037 lattice parameter a in [Angs] +# lattice_b 6.06577 lattice parameter b in [Angs] +# lattice_c 4.74480 lattice parameter c in [Angs] +# lattice_aa 90.00362 lattice angle alpha in [deg] +# lattice_bb 89.99981 lattice angle beta in [deg] +# lattice_cc 89.49821 lattice angle gamma in [deg] +# STRUCTURE FACTORS(NEUTRONS) +# +# Format parameters: Crystallographica format +# column_h 1 +# column_k 2 +# column_l 3 +# column_j 4 multiplicity 'j' +# column_d 5 d-spacing 'd' in [Angs] +# column_F2 6 norm of scattering factor |F|^2 in [barn] +# +# List 40148 reflections for lambda > 0.5000 [Angs], decreasing d-spacing. +# H K L Mult dspc |Fc|^2 + 1 0 0 2 10.40997 0.00000 + 0 1 0 2 6.06554 0.00251 + 1 1 0 2 5.26088 0.00000 + 1 -1 0 2 5.22095 0.00000 + 2 0 0 2 5.20499 8.53374 + 0 0 1 2 4.74480 0.00000 + 1 0 1 2 4.31748 16.84306 + -1 0 1 2 4.31747 16.84016 + 2 1 0 2 3.96721 6.22662 + 2 -1 0 2 3.93302 6.81921 + 0 -1 1 2 3.73731 2.60690 + 0 1 1 2 3.73708 2.60603 + -1 -1 1 2 3.52354 6.09762 + 1 1 1 2 3.52336 6.09832 + 1 -1 1 2 3.51148 5.92355 + -1 1 1 2 3.51128 5.92507 + 2 0 1 2 3.50651 3.07130 + -2 0 1 2 3.50650 3.07059 + 3 0 0 2 3.46999 0.00000 + -2 -1 1 2 3.04358 1.87007 + 2 1 1 2 3.04347 1.86981 + 0 2 0 2 3.03277 51.22122 + 2 -1 1 2 3.02807 1.79583 + -2 1 1 2 3.02794 1.79538 + 3 1 0 2 3.02338 0.00000 + 3 -1 0 2 3.00064 0.00000 + 1 2 0 2 2.91859 0.00000 + 1 -2 0 2 2.90490 0.00000 + 3 0 1 2 2.80090 5.02390 + -3 0 1 2 2.80089 5.02403 + 2 2 0 2 2.63044 7.17820 + 2 -2 0 2 2.61048 6.83294 + 4 0 0 2 2.60249 6.42556 + 0 -2 1 2 2.55544 0.01144 + 0 2 1 2 2.55529 0.01146 + -3 -1 1 2 2.54978 19.16126 + 3 1 1 2 2.54971 19.15322 + 3 -1 1 2 2.53610 19.05290 + -3 1 1 2 2.53602 19.04938 + -1 -2 1 2 2.48601 3.24967 + 1 2 1 2 2.48588 3.25045 + 1 -2 1 2 2.47753 2.11485 + -1 2 1 2 2.47740 2.11277 + 4 1 0 2 2.39927 5.85627 + 4 -1 0 2 2.38409 5.05514 + 0 0 2 2 2.37240 19.59789 + 1 0 2 2 2.31309 10.48662 + -1 0 2 2 2.31309 10.48599 + -2 -2 1 2 2.30061 27.18460 + 2 2 1 2 2.30051 27.18717 + 3 2 0 2 2.29350 0.00000 + 2 -2 1 2 2.28723 27.01251 + -2 2 1 2 2.28712 27.01778 + 4 0 1 2 2.28180 45.78583 + -4 0 1 2 2.28179 45.78671 + 3 -2 0 2 2.27368 0.00000 + 0 -1 2 2 2.20946 0.00161 + 0 1 2 2 2.20937 0.00163 + -1 -1 2 2 2.16272 5.56220 + 1 1 2 2 2.16263 5.56330 + 1 -1 2 2 2.15992 5.05740 + -1 1 2 2 2.15983 5.05947 + 2 0 2 2 2.15874 15.63433 + -2 0 2 2 2.15873 15.63659 + -4 -1 1 2 2.14112 0.84894 + 4 1 1 2 2.14108 0.84959 + 4 -1 1 2 2.13032 0.80306 + -4 1 1 2 2.13027 0.80316 + 5 0 0 2 2.08199 0.00000 + -3 -2 1 2 2.06495 3.76853 + 3 2 1 2 2.06488 3.76765 + 3 -2 1 2 2.05046 3.12400 + -3 2 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0.25010 0.00222 + -16 -20 8 2 0.25009 0.00073 + 17 19 9 2 0.25009 0.00073 + -14 -19 10 2 0.25009 0.00130 + 7 10 17 2 0.25009 0.00079 + -14 -22 5 2 0.25009 0.00267 + 8 -17 13 2 0.25008 0.00246 + 16 20 8 2 0.25008 0.00073 + 14 22 5 2 0.25008 0.00267 + 14 19 10 2 0.25008 0.00129 + -19 -10 15 2 0.25008 0.00158 + -8 17 13 2 0.25007 0.00247 + 19 10 15 2 0.25007 0.00158 + 41 -4 0 2 0.25006 0.00000 + 1 -23 6 2 0.25006 0.00165 + -6 -24 1 2 0.25006 0.00156 + 6 24 1 2 0.25006 0.00156 + 22 -19 6 2 0.25005 0.00011 + 36 -12 0 2 0.25005 0.02169 + -14 -17 12 2 0.25005 0.01315 + -2 -13 16 2 0.25005 0.01019 + -1 23 6 2 0.25005 0.00167 + -25 -12 12 2 0.25005 0.00396 + -22 19 6 2 0.25005 0.00011 + 9 -18 12 2 0.25004 0.00000 + 14 17 12 2 0.25004 0.01315 + -20 -18 9 2 0.25004 0.01088 + 25 12 12 2 0.25004 0.00395 + -7 -21 9 2 0.25004 0.00289 + 2 13 16 2 0.25004 0.01020 + -9 18 12 2 0.25003 0.00000 + 20 18 9 2 0.25003 0.01086 + 7 21 9 2 0.25002 0.00287 + -19 -7 16 2 0.25002 0.00004 + 0 -22 8 2 0.25002 0.00212 + -41 -2 3 2 0.25002 0.00238 + 41 2 3 2 0.25002 0.00238 + 19 7 16 2 0.25002 0.00004 + 0 22 8 2 0.25001 0.00212 + 17 -18 10 2 0.25001 0.00063 + -21 -11 14 2 0.25000 0.00109 diff --git a/mcstas-comps/data/alpha_Fe.laz b/mcstas-comps/data/alpha_Fe.laz new file mode 100644 index 0000000000..8c9e129c6c --- /dev/null +++ b/mcstas-comps/data/alpha_Fe.laz @@ -0,0 +1,135 @@ +# TITLE Fe2 [Cubic, Centric (-1 at origin)] +# a b c alpha beta gamma +# CELL 2.86650 2.86650 2.86650 90.00000 90.00000 90.00000 +# SPCGRP I m 3 m [Number 229] +# X Y Z B Occ Spin Charge +# Atom Fe 0.00000 0.00000 0.00000 0.00000 0.02083 0.00000 0.00000 +# COMMAND cif2hkl alpha_Fe.cif --output alpha_Fe.lau +# CIF2HKL (c) ILL 2012 E. Farhi based on CrysFML +# DATE 18/06/2018 at 15:27:48 +# +# Physical parameters: +# sigma_coh 22.44417 coherent scattering cross section in [barn] +# sigma_inc 0.80000 incoherent scattering cross section in [barn] +# sigma_abs 5.12000 absorption scattering cross section in [barn] +# density 4.74197 in [g/cm^3] +# weight 111.69000 in [g/mol] +# Vc 23.55352 volume of unit cell in [A^3] +# lattice_a 2.86650 lattice parameter a in [Angs] +# lattice_b 2.86650 lattice parameter b in [Angs] +# lattice_c 2.86650 lattice parameter c in [Angs] +# lattice_aa 90.00000 lattice angle alpha in [deg] +# lattice_bb 90.00000 lattice angle beta in [deg] +# lattice_cc 90.00000 lattice angle gamma in [deg] +# STRUCTURE FACTORS(NEUTRONS) +# +# Format parameters: Crystallographica format +# column_h 1 +# column_k 2 +# column_l 3 +# column_j 4 multiplicity 'j' +# column_d 5 d-spacing 'd' in [Angs] +# column_F2 6 norm of scattering factor |F|^2 in [barn] +# +# List 100 reflections for lambda > 0.5000 [Angs], decreasing d-spacing. +# H K L Mult dspc |Fc|^2 + 1 1 0 12 2.02692 3.57210 + 2 0 0 6 1.43325 3.57210 + 2 1 1 24 1.17024 3.57210 + 2 2 0 12 1.01346 3.57210 + 3 1 0 24 0.90647 3.57210 + 2 2 2 8 0.82749 3.57210 + 3 2 1 48 0.76610 3.57210 + 4 0 0 6 0.71662 3.57210 + 4 1 1 24 0.67564 3.57210 + 3 3 0 12 0.67564 3.57210 + 4 2 0 24 0.64097 3.57210 + 3 3 2 24 0.61114 3.57210 + 4 2 2 24 0.58512 3.57210 + 5 1 0 24 0.56217 3.57210 + 4 3 1 48 0.56217 3.57210 + 5 2 1 48 0.52335 3.57210 + 4 4 0 12 0.50673 3.57210 + 4 3 3 24 0.49160 3.57210 + 5 3 0 24 0.49160 3.57210 + 6 0 0 6 0.47775 3.57210 + 4 4 2 24 0.47775 3.57210 + 5 3 2 48 0.46501 3.57210 + 6 1 1 24 0.46501 3.57210 + 6 2 0 24 0.45323 3.57210 + 5 4 1 48 0.44231 3.57210 + 6 2 2 24 0.43214 3.57210 + 6 3 1 48 0.42264 3.57210 + 4 4 4 8 0.41374 3.57210 + 7 1 0 24 0.40538 3.57210 + 5 5 0 12 0.40538 3.57210 + 5 4 3 48 0.40538 3.57210 + 6 4 0 24 0.39751 3.57210 + 5 5 2 24 0.39008 3.57210 + 7 2 1 48 0.39008 3.57210 + 6 3 3 24 0.39008 3.57210 + 6 4 2 48 0.38305 3.57210 + 7 3 0 24 0.37639 3.57210 + 6 5 1 48 0.36405 3.57210 + 7 3 2 48 0.36405 3.57210 + 8 0 0 6 0.35831 3.57210 + 7 4 1 48 0.35284 3.57210 + 5 5 4 24 0.35284 3.57210 + 8 1 1 24 0.35284 3.57210 + 8 2 0 24 0.34761 3.57210 + 6 4 4 24 0.34761 3.57210 + 6 5 3 48 0.34261 3.57210 + 8 2 2 24 0.33782 3.57210 + 6 6 0 12 0.33782 3.57210 + 8 3 1 48 0.33322 3.57210 + 7 5 0 24 0.33322 3.57210 + 7 4 3 48 0.33322 3.57210 + 6 6 2 24 0.32881 3.57210 + 7 5 2 48 0.32457 3.57210 + 8 4 0 24 0.32048 3.57210 + 9 1 0 24 0.31655 3.57210 + 8 3 3 24 0.31655 3.57210 + 8 4 2 48 0.31276 3.57210 + 6 5 5 24 0.30910 3.57210 + 9 2 1 48 0.30910 3.57210 + 7 6 1 48 0.30910 3.57210 + 6 6 4 24 0.30557 3.57210 + 7 5 4 48 0.30216 3.57210 + 8 5 1 48 0.30216 3.57210 + 9 3 0 24 0.30216 3.57210 + 9 3 2 48 0.29566 3.57210 + 7 6 3 48 0.29566 3.57210 + 8 4 4 24 0.29256 3.57210 + 9 4 1 48 0.28956 3.57210 + 8 5 3 48 0.28956 3.57210 + 7 7 0 12 0.28956 3.57210 + 8 6 0 24 0.28665 3.57210 + 10 0 0 6 0.28665 3.57210 + 7 7 2 24 0.28383 3.57210 + 10 1 1 24 0.28383 3.57210 + 10 2 0 24 0.28108 3.57210 + 8 6 2 48 0.28108 3.57210 + 9 4 3 48 0.27842 3.57210 + 9 5 0 24 0.27842 3.57210 + 10 2 2 24 0.27583 3.57210 + 6 6 6 8 0.27583 3.57210 + 10 3 1 48 0.27331 3.57210 + 7 6 5 48 0.27331 3.57210 + 9 5 2 48 0.27331 3.57210 + 8 5 5 24 0.26847 3.57210 + 8 7 1 48 0.26847 3.57210 + 7 7 4 24 0.26847 3.57210 + 8 6 4 48 0.26615 3.57210 + 10 4 0 24 0.26615 3.57210 + 9 6 1 48 0.26388 3.57210 + 10 3 3 24 0.26388 3.57210 + 10 4 2 48 0.26167 3.57210 + 11 1 0 24 0.25952 3.57210 + 8 7 3 48 0.25952 3.57210 + 9 5 4 48 0.25952 3.57210 + 9 6 3 48 0.25537 3.57210 + 10 5 1 48 0.25537 3.57210 + 11 2 1 48 0.25537 3.57210 + 8 8 0 12 0.25337 3.57210 + 9 7 0 24 0.25141 3.57210 + 11 3 0 24 0.25141 3.57210 diff --git a/mcstas-comps/data/cementite_300K.laz b/mcstas-comps/data/cementite_300K.laz new file mode 100644 index 0000000000..53b7dd6b07 --- /dev/null +++ b/mcstas-comps/data/cementite_300K.laz @@ -0,0 +1,5379 @@ +# TITLE Fe8 Fe4 C4 [Orthorhombic, Centric (-1 at origin)] +# a b c alpha beta gamma +# CELL 5.08395 6.75580 4.51728 90.00000 90.00000 90.00000 +# SPCGRP P n m a [Number 62] +# X Y Z B Occ Spin Charge +# Atom Fe1 0.18459 0.05938 0.33402 0.97749 1.00000 0.00000 0.00000 +# Atom Fe2 0.03460 0.25000 0.83775 0.97749 0.50000 0.00000 0.00000 +# Atom C 0.89836 0.25000 0.44669 2.27238 0.50000 0.00000 0.00000 +# COMMAND cif2hkl cementite_300K.cif --output cementite_300K.lau +# CIF2HKL (c) ILL 2012 E. Farhi based on CrysFML +# DATE 18/06/2018 at 15:28:55 +# +# Physical parameters: +# sigma_coh 156.86691 coherent scattering cross section in [barn] +# sigma_inc 4.80398 incoherent scattering cross section in [barn] +# sigma_abs 30.73400 absorption scattering cross section in [barn] +# density 4.62892 in [g/cm^3] +# weight 718.18280 in [g/mol] +# Vc 155.15118 volume of unit cell in [A^3] +# lattice_a 5.08395 lattice parameter a in [Angs] +# lattice_b 6.75580 lattice parameter b in [Angs] +# lattice_c 4.51728 lattice parameter c in [Angs] +# lattice_aa 90.00000 lattice angle alpha in [deg] +# lattice_bb 90.00000 lattice angle beta in [deg] +# lattice_cc 90.00000 lattice angle gamma in [deg] +# STRUCTURE FACTORS(NEUTRONS) +# +# Format parameters: Crystallographica format +# column_h 1 +# column_k 2 +# column_l 3 +# column_j 4 multiplicity 'j' +# column_d 5 d-spacing 'd' in [Angs] +# column_F2 6 norm of scattering factor |F|^2 in [barn] +# +# List 5342 reflections for lambda > 0.5000 [Angs], decreasing d-spacing. +# H K L Mult dspc |Fc|^2 + 0 1 1 4 3.75516 0.00021 + 0 2 0 2 3.37790 0.63307 + 1 0 1 4 3.37685 2.29385 + 1 1 1 8 3.02053 0.34008 + 2 0 0 2 2.54198 0.90283 + 1 2 1 8 2.38816 1.20552 + 2 1 0 4 2.37913 1.33734 + 0 0 2 2 2.25864 10.96061 + 2 0 1 4 2.21531 6.32953 + 2 1 1 8 2.10503 16.60388 + 1 0 2 4 2.06411 30.48533 + 2 2 0 4 2.03111 55.69853 + 0 3 1 4 2.01539 60.92195 + 1 1 2 8 1.97402 26.41112 + 0 2 2 4 1.87758 7.47106 + 1 3 1 8 1.87354 21.17216 + 2 2 1 8 1.85247 27.49002 + 1 2 2 8 1.76130 17.97943 + 0 4 0 2 1.68895 38.33592 + 2 0 2 4 1.68842 1.96239 + 2 3 0 4 1.68562 26.98336 + 2 1 2 8 1.63804 10.09667 + 3 0 1 4 1.58667 28.79827 + 2 3 1 8 1.57925 1.39417 + 3 1 1 8 1.54464 11.30411 + 1 3 2 8 1.52162 3.50713 + 1 4 1 8 1.51055 0.00342 + 2 2 2 8 1.51027 6.71730 + 0 1 3 4 1.46970 2.17899 + 1 0 3 4 1.44377 2.12243 + 3 2 1 8 1.43613 0.09047 + 1 1 3 8 1.41188 4.64298 + 2 4 0 4 1.40675 10.56884 + 3 0 2 4 1.35553 1.58015 + 0 4 2 4 1.35260 0.04833 + 2 3 2 8 1.35089 0.00325 + 2 4 1 8 1.34313 2.15426 + 3 1 2 8 1.32904 0.00164 + 1 2 3 8 1.32759 35.54102 + 1 4 2 8 1.30713 0.11191 + 3 3 1 8 1.29705 3.03692 + 2 0 3 4 1.29553 2.50802 + 0 5 1 4 1.29449 10.50370 + 2 1 3 8 1.27234 0.03652 + 4 0 0 2 1.27099 0.00414 + 3 2 2 8 1.25801 4.16905 + 1 5 1 8 1.25447 2.10652 + 0 3 3 4 1.25172 1.48166 + 4 1 0 4 1.24907 0.81641 + 4 0 1 4 1.22348 63.25221 + 1 3 3 8 1.21542 29.10539 + 2 2 3 8 1.20961 2.60299 + 4 1 1 8 1.20390 5.72906 + 2 4 2 8 1.19408 0.53447 + 2 5 0 4 1.19309 16.78361 + 4 2 0 4 1.18957 0.83123 + 3 3 2 8 1.16136 42.64348 + 3 4 1 8 1.15641 4.41271 + 2 5 1 8 1.15353 33.70923 + 4 2 1 8 1.15035 2.61041 + 1 5 2 8 1.13049 31.89899 + 0 0 4 2 1.12932 21.84740 + 0 6 0 2 1.12597 75.27926 + 3 0 3 4 1.12562 64.66831 + 2 3 3 8 1.12296 0.05213 + 3 1 3 8 1.11031 3.16167 + 4 0 2 4 1.10766 3.13483 + 4 3 0 4 1.10686 48.95980 + 1 0 4 4 1.10245 40.48406 + 1 4 3 8 1.09744 12.41676 + 4 1 2 8 1.09306 0.45756 + 1 1 4 8 1.08806 3.60963 + 4 3 1 8 1.07506 3.16433 + 0 2 4 4 1.07105 0.75621 + 1 6 1 8 1.06815 0.18062 + 3 2 3 8 1.06789 4.42458 + 3 4 2 8 1.05715 0.32909 + 2 5 2 8 1.05495 14.97153 + 4 2 2 8 1.05251 4.33295 + 1 2 4 8 1.04804 4.19059 + 2 0 4 4 1.03205 0.35299 + 2 6 0 4 1.02949 0.41166 + 3 5 1 8 1.02871 10.85026 + 2 4 3 8 1.02794 1.83682 + 2 1 4 8 1.02022 3.63175 + 4 4 0 4 1.01555 0.37716 + 0 6 2 4 1.00769 3.85045 + 3 3 3 8 1.00684 0.54904 + 0 5 3 4 1.00564 1.22370 + 2 6 1 8 1.00375 0.61483 + 4 3 2 8 0.99393 18.28523 + 5 0 1 4 0.99197 0.25328 + 4 4 1 8 0.99082 6.69394 + 1 3 4 8 0.99016 0.43973 + 1 6 2 8 0.98846 8.55575 + 2 2 4 8 0.98701 8.98421 + 1 5 3 8 0.98653 25.00632 + 5 1 1 8 0.98145 3.20300 + 4 0 3 4 0.97125 0.88613 + 4 1 3 8 0.96136 1.36427 + 3 5 2 8 0.95695 7.81740 + 5 2 1 8 0.95178 15.46302 + 0 7 1 4 0.94381 20.20161 + 3 0 4 4 0.93977 1.10664 + 0 4 4 4 0.93879 2.59203 + 2 3 4 8 0.93822 0.85172 + 2 6 2 8 0.93677 0.11082 + 3 4 3 8 0.93666 5.93636 + 2 5 3 8 0.93512 0.00567 + 4 2 3 8 0.93343 0.60048 + 3 1 4 8 0.93080 0.35769 + 1 7 1 8 0.92796 5.87544 + 5 0 2 4 0.92717 0.00018 + 4 4 2 8 0.92623 2.91132 + 4 5 0 4 0.92577 16.09784 + 1 4 4 8 0.92318 2.67106 + 5 1 2 8 0.91856 3.69679 + 3 6 1 8 0.91825 10.73094 + 5 3 1 8 0.90780 0.00276 + 4 5 1 8 0.90692 5.05024 + 3 2 4 8 0.90538 14.13576 + 2 7 0 4 0.90227 4.66687 + 0 1 5 4 0.89548 4.42719 + 5 2 2 8 0.89410 15.19296 + 4 3 3 8 0.89183 1.12148 + 1 0 5 4 0.88952 0.00340 + 1 6 3 8 0.88788 3.54532 + 2 7 1 8 0.88479 0.13700 + 1 1 5 8 0.88191 0.55282 + 2 4 4 8 0.88065 1.55508 + 1 7 2 8 0.87427 4.23456 + 3 3 4 8 0.86728 37.64032 + 3 6 2 8 0.86613 0.05073 + 3 5 3 8 0.86483 7.56666 + 1 2 5 8 0.86019 3.48107 + 5 3 2 8 0.85735 11.51633 + 4 5 2 8 0.85661 1.16771 + 5 4 1 8 0.85535 2.63698 + 1 5 4 8 0.85419 8.67360 + 2 0 5 4 0.85129 12.72438 + 2 6 3 8 0.84985 1.08355 + 6 0 0 2 0.84732 15.80795 + 2 1 5 8 0.84461 14.20095 + 0 8 0 2 0.84448 2.01329 + 4 0 4 4 0.84421 1.10783 + 4 6 0 4 0.84281 0.24162 + 5 0 3 4 0.84266 17.14071 + 4 4 3 8 0.84196 0.53775 + 6 1 0 4 0.84074 20.77664 + 0 3 5 4 0.83849 61.86954 + 2 7 2 8 0.83789 0.17807 + 4 1 4 8 0.83770 0.12952 + 5 1 3 8 0.83618 10.80935 + 6 0 1 4 0.83280 0.87059 + 4 6 1 8 0.82851 22.65866 + 1 3 5 8 0.82732 5.02763 + 6 1 1 8 0.82654 0.17031 + 2 2 5 8 0.82548 5.86477 + 3 7 1 8 0.82456 2.01092 + 6 2 0 4 0.82186 10.28854 + 3 4 4 8 0.82120 4.91781 + 2 5 4 8 0.82017 7.86223 + 1 8 1 8 0.81925 2.31919 + 4 2 4 8 0.81902 1.86773 + 5 2 3 8 0.81760 16.12565 + 5 4 2 8 0.81276 3.73680 + 0 7 3 4 0.81254 0.48700 + 6 2 1 8 0.80859 15.74597 + 1 7 3 8 0.80236 6.76370 + 2 8 0 4 0.80141 37.64671 + 5 5 1 8 0.79961 5.29102 + 0 6 4 4 0.79736 8.51475 + 3 0 5 4 0.79724 9.40228 + 2 3 5 8 0.79629 0.08272 + 3 6 3 8 0.79605 23.44896 + 6 0 2 4 0.79334 8.56485 + 6 3 0 4 0.79304 0.07492 + 3 1 5 8 0.79174 0.60207 + 0 8 2 4 0.79100 4.73069 + 4 3 4 8 0.79049 13.36853 + 4 6 2 8 0.78963 1.76152 + 5 3 3 8 0.78922 0.02060 + 2 8 1 8 0.78909 19.74170 + 4 5 3 8 0.78864 0.79380 + 6 1 2 8 0.78792 1.32537 + 1 6 4 8 0.78773 12.54442 + 1 4 5 8 0.78704 0.89447 + 3 7 2 8 0.78620 13.65947 + 1 8 2 8 0.78159 15.16261 + 6 3 1 8 0.78110 15.25204 + 3 2 5 8 0.77592 0.92970 + 2 7 3 8 0.77396 0.00711 + 6 2 2 8 0.77232 0.24812 + 3 5 4 8 0.77150 3.76033 + 4 7 0 4 0.76863 14.95291 + 5 5 2 8 0.76449 16.62599 + 2 6 4 8 0.76081 0.03638 + 2 4 5 8 0.76018 0.05255 + 4 7 1 8 0.75774 2.16126 + 6 4 0 4 0.75736 0.03620 + 5 0 4 4 0.75564 0.06707 + 2 8 2 8 0.75527 5.83897 + 4 4 4 8 0.75513 1.24192 + 5 4 3 8 0.75402 0.07558 + 0 0 6 2 0.75288 47.86152 + 3 3 5 8 0.75153 0.05765 + 0 5 5 4 0.75103 0.76460 + 5 1 4 8 0.75096 10.35143 + 6 3 2 8 0.74826 0.59573 + 6 4 1 8 0.74693 2.55070 + 3 8 1 8 0.74547 0.93480 + 1 0 6 4 0.74476 0.51483 + 5 6 1 8 0.74432 0.02220 + 1 5 5 8 0.74297 3.65532 + 0 9 1 4 0.74049 7.01906 + 1 1 6 8 0.74027 0.07580 + 6 0 3 4 0.73844 0.12208 + 5 2 4 8 0.73741 9.52042 + 4 0 5 4 0.73637 29.19869 + 4 6 3 8 0.73544 0.39209 + 0 2 6 4 0.73485 2.41211 + 6 1 3 8 0.73407 0.40686 + 1 9 1 8 0.73276 1.60196 + 3 7 3 8 0.73267 0.03287 + 4 1 5 8 0.73204 0.61131 + 1 8 3 8 0.72894 21.14557 + 4 7 2 8 0.72765 5.75649 + 1 2 6 8 0.72729 0.24226 + 1 7 4 8 0.72617 0.11502 + 2 0 6 4 0.72188 1.47291 + 3 6 4 8 0.72149 1.30227 + 6 2 3 8 0.72140 0.06856 + 3 4 5 8 0.72095 0.70812 + 2 5 5 8 0.72025 24.35578 + 2 9 0 4 0.71991 0.35790 + 4 2 5 8 0.71948 3.40819 + 6 4 2 8 0.71807 0.91234 + 6 5 0 4 0.71785 31.89383 + 2 1 6 8 0.71780 6.71816 + 7 0 1 4 0.71707 0.77281 + 3 8 2 8 0.71676 4.39748 + 5 3 4 8 0.71639 2.16737 + 4 5 4 8 0.71595 1.28100 + 5 6 2 8 0.71574 0.49628 + 5 5 3 8 0.71501 17.46476 + 7 1 1 8 0.71306 0.16236 + 2 9 1 8 0.71094 1.27748 + 6 5 1 8 0.70895 5.10623 + 2 8 3 8 0.70745 0.66429 + 1 3 6 8 0.70709 0.08305 + 2 2 6 8 0.70594 18.31424 + 1 9 2 8 0.70544 4.38432 + 2 7 4 8 0.70492 0.01401 + 4 8 0 4 0.70337 1.25224 + 6 3 3 8 0.70168 0.40706 + 7 2 1 8 0.70144 0.03862 + 4 3 5 8 0.69991 0.17440 + 1 6 5 8 0.69799 0.13187 + 4 8 1 8 0.69500 5.04589 + 5 7 1 8 0.69174 0.22542 + 7 0 2 4 0.69141 39.91776 + 5 4 4 8 0.68975 2.04639 + 3 0 6 4 0.68804 0.75732 + 7 1 2 8 0.68782 0.15586 + 0 4 6 4 0.68765 5.00247 + 2 3 6 8 0.68743 2.91930 + 3 5 5 8 0.68662 1.25931 + 2 9 2 8 0.68591 0.45634 + 4 7 3 8 0.68460 0.45447 + 3 1 6 8 0.68449 0.24774 + 6 5 2 8 0.68413 3.62514 + 7 3 1 8 0.68327 5.80488 + 1 4 6 8 0.68145 0.26030 + 2 6 5 8 0.67905 2.68638 + 3 9 1 8 0.67854 1.52634 + 6 0 4 4 0.67776 5.13924 + 7 2 2 8 0.67737 0.08693 + 6 6 0 4 0.67704 4.55254 + 6 4 3 8 0.67660 0.05665 + 0 8 4 4 0.67630 1.24465 + 0 10 0 2 0.67558 44.32522 + 3 8 3 8 0.67550 6.29985 + 4 6 4 8 0.67545 0.79027 + 5 0 5 4 0.67537 2.48804 + 4 4 5 8 0.67501 2.09542 + 5 6 3 8 0.67465 3.26260 + 6 1 4 8 0.67438 2.79100 + 3 2 6 8 0.67419 0.80790 + 3 7 4 8 0.67330 11.99913 + 5 1 5 8 0.67202 1.19798 + 0 9 3 4 0.67180 0.19550 + 4 8 2 8 0.67156 1.66050 + 1 8 4 8 0.67040 6.70831 + 6 6 1 8 0.66956 0.03162 + 5 7 2 8 0.66862 1.58318 + 1 9 3 8 0.66601 1.18684 + 6 2 4 8 0.66452 0.66168 + 2 4 6 8 0.66379 2.62481 + 1 10 1 8 0.66245 0.02863 + 5 2 5 8 0.66226 2.74553 + 7 3 2 8 0.66096 0.76035 + 7 4 1 8 0.66004 0.06929 + 0 7 5 4 0.65956 21.38326 + 5 5 4 8 0.65951 21.50124 + 3 3 6 8 0.65801 0.35618 + 3 9 2 8 0.65668 4.52615 + 7 0 3 4 0.65416 1.27908 + 1 7 5 8 0.65408 1.16956 + 2 8 4 8 0.65357 6.64368 + 2 10 0 4 0.65291 0.07635 + 1 5 6 8 0.65224 0.01481 + 7 1 3 8 0.65111 0.96459 + 3 6 5 8 0.65065 3.24761 + 2 9 3 8 0.64950 0.00029 + 6 3 4 8 0.64901 0.01359 + 6 6 2 8 0.64853 2.80122 + 6 5 3 8 0.64798 0.20491 + 4 0 6 4 0.64776 1.63252 + 0 10 2 4 0.64725 4.58831 + 5 3 5 8 0.64690 0.02115 + 4 5 5 8 0.64658 0.90715 + 4 9 0 4 0.64634 4.54734 + 2 10 1 8 0.64620 1.54980 + 4 1 6 8 0.64481 0.04651 + 5 8 1 8 0.64302 8.92982 + 0 1 7 4 0.64240 0.04060 + 7 2 3 8 0.64223 0.61961 + 1 10 2 8 0.64206 8.56096 + 1 0 7 4 0.64019 0.69794 + 7 4 2 8 0.63987 6.39572 + 4 9 1 8 0.63982 1.60978 + 2 7 5 8 0.63842 0.46561 + 1 1 7 8 0.63733 0.50073 + 4 8 3 8 0.63727 0.14873 + 3 4 6 8 0.63719 0.58427 + 6 7 0 4 0.63674 1.22025 + 2 5 6 8 0.63671 16.19806 + 4 2 6 8 0.63617 3.12439 + 8 0 0 2 0.63549 17.45730 + 4 7 4 8 0.63542 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+ 5 26 2 8 0.25020 0.00000 + 2 20 12 8 0.25019 0.00066 + 1 17 14 8 0.25019 0.00589 + 1 9 17 8 0.25019 0.00020 + 19 6 5 8 0.25015 0.00088 + 5 24 7 8 0.25009 0.00741 + 1 15 15 8 0.25004 0.00534 + 4 18 13 8 0.25000 0.00612 diff --git a/mcstas-comps/examples/PSI/PSI_ICON/PSI_ICON.instr b/mcstas-comps/examples/PSI/PSI_ICON/PSI_ICON.instr new file mode 100644 index 0000000000..d26718fd10 --- /dev/null +++ b/mcstas-comps/examples/PSI/PSI_ICON/PSI_ICON.instr @@ -0,0 +1,579 @@ +/************************************************ +* +* McStas model of the ICON imaging instrument at PSI, CH. +* +* %Identification +* Written by: Peter Willendrup (DTU/ESS), Estrid B. Naver (DTU), based on earlier model from Ludovic Giller. +* +* Date: June, 2021 +* Origin: DTU/ESS +* %INSTRUMENT_SITE: PSI +* +* McStas model of the ICON imaging instrument at PSI, CH. +* +* %Description +* McStas model of the ICON imaging instrument at PSI, CH. Based on earlier model from Ludovic Giller, see links below. +* +* The model was developed for an ICON beamtime focussing on exeriments using 'Propagation-based phase-contrast' aka. the Paganin-method. +* The sample in the model is a series of metal sheets, each with different scattring/refracting properties. A refined version of this +* instrument file was later used in the publication by Estrid B. Naver et. al., see links below. +* +* %Example: PSI_ICON.instr -y Detector: VarDetectorZoom_I=852147 +* +* %Parameters +* lambda_min: [AA] Minimum wavelength on wavelength monitors +* lambda_max: [AA] Maximum wavelength on wavelength monitors +* Lambda_Min: [AA] Minimum wavelength produced from source +* Lambda_Max: [AA] Maximum wavelength produced from source +* eventmode: [1] Flag to store neutron events with calculated sample-detector travel +* nx: [1] Number of x-pixels, camera +* ny: [1] Number of y-pixels, camera +* sp: [m] Overall goniometer z-position wrt. camera +* tx: [m] Goniometer x-translation +* ty: [m] Goniometer y-translation +* tz: [m] Goniometer z-translation +* rx: [m] Goniometer x-rotation +* ry: [m] Goniometer y-rotation +* rz: [m] Goniometer z-rotation +* delta_eps: [m] Finite distance separating metal-slabs in sample +* delta_y: [1] Size-factor between slabs of Zr and Al +* all_mons: [1] Flag to enable all monitors in the instrument +* +* %Link +* Ludovic Gilller et. al., NIMA 586 (2008) pp. 59-63 +* Estrid B. Naver et. al., JAC 57 (2024) pp.701-713 +* +* %End +***************************************************/ + +DEFINE INSTRUMENT PSI_ICON(lambda_min=0.3,lambda_max=10.0, int eventmode=0, int all_mons=0, int nx=512, int ny=512, + Lambda_Min=4.1, Lambda_Max=10, sp=0,tx=0,ty=-0.0075,tz=0,rx=0,ry=0,rz=0,delta_eps=1e-9,delta_y=0.1) + +DECLARE +%{ + double blende, blende_radius, blende_exit_radius, blende_propa_window; + int blende_int; + //double Lambda_Min, Lambda_Max; /* must be done to use the switch statement */ + double BL1_x_opening, BL1_y_opening; + double BL1x_minus, BL1x_plus, BL1y_minus, BL1y_plus; + double BL2_x_opening, BL2_y_opening; + double BL2x_minus, BL2x_plus, BL2y_minus, BL2y_plus; + char options[128]; + char zoomoptions[128]; + char zoomoptionsICON[128]; + double lmin; + double lmax; + double kmin; + double kmax; + double tmin; + double tmax; + double vmin; + double vmax; + double sd; + double bc_lens; + double n_lens; + double rho_lens; + double layer1; + double layer2; + double layer3; + double pos_layer1; + double pos_layer3; + int prepostslabs; + double lambda0; + double sigma_coh, density, weight,sigma_inc,sigma_abs; + double sp0; + + // Overall "box" dimenstions + double XWbox; + double YHbox; + double ZDbox; + // "Step-size" along y and z + double ystep; + double zstep; + + // Materials + double Al_sig_coh; + double Al_sig_inc; + double Al_sig_abs; + double Al_density; + double Al_weight; + + double Al_thick1; + double Al_thick2; + + double Al_high1; + double Al_high2; + + double Zr_sig_coh; + double Zr_sig_inc; + double Zr_sig_abs; + double Zr_density; + double Zr_weight; + + double Zr_thick1; + double Zr_thick2; + + double Zr_high1; + double Zr_high2; + + double Zdepth; + + +%} + + +USERVARS %{ + int flag_Zr1; + int flag_Zr2; + int flag_Al1; + int flag_Al2; + double x0; + double y0; + double z0; + double l_sample; +%} + +INITIALIZE +%{ + + Zdepth = 0.025/3; // from drawing, square is cut in 3 + Zr_thick1 = 25e-6; + Zr_thick2 = Zr_thick1 * 2; + + Zr_high1 = 0.025; + Al_high2 = Zr_high1*(1-delta_y); + Zr_high2 = Zr_high1*(1-2*delta_y); + Al_high1 = Zr_high1*(1-3*delta_y); + + Al_thick1 = 10e-6; + Al_thick2 = Al_thick1 * 2; + + XWbox = 0.02; + YHbox = 0.055; + ZDbox = 0.005; + ystep = YHbox / 11.0; + zstep = ZDbox / 10.0; + + Al_sig_coh=1.495; + Al_sig_inc=0.0082; + Al_sig_abs=0.231; + Al_density=2.7; + Al_weight=26.982; + + Zr_sig_coh=6.44; + Zr_sig_inc=0.02; + Zr_sig_abs=0.185; + Zr_density=6.52; + Zr_weight=95.91; + + BL1_x_opening=250; + BL1_y_opening=250; + BL2_x_opening=250; + BL2_y_opening=250; + blende=20; + blende_radius = blende/2/1000; + + blende_propa_window = (blende+2)/1000; + + blende_int = blende*100; + + MPI_MASTER( + printf("\n***********************************************************************\n"); + ); + + switch(blende_int) + { + case 8000: + blende_exit_radius = 0.041; + break; + case 4000: + blende_exit_radius = 0.0275; + break; + case 2000: + blende_exit_radius = 0.0175; + break; + case 1000: + blende_exit_radius = 0.0125; + break; + case 100: + blende_exit_radius = 0.009; + break; + case 50: + blende_exit_radius = 0.009; + break; + default: + blende_exit_radius = 0.0175; + blende_radius = 0.01; + MPI_MASTER( + printf("\n The blende given is not existing for ICON, it has been set to 20mm. \n\n"); + ); + } + MPI_MASTER( + printf("\n Blende radius %g m\n",blende_radius); + printf("\n Blende exit radius %g m\n",blende_exit_radius); + printf("\n***********************************************************************\n"); + ); + + + BL1x_minus = BL1_x_opening/(-2000); + BL1y_minus = BL1_y_opening/(-2000); + BL1x_plus = BL1_x_opening/2000; + BL1y_plus = BL1_y_opening/2000; + + BL2x_minus = BL2_x_opening/(-2000); + BL2y_minus = BL2_y_opening/(-2000); + BL2x_plus = BL2_x_opening/2000; + BL2y_plus = BL2_y_opening/2000; + + + + sprintf(options, "square x bins=%i, y bins=%i", nx,ny); + sprintf(zoomoptions, "square x bins=%i, y bins=%i", 900,900); + sprintf(zoomoptionsICON, "square x bins=%i, y bins=%i", (int)(2037),(int)(2037)); + lmin = Lambda_Min; + lmax = Lambda_Max; + lambda0 = (lmin+lmax)/2.0; + kmax = 2*PI / lmin; + kmin = 2*PI / lmax; + vmax = AA2MS * kmax; + vmin = AA2MS * kmin; + + + // "starting" sample position + sp0 = 7.482; +%} + +TRACE + + +COMPONENT toolbar = Progress_bar( + percent = 10.0) + AT (0, 0, 0) RELATIVE ABSOLUTE + + +COMPONENT a1 = Arm() + AT (0,0,0) ABSOLUTE + + +/*******************************************************************************/ +/************** description of ICON source and interior ************************/ +/*******************************************************************************/ + + +COMPONENT csource = Source_gen4( + w = 0.06437, h=0.093, + dist=4.677+7.5, xw=0.03, yh=0.03, + Lmin = Lambda_Min, Lmax = Lambda_Max, + /* Original source parameters from Ludovic Giller */ + /* T1=103.972, I1=(4.035e12/4/PI), + T2=25.56,I2=(2.503e12/4/PI), + T3=151.888,I3=(1.399e13/4/PI), + HEtailA=1.061e12/4/PI, + HEtailL0=-0.453)*/ + /* RITA-II source parameters */ + /* T1=301.287, I1=(1.27e13/4/PI), + T2=105.655,I2=(3.818e12/4/PI), + T3=25.379,I3=(2.331e12/4/PI), + HEtailA=8.306e11/4/PI, HEtailL0=-0.398 */ + /* BOA source parameters */ + T1=103.972, I1=(4.035e12/4/PI), + T2=25.56,I2=(2.503e12/4/PI), + T3=298.411,I3=(1.399e13/4/PI), + HEtailA=1.061e12/4/PI, + HEtailL0=-0.453) +AT (0,0,1.523) RELATIVE a1 + +COMPONENT source = Arm() + AT(0,0,0) RELATIVE PREVIOUS + +COMPONENT source_spectra = L_monitor( + nL = 250, filename = "source_spectra", xwidth = 1, + yheight = 1, Lmin = lambda_min, Lmax = lambda_max, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 1.524) RELATIVE a1 + +COMPONENT PSD1 = PSD_monitor( + nx = 200, ny = 200, filename = "PSD1.dat", + xwidth = 0.15, yheight = 0.15, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 1.5245) Relative a1 + + +COMPONENT radius1_plugin = Slit( + radius=0.12) + AT (-0.088, 0, 1.525) RELATIVE a1 + + +COMPONENT PSD2 = PSD_monitor( + nx = 200, ny = 200, filename = "PSD2.dat", + xwidth = 0.15, yheight = 0.15, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 1.5255) Relative a1 + + +COMPONENT Wagen1_entrance = Slit( + xmin = -0.04, xmax = 0.04, ymin = -0.04, ymax = 0.04) + AT (0, 0, 1.896) RELATIVE a1 + + + +/* We placed a SQUARED propagation window just in front of the blende */ + +/* Modulable collimation : circular "Blende" (length 0.295m) */ +/* The "Blende" can have a diameter of 80mm, 40mm, 20mm, 10mm, 1mm, 0.5mm */ +/* For this we use the parameter "blende" which corresponds to the diameter in mm */ +/* => the radius of the slit in meter is blende/2/1000 */ +/* This preliminar calculation is done in the INITIALIZE section */ + +/* It is also a new reference point in accordance to the meter in the ICON bunker */ + +COMPONENT PSD3 = PSD_monitor( + nx = 200, ny = 200, filename = "PSD3.dat", + xwidth = 0.15, yheight = 0.15, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 4.676) Relative a1 + + +COMPONENT Blende_entrance = Slit( + radius = blende_radius) + AT (0, 0, 4.677) RELATIVE a1 + + +COMPONENT PSD4 = PSD_monitor( + nx = 200, ny = 200, filename = "PSD4.dat", + xwidth = 0.15, yheight = 0.15, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 4.678) Relative a1 + + +/* The radius of the "Blende" exit is depending on the "Blende" entrance */ +/* This preliminar setting is done in the INITIALIZE section */ + +COMPONENT PSD5 = PSD_monitor( + nx = 200, ny = 200, filename = "PSD5.dat", + xwidth = 0.15, yheight = 0.15, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 4.971) Relative a1 + + +COMPONENT Blende_exit = Slit( + radius = blende_exit_radius) + AT (0, 0, 4.972) RELATIVE a1 + + +COMPONENT PSD6 = PSD_monitor( + nx = 200, ny = 200, filename = "PSD6.dat", + xwidth = 0.15, yheight = 0.15, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 4.973) Relative a1 + +COMPONENT PSD7 = PSD_monitor( + nx = 200, ny = 200, filename = "PSD7.dat", + xwidth = 0.15, yheight = 0.15, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 6.122) Relative a1 + + +COMPONENT Wagen4_exit = Slit( + xmin = -0.04, xmax = 0.04, ymin = -0.04, ymax = 0.04) + AT (0, 0, 6.123) RELATIVE a1 + +COMPONENT PSD8 = PSD_monitor( + nx = 200, ny = 200, filename = "PSD8.dat", + xwidth = 0.15, yheight = 0.15, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 6.124) Relative a1 + + +/* 20cm vacuum aperture and vacuum pipe (length 835mm) between the small and main bunker*/ + + +COMPONENT extraaperture = Slit( + xwidth=0.01, yheight=0.01) + AT (0, 0, 2.0) RELATIVE Blende_entrance + + +COMPONENT PSD9 = PSD_monitor( + nx = 200, ny = 200, filename = "PSD9.dat", + xwidth = 0.15, yheight = 0.15, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 3.4279) Relative Blende_entrance + + + +COMPONENT Vac_pipe_entrance = Slit( + radius = 0.200) + AT (0, 0, 3.428) RELATIVE Blende_entrance + +COMPONENT Vac_pipe_exit = Slit( + radius = 0.200) + AT (0, 0, 4.263) RELATIVE Blende_entrance + + +/**************************************************************************************/ +/********** end of ICON description up to the entrance of the big bunker *************/ +/**************************************************************************************/ + + +/* monitors to check the source as it looks at the entrance of the second bunker */ + + +COMPONENT source_spectra_check = L_monitor( + nL = 50, filename = "source_spectra_check", xwidth = 1, + yheight = 1, Lmin = lambda_min, Lmax = lambda_max, restore_neutron=1, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 0.0001) RELATIVE Vac_pipe_exit + +COMPONENT PSD_after_source = PSD_monitor( + nx = 200, ny = 200, filename = "PSD_after_source.dat", + xwidth = 0.25, yheight = 0.25, restore_neutron=1, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 0.00015) RELATIVE Vac_pipe_exit + + +COMPONENT PSD_after_source_s = PSD_monitor( + nx = 200, ny = 200, filename = "PSD_after_source_s.dat", + xwidth = 0.1, yheight = 0.1, restore_neutron=1, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 0.0002) RELATIVE Vac_pipe_exit + +COMPONENT PSDlinX_after_source = PSDlin_monitor( + nbins = 100, filename = "PSDlinX_after_source.dat", xmin = -0.045, xmax = 0.045, + ymin = -0.045, ymax = 0.045, restore_neutron=1, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0.002, 0.0, 0.0003) RELATIVE Vac_pipe_exit + +COMPONENT source_divergence_check = Divergence_monitor( + nh = 100, nv = 100, filename = "divsource.dat", xmin = -0.15, + xmax = 0.15, ymin = -0.15, ymax = 0.15, maxdiv_h = 5, + maxdiv_v = 5, restore_neutron=1, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 0.0004) RELATIVE Vac_pipe_exit + + +COMPONENT Center0 = Arm() + AT (0,0,6.864) RELATIVE Blende_entrance + +COMPONENT PSD_sample = PSD_monitor( + nx = 200, ny = 200, filename = "PSD_sample", + xwidth = 0.01, yheight = 0.01, restore_neutron=1, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 0.0001) RELATIVE PREVIOUS + +COMPONENT sample_divergence = Divergence_monitor( + nh = 100, nv = 100, filename = "divsample.dat", xmin = -0.01, + xmax = 0.01, ymin = -0.01, ymax = 0.01, maxdiv_h = 0.2, + maxdiv_v = 0.2, restore_neutron=1, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 0.0001) RELATIVE PREVIOUS + +COMPONENT Center = Arm() + AT (0,0,sp0-sp) RELATIVE Blende_entrance + + +COMPONENT PSD_sampleBIG = PSD_monitor( + nx = 200, ny = 200, filename = "PSD_sample_BIG", + xwidth = 0.03, yheight = 0.03, restore_neutron=1, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 0.0001) RELATIVE PREVIOUS + +COMPONENT sample_divergenceBIG = Divergence_monitor( + nh = 100, nv = 100, filename = "divsample_BIG.dat", xmin = -0.01, + xmax = 0.03, ymin = -0.03, ymax = 0.01, maxdiv_h = 0.2, + maxdiv_v = 0.2, restore_neutron=1, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0, 0, 0.0001) RELATIVE PREVIOUS + + +COMPONENT Goniometer = Arm() +AT (tx,ty,tz) RELATIVE Center +ROTATED(rx,ry,rz) RELATIVE Center + +SPLIT 100 COMPONENT SampleIn = Arm() +AT(0,0,-Zdepth/2.0-1e-9) RELATIVE Goniometer +EXTEND %{ + PROP_Z0; + Coords Pos; + Rotation Rot; + Pos = coords_neg(POS_A_CURRENT_COMP); + rot_transpose(ROT_A_CURRENT_COMP,Rot); + _class_particle tmp = *_particle; + mccoordschange(Pos, Rot, &tmp); + x0=particle_getvar(&tmp,"x",NULL); + y0=particle_getvar(&tmp,"y",NULL); + z0=particle_getvar(&tmp,"z",NULL); + l_sample=0; +%} + +// Longest Zr blade first +COMPONENT Zr1 = Refractor(p_reflect=0,p_interact=0, + sigma_coh=Zr_sig_coh, sigma_inc=Zr_sig_inc, sigma_abs=Zr_sig_abs, + density=Zr_density, weight=Zr_weight, + xwidth=Zr_thick1, yheight=Zr_high1, zdepth = Zdepth) +AT (0,0,0) RELATIVE Goniometer +GROUP Foils +EXTEND %{ + if (SCATTERED) flag_Zr1=1; +%} + +COMPONENT Al2 = Refractor(p_reflect=0,p_interact=0, + sigma_coh=Al_sig_coh, sigma_inc=Al_sig_inc, sigma_abs=Al_sig_abs, + density=Al_density, weight=Al_weight, + xwidth=Al_thick2, yheight=Al_high2, zdepth = Zdepth) + AT (delta_eps+(Zr_thick1+Al_thick2)/2.0,-(Zr_high1-Al_high2)/2.0,0) RELATIVE Zr1 +GROUP Foils +EXTEND %{ + if (SCATTERED) flag_Al2=1; +%} + +COMPONENT Zr2 = Refractor(p_reflect=0,p_interact=0, + sigma_coh=Zr_sig_coh, sigma_inc=Zr_sig_inc, sigma_abs=Zr_sig_abs, + density=Zr_density, weight=Zr_weight, + xwidth=Zr_thick2, yheight=Zr_high2, zdepth = Zdepth) +AT (delta_eps+(Zr_thick2+Al_thick2)/2.0,-(Al_high2-Zr_high2)/2.0,0) RELATIVE Al2 +GROUP Foils +EXTEND %{ + if (SCATTERED) flag_Zr2=1; +%} + + +COMPONENT Al1 = Refractor(p_reflect=0,p_interact=0, + sigma_coh=Al_sig_coh, sigma_inc=Al_sig_inc, sigma_abs=Al_sig_abs, + density=Al_density, weight=Al_weight, + xwidth=Al_thick1, yheight=Al_high1, zdepth = Zdepth) +AT (delta_eps+(Zr_thick2+Al_thick1)/2.0,-(Zr_high2-Al_high1)/2.0,0) RELATIVE Zr2 +GROUP Foils +EXTEND %{ + if (SCATTERED) flag_Al1=1; +%} + + +COMPONENT FoilArm = Arm() +AT (0,0,0) RELATIVE Zr1 +GROUP Foils +EXTEND %{ + SCATTER; +%} + + +COMPONENT SampleOut = Arm() +AT(0,0,Zdepth/2.0+1e-9) RELATIVE Goniometer +EXTEND %{ + PROP_Z0; + Coords Pos; + Rotation Rot; + Pos = coords_neg(POS_A_CURRENT_COMP); + rot_transpose(ROT_A_CURRENT_COMP,Rot); + _class_particle tmp = *_particle; + mccoordschange(Pos, Rot, &tmp); + double XX0,YY0,ZZ0; + XX0=particle_getvar(&tmp,"x",NULL); + YY0=particle_getvar(&tmp,"y",NULL); + ZZ0=particle_getvar(&tmp,"z",NULL); + l_sample=l_sample +sqrt((XX0-x0)*(XX0-x0)+(YY0-y0)*(YY0-y0)+(ZZ0-z0)*(ZZ0-z0)); +%} + +COMPONENT L_sample=Monitor_nD(user1="l_sample", username1="l_sample", options="previous parallel user1 x y z vx vy vz list all neutrons", nowritefile=(!eventmode)) + WHEN (eventmode) AT (0,0,0) RELATIVE PREVIOUS + +COMPONENT VarDetector = Monitor_nD(options=zoomoptionsICON, xwidth=0.0275, yheight=0.0275, filename="detectorVAR",restore_neutron=1, nowritefile=(!all_mons)) +WHEN (all_mons) AT (0,0,7.5) RELATIVE Blende_entrance + +COMPONENT VarDetectorZoom = Monitor_nD(options=zoomoptions, xwidth=0.0275*900.0/2037.0, yheight=0.0275*900.0/2037.0, filename="detectorVARzoom",restore_neutron=1) + AT (0,0,7.5) RELATIVE Blende_entrance + +COMPONENT Detector1D = PSDlin_monitor(filename="detector_1D", xwidth=0.0275*900.0/2037.0, yheight=0.0275*900.0/2037.0, nbins=900,restore_neutron=1) + AT (0,0,7.5) RELATIVE Blende_entrance + +COMPONENT VarDetectorSignal = Monitor_nD(options=zoomoptions, xwidth=0.0275*900.0/2037.0, yheight=0.0275*900.0/2037.0, filename="detectorVARzoomSignal",restore_neutron=1, nowritefile=(!all_mons)) + WHEN (all_mons && (flag_Zr1 || flag_Zr2 || flag_Al1 || flag_Al2)) AT (0,0,7.5) RELATIVE Blende_entrance + +COMPONENT VarDetectorZr = Monitor_nD(options=zoomoptions, xwidth=0.0275*900.0/2037.0, yheight=0.0275*900.0/2037.0, filename="detectorVARzoomZr",restore_neutron=1, nowritefile=(!all_mons)) + WHEN (all_mons && (flag_Zr1 || flag_Zr2)) AT (0,0,7.5) RELATIVE Blende_entrance + +COMPONENT VarDetectorAl = Monitor_nD(options=zoomoptions, xwidth=0.0275*900.0/2037.0, yheight=0.0275*900.0/2037.0, filename="detectorVARzoomAl",restore_neutron=1, nowritefile=(!all_mons)) + WHEN (all_mons && (flag_Al1 || flag_Al2)) AT (0,0,7.5) RELATIVE Blende_entrance + + +END diff --git a/mcstas-comps/examples/PSI/PSI_ICON/README.md b/mcstas-comps/examples/PSI/PSI_ICON/README.md new file mode 100644 index 0000000000..323d5bf66c --- /dev/null +++ b/mcstas-comps/examples/PSI/PSI_ICON/README.md @@ -0,0 +1,51 @@ +# The `PSI_ICON` Instrument + +*McStas: McStas model of the ICON imaging instrument at PSI, CH.* + +## Identification + +- **Site:** PSI +- **Author:** Peter Willendrup (DTU/ESS), Estrid B. Naver (DTU), based on earlier model from Ludovic Giller. +- **Origin:** DTU/ESS +- **Date:** June, 2021 + +## Description + +```text +McStas model of the ICON imaging instrument at PSI, CH. Based on earlier model from Ludovic Giller, see links below. + +The model was developed for an ICON beamtime focussing on exeriments using 'Propagation-based phase-contrast' aka. the Paganin-method. +The sample in the model is a series of metal sheets, each with different scattring/refracting properties. A refined version of this +instrument file was later used in the publication by Estrid B. Naver et. al., see links below. +``` + +## Input parameters + +Parameters in **boldface** are required; the others are optional. + +| Name | Unit | Description | Default | +|------|------|-------------|---------| +| lambda_min | AA | Minimum wavelength on wavelength monitors | 0.3 | +| lambda_max | AA | Maximum wavelength on wavelength monitors | 10.0 | +| eventmode | 1 | Flag to store neutron events with calculated sample-detector travel | 0 | +| nx | 1 | Number of x-pixels, camera | 512 | +| ny | 1 | Number of y-pixels, camera | 512 | +| Lambda_Min | AA | Minimum wavelength produced from source | 4.1 | +| Lambda_Max | AA | Maximum wavelength produced from source | 10 | +| sp | m | Overall goniometer z-position wrt. camera | 0 | +| tx | m | Goniometer x-translation | 0 | +| ty | m | Goniometer y-translation | -0.0075 | +| tz | m | Goniometer z-translation | 0 | +| rx | m | Goniometer x-rotation | 0 | +| ry | m | Goniometer y-rotation | 0 | +| rz | m | Goniometer z-rotation | 0 | +| delta_eps | m | Finite distance separating metal-slabs in sample | 1e-9 | +| delta_y | 1 | Size-factor between slabs of Zr and Al | 0.1 | + +## Links + +- [Source code](PSI_ICON.instr) for `PSI_ICON.instr`. +- Ludovic Gilller et. al., NIMA 586 (2008) pp. 59-63 +- Estrid B. Naver et. al., JAC 57 (2024) pp.701-713 + +--- diff --git a/mcstas-comps/examples/elearning/Radiography_Lithium_Battery/C_battery.laz b/mcstas-comps/examples/elearning/Radiography_Lithium_Battery/C_battery.laz new file mode 100644 index 0000000000..a18bf72f24 --- /dev/null +++ b/mcstas-comps/examples/elearning/Radiography_Lithium_Battery/C_battery.laz @@ -0,0 +1,112 @@ +# TITLE *Graphite 2H-C-[P63/MMC] Trucano, P.;Chen, R.[1975] [graphite 2H] +# CELL 2.464000 2.464000 6.711000 90.000000 90.000000 120.000000 +# SPCGRP P 63/M M C HEXAGONAL STRUCTURE +# ATOM C 1 0.000000 0.000000 0.250000 +# ATOM C 2 0.333300 0.666700 0.250000 +# SCATTERING FACTOR COEFFICIENTS: C F= 0.665 CM-12 +# Reference: Nature (1975) 258, 136-137 +# +# Physical parameters: +# sigma_coh 5.551 coherent scattering cross section (single atom) in [barn] +# sigma_inc 0.001 incoherent scattering cross section (single atom) in [barn] +# sigma_abs 0.0035 absorption scattering cross section (single atom) in [barn] +# density 2.267 in [g/cm^3] +# weight 12.01 in [g/mol] (single atom) +# multiplicity 4 in [atoms/unit cell] +# Vc 35.29 volume of unit cell in [A^3] +# v_sound 18350 in [m/s] +# T_m 3800 melting temperature in [K] +# T_b 4300 boiling temperature in [K] +# At_number 6 atomic number Z +# lattice_a 2.464 lattice parameter a in [Angs] +# lattice_c 6.711 lattice parameter c in [Angs] +# lattice_cc 120 lattice angle gamma in [deg] +# +# Format parameters: Lazy format +# column_j 17 multiplicity 'j' +# column_d 6 d-spacing 'd' in [Angs] +# column_F 13 norm of scattering factor |F| in [barn^0.5] +# column_h 1 +# column_k 2 +# column_l 3 +# +# H K L THETA 2THETA D VALUE 1/D**2 SIN2*1000 H K L INTENSITY /F(HKL)/ A(HKL) B(HKL) PHA.ANG. MULT LPG + 0 0 2 0.00 0.00 3.5064 0.0813 0.00 0 0 0 10.0 5.6 0.0 0.00 0.00 2 0.00 + 0 0 2 0.00 0.00 3.6901 0.0734 0.00 0 0 0 10.0 5.6 0.0 0.00 0.00 2 0.00 + 0 0 2 8.57 17.14 3.3555 0.0888 22.20 0 0 2 1000.0 5.6 -2.60 0.00 180.00 2 45.55 + 1 0 0 13.55 27.10 2.1339 0.2196 54.90 1 0 0 72.2 0.6 0.63 0.00 0.00 6 18.74 + 1 0 1 14.23 28.47 2.0336 0.2418 60.45 1 0 1 390.5 1.1 -1.08 0.00 180.00 12 17.07 + 1 0 2 16.12 32.24 1.8006 0.3084 77.11 1 0 2 99.6 0.6 -0.62 0.00 180.00 12 13.50 + 0 0 4 17.34 34.68 1.6777 0.3553 88.81 0 0 4 226.7 2.4 2.43 0.00 0.00 2 11.80 + 1 0 3 18.89 37.79 1.5441 0.4194 104.86 1 0 3 211.0 1.0 1.04 0.00 0.00 12 10.08 + 1 0 4 22.28 44.56 1.3189 0.5749 143.72 1 0 4 48.6 0.6 0.58 0.00 0.00 12 7.52 + 1 1 0 23.94 47.89 1.2320 0.6588 164.71 1 1 0 329.0 2.3 2.26 0.00 0.00 6 6.64 + 1 1 2 25.62 51.23 1.1565 0.7477 186.91 1 1 2 562.2 2.2 -2.21 0.00 180.00 12 5.93 + 1 0 5 26.11 52.22 1.1361 0.7747 193.68 1 0 5 100.8 0.9 -0.95 0.00 180.00 12 5.75 + 0 0 6 26.55 53.11 1.1185 0.7993 199.83 0 0 6 86.1 2.2 -2.18 0.00 180.00 2 5.59 + 2 0 0 27.95 55.89 1.0669 0.8785 219.61 2 0 0 14.3 0.5 0.53 0.00 0.00 6 5.15 + 2 0 1 28.33 56.66 1.0537 0.9007 225.16 2 0 1 83.0 0.9 0.92 0.00 0.00 12 5.05 + 2 0 2 29.46 58.91 1.0168 0.9673 241.82 2 0 2 25.2 0.5 -0.52 0.00 180.00 12 4.75 + 1 1 4 30.23 60.47 0.9930 1.0141 253.52 1 1 4 378.7 2.1 2.06 0.00 0.00 12 4.57 + 1 0 6 30.31 60.62 0.9907 1.0189 254.74 1 0 6 23.5 0.5 -0.52 0.00 180.00 12 4.55 + 2 0 3 31.28 62.56 0.9630 1.0783 269.57 2 0 3 65.4 0.9 -0.88 0.00 180.00 12 4.34 + 2 0 4 33.74 67.47 0.9003 1.2337 308.43 2 0 4 18.1 0.5 0.49 0.00 0.00 12 3.90 + 1 0 7 34.87 69.74 0.8745 1.3076 326.90 1 0 7 50.1 0.8 0.83 0.00 0.00 12 3.73 + 0 0 8 36.59 73.17 0.8389 1.4210 355.26 0 0 8 39.5 1.9 1.86 0.00 0.00 2 3.51 + 2 0 5 36.77 73.55 0.8352 1.4335 358.39 2 0 5 43.9 0.8 0.80 0.00 0.00 12 3.48 + 1 1 6 37.14 74.28 0.8281 1.4582 364.54 1 1 6 228.6 1.8 -1.85 0.00 180.00 12 3.44 + 2 1 0 38.31 76.62 0.8065 1.5373 384.32 2 1 0 13.2 0.5 0.45 0.00 0.00 12 3.32 + 2 1 1 38.64 77.28 0.8008 1.5595 389.87 2 1 1 77.8 0.8 -0.78 0.00 180.00 24 3.28 + 2 1 2 39.61 79.23 0.7842 1.6261 406.53 2 1 2 24.4 0.4 -0.44 0.00 180.00 24 3.19 + 1 0 8 39.82 79.65 0.7807 1.6406 410.16 1 0 8 12.0 0.4 0.44 0.00 0.00 12 3.17 + 2 0 6 40.36 80.73 0.7720 1.6778 419.45 2 0 6 11.6 0.4 -0.44 0.00 180.00 12 3.13 + 2 1 3 41.22 82.45 0.7587 1.7371 434.28 2 1 3 66.3 0.7 0.75 0.00 0.00 24 3.06 + 2 1 4 43.46 86.92 0.7269 1.8925 473.14 2 1 4 19.5 0.4 0.41 0.00 0.00 24 2.91 + 2 0 7 44.52 89.04 0.7131 1.9664 491.61 2 0 7 27.6 0.7 -0.70 0.00 180.00 12 2.85 + 3 0 0 44.66 89.33 0.7113 1.9765 494.13 3 0 0 72.9 1.6 1.62 0.00 0.00 6 2.85 + 3 0 1 44.98 89.96 0.7073 1.9987 499.68 3 0 1 0.0 0.0 0.00 0.00 0.00 12 2.83 + 1 0 9 45.26 90.52 0.7039 2.0181 504.53 1 0 9 26.5 0.7 -0.70 0.00 180.00 12 2.82 + 3 0 2 45.94 91.87 0.6958 2.0653 516.33 3 0 2 136.6 1.6 -1.59 0.00 180.00 12 2.78 + 1 1 8 46.14 92.29 0.6934 2.0799 519.97 1 1 8 135.1 1.6 1.58 0.00 0.00 12 2.78 + 2 1 5 46.32 92.65 0.6913 2.0924 523.10 2 1 5 50.2 0.7 -0.68 0.00 180.00 24 2.77 + 3 0 3 47.53 95.06 0.6779 2.1763 544.09 3 0 3 0.0 0.0 0.00 0.00 0.00 12 2.72 + 0 0 10 48.16 96.33 0.6711 2.2204 555.09 0 0 10 20.4 1.5 -1.53 0.00 180.00 2 2.70 + 2 0 8 49.31 98.61 0.6595 2.2995 574.87 2 0 8 7.3 0.4 0.37 0.00 0.00 12 2.67 + 3 0 4 49.77 99.55 0.6549 2.3318 582.94 3 0 4 114.0 1.5 1.48 0.00 0.00 12 2.66 + 2 1 6 49.84 99.69 0.6542 2.3366 584.16 2 1 6 14.2 0.4 -0.37 0.00 180.00 24 2.65 + 1 0 10 51.35 102.71 0.6402 2.4400 610.00 1 0 10 6.7 0.4 -0.36 0.00 180.00 12 2.63 + 3 0 5 52.71 105.41 0.6285 2.5316 632.90 3 0 5 0.0 0.0 0.00 0.00 0.00 12 2.61 + 2 1 7 54.11 108.22 0.6172 2.6253 656.32 2 1 7 36.1 0.6 0.60 0.00 0.00 24 2.60 + 2 2 0 54.26 108.52 0.6160 2.6354 658.84 2 2 0 47.9 1.4 1.38 0.00 0.00 6 2.60 + 2 0 9 54.89 109.78 0.6112 2.6770 669.24 2 0 9 17.6 0.6 0.59 0.00 0.00 12 2.60 + 2 2 2 55.61 111.23 0.6059 2.7242 681.04 2 2 2 91.7 1.3 -1.35 0.00 180.00 12 2.60 + 3 0 6 56.41 112.83 0.6002 2.7758 693.96 3 0 6 89.5 1.3 -1.33 0.00 180.00 12 2.60 + 3 1 0 57.65 115.31 0.5918 2.8550 713.74 3 1 0 5.4 0.3 0.33 0.00 0.00 12 2.62 + 3 1 1 58.01 116.01 0.5895 2.8772 719.29 3 1 1 32.2 0.6 0.56 0.00 0.00 24 2.62 + 1 1 10 58.04 116.08 0.5893 2.8792 719.80 1 1 10 85.7 1.3 -1.30 0.00 180.00 12 2.62 + 1 0 11 58.47 116.94 0.5866 2.9063 726.57 1 0 11 15.9 0.6 0.56 0.00 0.00 12 2.63 + 3 1 2 59.08 118.16 0.5828 2.9438 735.94 3 1 2 10.4 0.3 -0.32 0.00 180.00 24 2.64 + 2 1 8 59.32 118.63 0.5814 2.9583 739.58 2 1 8 10.4 0.3 0.32 0.00 0.00 24 2.65 + 2 2 4 59.84 119.69 0.5783 2.9906 747.65 2 2 4 82.2 1.3 1.26 0.00 0.00 12 2.66 + 3 1 3 60.91 121.83 0.5721 3.0548 763.70 3 1 3 30.2 0.5 -0.54 0.00 180.00 24 2.69 + 3 0 7 61.08 122.16 0.5712 3.0645 766.12 3 0 7 0.0 0.0 0.00 0.00 0.00 12 2.70 + 2 0 10 61.66 123.33 0.5681 3.0988 774.71 2 0 10 5.0 0.3 -0.31 0.00 180.00 12 2.72 + 0 0 12 63.39 126.77 0.5592 3.1973 799.33 0 0 12 13.0 1.2 1.20 0.00 0.00 2 2.79 + 3 1 4 63.62 127.24 0.5581 3.2102 802.56 3 1 4 9.7 0.3 0.30 0.00 0.00 24 2.80 + 2 1 9 65.95 131.90 0.5475 3.3358 833.95 2 1 9 28.7 0.5 -0.50 0.00 180.00 24 2.94 + 3 0 8 67.16 134.33 0.5425 3.3976 849.39 3 0 8 76.4 1.1 1.14 0.00 0.00 12 3.03 + 3 1 5 67.42 134.83 0.5415 3.4101 852.51 3 1 5 28.7 0.5 0.49 0.00 0.00 24 3.05 + 1 0 12 67.56 135.11 0.5410 3.4169 854.24 1 0 12 4.8 0.3 0.28 0.00 0.00 12 3.07 + 2 2 6 67.92 135.84 0.5396 3.4347 858.67 2 2 6 76.6 1.1 -1.13 0.00 180.00 12 3.10 + 4 0 0 69.60 139.19 0.5335 3.5138 878.45 4 0 0 2.4 0.3 0.28 0.00 0.00 6 3.27 + 4 0 1 70.09 140.17 0.5318 3.5360 884.00 4 0 1 14.6 0.5 -0.48 0.00 180.00 12 3.32 + 2 0 11 70.75 141.49 0.5296 3.5651 891.27 2 0 11 14.8 0.5 -0.47 0.00 180.00 12 3.40 + 4 0 2 71.63 143.26 0.5269 3.6026 900.65 4 0 2 5.0 0.3 -0.27 0.00 180.00 12 3.52 + 3 1 6 72.90 145.81 0.5231 3.6543 913.57 3 1 6 10.3 0.3 -0.27 0.00 180.00 24 3.72 + 4 0 3 74.48 148.96 0.5189 3.7136 928.41 4 0 3 16.2 0.5 0.46 0.00 0.00 12 4.03 + 2 1 10 75.75 151.50 0.5159 3.7577 939.41 2 1 10 11.4 0.3 -0.26 0.00 180.00 24 4.32 + 3 0 9 76.28 152.56 0.5147 3.7750 943.75 3 0 9 0.0 0.0 0.00 0.00 0.00 12 4.47 + 1 1 12 79.07 158.14 0.5092 3.8562 964.04 1 1 12 109.6 1.0 1.01 0.00 0.00 12 5.47 + 4 0 4 79.58 159.15 0.5084 3.8691 967.27 4 0 4 7.1 0.3 0.25 0.00 0.00 12 5.71 + 3 1 7 83.14 166.28 0.5036 3.9429 985.74 3 1 7 61.1 0.4 -0.43 0.00 180.00 24 8.49 + 1 0 13 85.20 170.41 0.5018 3.9720 993.01 1 0 13 42.7 0.4 -0.43 0.00 180.00 12 12.04 diff --git a/mcstas-comps/examples/elearning/Radiography_Lithium_Battery/README.md b/mcstas-comps/examples/elearning/Radiography_Lithium_Battery/README.md new file mode 100644 index 0000000000..6a6335e1d8 --- /dev/null +++ b/mcstas-comps/examples/elearning/Radiography_Lithium_Battery/README.md @@ -0,0 +1,39 @@ +# The `Radiography_Lithium_Battery` Instrument + +*McStas: Instrument to study radiographic imaging of a LiFePO4 battery under charge/discharge. Developed for PaNOSC (EU H2020 GA No. 823852).* + +## Identification + +- **Site:** elearning +- **Author:** Mads Bertelsen and Viktor L. Holm +- **Origin:** University of Copenhagen +- **Date:** 2020-2021 + +## Description + +```text +Instrument to study radiographic imaging of a LiFePO4 battery under charge/discharge. Developed for PaNOSC (EU H2020 GA No. 823852). + +Nota Bene: For simpification, this version of the instrument does NOT currently react to setting "battery_charge". + +Radiography_Lithium_Battery was derived from Radiography_absorbing_edge. by Linda Udby and Peter Willendrup. +``` + +## Input parameters + +Parameters in **boldface** are required; the others are optional. + +| Name | Unit | Description | Default | +|------|------|-------------|---------| +| D | m | Diameter of pinhole before sample | 0.01 | +| L | m | Distance between pinhole and sample | 5 | +| l | m | Distance between sample and detector | 0.10 | +| sample_used | 1 | Flag to indicate if battery stack sample (0) or single-slab calibration sample (1) is in the beam | 0 | +| battery_charge | 1 | Level of charge of battery (Currently not functional!) | 1.0 | + +## Links + +- [Source code](Radiography_Lithium_Battery.instr) for `Radiography_Lithium_Battery.instr`. +- Originally developed for the PaNOSC e-learning portal + +--- diff --git a/mcstas-comps/examples/elearning/Radiography_Lithium_Battery/Radiography_Lithium_Battery.instr b/mcstas-comps/examples/elearning/Radiography_Lithium_Battery/Radiography_Lithium_Battery.instr new file mode 100644 index 0000000000..d739cb84d1 --- /dev/null +++ b/mcstas-comps/examples/elearning/Radiography_Lithium_Battery/Radiography_Lithium_Battery.instr @@ -0,0 +1,279 @@ +/******************************************************************************* +* McStas instrument definition URL=https://www.mcstas.org +* +* Instrument: Radiography_Lithium_Battery +* +* %Identification +* Written by: Mads Bertelsen and Viktor L. Holm +* Date: 2020-2021 +* Origin: University of Copenhagen +* %INSTRUMENT_SITE: elearning +* +* Instrument to study radiographic imaging of a LiFePO4 battery under charge/discharge. Developed for PaNOSC (EU H2020 GA No. 823852). +* +* %Description +* Instrument to study radiographic imaging of a LiFePO4 battery under charge/discharge. Developed for PaNOSC (EU H2020 GA No. 823852). +* +* Nota Bene: For simpification, this version of the instrument does NOT currently react to setting "battery_charge". +* +* Radiography_Lithium_Battery was derived from Radiography_absorbing_edge. by Linda Udby and Peter Willendrup. +* +* %Example: Radiography_Lithium_Battery -y Detector: PSD_1cm_detector_50mum_I=9.97993e-16 +* +* %Parameters +* D: [m] Diameter of pinhole before sample +* L: [m] Distance between pinhole and sample +* l: [m] Distance between sample and detector +* sample_used: [1] Flag to indicate if battery stack sample (0) or single-slab calibration sample (1) is in the beam +* battery_charge: [1] Level of charge of battery (Currently not functional!) +* +* %Link +* Originally developed for the PaNOSC e-learning portal +* +* %End +*******************************************************************************/ + +DEFINE INSTRUMENT Radiography_Lithium_Battery(D=0.01,L=5, l=0.10, sample_used=0, battery_charge=1.0) + +DECLARE +%{ + double L0 = 5.0; +double thickness_one_layer_um; +double thickness_one_layer_m; +double thickness_all_layers_um; +double battery_thickness_um; +double battery_thickness_m; + +double negative_foil_thickness_m; +double negative_electrode_thickness_m; +double seperator_thickness_m; +double positive_electrode_thickness_m; +double positive_foil_thickness_m; + +double LiC6_inc,LiC6_abs; +double LiFePO4_inc,LiFePO4_abs; + + +// Remember to add generated include declare section +%include "./generated_includes/battery_stack_declare.c" + +double battery_width; +double battery_depth; +double negative_foil_thickness_um; +double negative_electrode_thickness_um; +double seperator_thickness_um; +double positive_electrode_thickness_um; +double positive_foil_thickness_um; +double end_safety; + +double sample_xoff ; /* Sample x offset */ +double det_w = 0.10; +double det_h = 0.10; +double sample_x=0.10; +double sample_y=0.10; +double sigma_inc=1e-4;/*Smallest possible value close to 0 where the absorption XS is still correctly calculated in the Incoherent component*/ +double sqrt2=1.414214; +double frac_interact=1e-6; // set to something close to zero since we don't want to look at inchorent scattering. But do not set to 0 since then the scattering from sigma_inc will be considered + +double sigma_abs=5.08; +double Vc=13.827; +double sample_z=0.01; + +double Rota=90; +%} + +INITIALIZE +%{ + + +sample_xoff = sample_x/2*sqrt(2); /* Sample x offset */ + +if (sample_used == 1){Rota = 0;} + +battery_width=0.02; +battery_depth=0.01; +negative_foil_thickness_um=100; +negative_electrode_thickness_um=150; +seperator_thickness_um=80; +positive_electrode_thickness_um=190; +positive_foil_thickness_um=95; +end_safety=0.0001; + +negative_foil_thickness_m=negative_foil_thickness_um * 1E-6; +negative_electrode_thickness_m=negative_electrode_thickness_um * 1E-6; +seperator_thickness_m=seperator_thickness_um * 1E-6; +positive_electrode_thickness_m=positive_electrode_thickness_um * 1E-6; +positive_foil_thickness_m=positive_foil_thickness_um * 1E-6; + +// Calculate layer thickness +thickness_one_layer_um=2*negative_electrode_thickness_um+negative_foil_thickness_um+2*seperator_thickness_um+2*positive_electrode_thickness_um+positive_foil_thickness_um; +thickness_one_layer_m = thickness_one_layer_um * 1E-6; + +thickness_all_layers_um=number_of_layers*thickness_one_layer_um; + +// Add extra layer of seperator on top +battery_thickness_um = thickness_all_layers_um + seperator_thickness_um; +battery_thickness_m = battery_thickness_um * 1E-6; + + + +// Li content in LiC6 part depends on charge level, and thus do the cross sections for incoherent / absorption + +//LiC6 attenuation factors (inc,abs) (1.5562,118.5159) +//C6 attenuation factors (inc,abs) (0.0113,0.0397) + +LiC6_inc = 0.0113 + battery_charge*(1.5562-0.0113); +LiC6_abs = 0.0397 + battery_charge*(118.5159-0.0397); + +//LiFePO4 attenuation factors (inc,abs) (1.8253,100.6390) +//FePO4 attenuation factors (inc,abs) (0.0221,0.43554) + +LiFePO4_inc = 1.8253 - battery_charge*(1.8253-0.0221); +LiFePO4_abs = 100.6390 - battery_charge*(100.6390-0.43554); + + +// Remember to add generated include initialize section +%include "./generated_includes/battery_stack_initialize.c" + + + + + + +%} + +TRACE + +COMPONENT init = Union_init() +AT (0,0,0) ABSOLUTE + +// For testing +COMPONENT Copper_Incoherent = Incoherent_process(sigma=4.6701, packing_factor=1, unit_cell_volume=100,interact_fraction=-1) +AT (0,0,0) ABSOLUTE + +COMPONENT Copper_Powder = Powder_process(reflections="Cu.laz") +AT (0,0,0) ABSOLUTE + +COMPONENT Copper = Union_make_material(my_absorption= 32.0961,process_string="Copper_Incoherent,Copper_Powder") +AT (0,0,0) ABSOLUTE + + +// May update to a cathode mix? +COMPONENT LiC6_incoherent = Incoherent_process(sigma=LiC6_inc, packing_factor=1, unit_cell_volume=100,interact_fraction=-1) +AT (0,0,0) ABSOLUTE + +COMPONENT LiC6_fake_powder = Powder_process(reflections="C_battery.laz") + //COMPONENT LiC6_fake_powder = Powder_battery_process(reflections="C_battery.laz",temperature=300,charge_level=battery_charge) +AT (0,0,0) ABSOLUTE + +COMPONENT LiC6 = Union_make_material(my_absorption=LiC6_abs,process_string="LiC6_incoherent,LiC6_fake_powder") +AT (0,0,0) ABSOLUTE + +COMPONENT POE_incoherent = Incoherent_process(sigma=476.7338, packing_factor=1, unit_cell_volume=100,interact_fraction=-1) +AT (0,0,0) ABSOLUTE + +COMPONENT Electrolyte = Union_make_material(my_absorption=1.9862,process_string="POE_incoherent") +AT (0,0,0) ABSOLUTE + +// May update to annode mix? +COMPONENT LiFePO4_incoherent = Incoherent_process(sigma=LiFePO4_inc, packing_factor=1, unit_cell_volume=100,interact_fraction=-1) +AT (0,0,0) ABSOLUTE + +COMPONENT LiFePO4_powder = Powder_process(reflections="LiFePO4.lau") +AT (0,0,0) ABSOLUTE + +COMPONENT LiFePO4 = Union_make_material(my_absorption=LiFePO4_abs,process_string="LiFePO4_incoherent,LiFePO4_powder") +AT (0,0,0) ABSOLUTE + + +COMPONENT Aluminum_incoherent = Incoherent_process(sigma=0.0494, packing_factor=1, unit_cell_volume=100,interact_fraction=-1) +AT (0,0,0) ABSOLUTE + +COMPONENT Aluminum_Powder = Powder_process(reflections="Al.laz") +AT (0,0,0) ABSOLUTE + +COMPONENT Aluminum = Union_make_material(my_absorption=1.3920,process_string="Aluminum_incoherent,Aluminum_Powder") +AT (0,0,0) ABSOLUTE + + + + + +COMPONENT Origin = Progress_bar() +AT (0,0,0) ABSOLUTE + +COMPONENT source = Source_gen( + dist = L0, focus_xw = D, focus_yh = D, lambda0 = 1.798, + dlambda = 1, I1 = 1, yheight = 0.1, xwidth = 0.1, + target_index = 1) + AT (0, 0, 0) RELATIVE Origin + +COMPONENT pinhole = Slit( + radius = D/2) + AT (0, 0, L0) RELATIVE source + +COMPONENT incoherent = Incoherent( + xwidth=1, + yheight=1, + zdepth=0.001, + target_z=L+l+battery_depth, + focus_xw = 0.006, + focus_yh=battery_width*1.1, + sigma_abs=0.0001, + sigma_inc=0.0001, + Vc=1) +AT (0, 0, 0.001) RELATIVE PREVIOUS + +COMPONENT samplearm = Arm() +AT (0,0,L) RELATIVE pinhole +ROTATED (0,0,Rota) RELATIVE pinhole + +%include "./generated_includes/battery_stack_trace.c" + + + +COMPONENT battery = Union_master() +WHEN(sample_used==0) +AT (0,0,0) RELATIVE samplearm +ROTATED (0, 0, 0) RELATIVE samplearm + +COMPONENT Stop = Union_stop() +AT (0,0,0) RELATIVE samplearm + +COMPONENT edge_sample = Incoherent( + xwidth = sample_x, yheight = sample_y, zdepth = sample_z, + target_x = det_w, target_y = det_h, target_index = 1, + sigma_abs = sigma_abs, sigma_inc = sigma_inc, Vc = Vc, p_interact=frac_interact) + WHEN(sample_used==1) + AT (sample_x/2, 0, 0) RELATIVE samplearm + ROTATED (0, 0, 0) RELATIVE samplearm + + +COMPONENT PSD_1cm_detector_50mum = PSD_monitor( + xwidth = 0.006, yheight=battery_width, filename="2D_PSD_detector", restore_neutron=1,nx=500,ny=200) + AT (0, 0, L+l+battery_depth) RELATIVE pinhole + + +COMPONENT edge_monitor_50mum = PSDlin_monitor(xwidth= 0.006,yheight=battery_width,nbins=500, filename="edge_monitor") +AT (0, 0, L+l+0.0001) RELATIVE pinhole + + +COMPONENT edge_monitor_diff = PSDlin_diff_monitor(xmin=-0.00031,xmax=0.00026,yheight =0.02,nx=50, filename="edge_monitor_zoom") +AT (0, 0, L+l+0.0002) RELATIVE pinhole + + + +END + + + + + + + + + + + + + diff --git a/mcstas-comps/examples/elearning/Radiography_Lithium_Battery/generated_includes/battery_stack_declare.c b/mcstas-comps/examples/elearning/Radiography_Lithium_Battery/generated_includes/battery_stack_declare.c new file mode 100644 index 0000000000..f8c8ea9d29 --- /dev/null +++ b/mcstas-comps/examples/elearning/Radiography_Lithium_Battery/generated_includes/battery_stack_declare.c @@ -0,0 +1,9 @@ +// declare section for battery_stack +double number_of_layers = 10.000000; +double positive_foil_center[10]; +double positive_foil_offset_um; +double positive_foil_offset_m; +double negative_foil_center[10]; +double negative_foil_offset_um; +double negative_foil_offset_m; +int counter; diff --git a/mcstas-comps/examples/elearning/Radiography_Lithium_Battery/generated_includes/battery_stack_initialize.c b/mcstas-comps/examples/elearning/Radiography_Lithium_Battery/generated_includes/battery_stack_initialize.c new file mode 100644 index 0000000000..27608ce2f7 --- /dev/null +++ b/mcstas-comps/examples/elearning/Radiography_Lithium_Battery/generated_includes/battery_stack_initialize.c @@ -0,0 +1,9 @@ +// Start of initialize for generated battery_stack +positive_foil_offset_um = seperator_thickness_um + positive_electrode_thickness_um + 0.5*positive_foil_thickness_um; +negative_foil_offset_um = 2.0*seperator_thickness_um + 2.0*positive_electrode_thickness_um + positive_foil_thickness_um + negative_electrode_thickness_um + 0.5*negative_foil_thickness_um; +positive_foil_offset_m = positive_foil_offset_um * 1E-6; +negative_foil_offset_m = negative_foil_offset_um * 1E-6; +for (counter=0;counterPaNOSC e-learning portal +* +* %End +*******************************************************************************/ + +DEFINE INSTRUMENT Radiography_Sword(int chopper_mode=5, Lambda=0, int Sample=1, pinhole_diameter=0.1 ,pinhole_detector_distance=10.0,pinhole_sample_distance=9, X_sample_pos=0.0,Y_sample_pos=0.0, angle=0, Zoom=1) +SHELL " tar -xzf Filters.tgz " + +DECLARE +%{ +double sword_height; +double rust_thickness; +double blade_mask_radius; +double blade_tip_mask_radius; +double cut_radius; +double cut_depth; +double sword_depth; +double sword_width; +double blade_start_width; +double blade_top_width; +double blade_tip_start_width; +double core_width_top; +double core_side_top_length; +double core_width_bottom; +double core_side_bottom_length; +double width_angle; +double cut_angle; +double radius_multiply; +double tip_x_multiplier; + +double tip_height; + +double blade_angle_deg; +double blade_angle_tip_deg; + +char rust_string[128]; +char spacial_resolution[128]; +char wavelength_spectrum[128]; +int rust_used; +double Fe3O4_content; +double Fe2O3_content; +double FeOOH_content; +double mixture; + +double Dlambda; +double L_min; +double L_max; +%} + +INITIALIZE +%{ + +rust_used=1; +Fe3O4_content = 0.34; +Fe2O3_content = 0.33; +FeOOH_content = 0.33; +mixture=0.1; + + +sword_width = 0.06; +blade_start_width = 0.032; +sword_depth = 0.015/2.0; +sword_height = 0.6; +rust_thickness = 0.002; +blade_mask_radius = 0.07; +cut_depth = 0.002/1.5; +cut_radius = (0.5*blade_start_width*0.5*blade_start_width+cut_depth*cut_depth)/2.0/cut_depth; +core_width_top = 0.032; +core_side_top_length = core_width_top/sqrt(2); +core_width_bottom = 0.0404; +width_angle = 1.0/8.0; +cut_angle = 1.0/6.0; +blade_tip_start_width = -0.0; +blade_tip_mask_radius = 0.07; + + + +core_side_bottom_length = core_width_bottom/sqrt(2); + + + +tip_height = 0.21; +tip_x_multiplier = -0.5; +radius_multiply = 1.0; + +// Calculate sword slope +blade_angle_deg = 180/3.14159*atan((core_width_bottom-core_width_top)/sword_height); +blade_angle_tip_deg = 180/3.14159*atan((0.8*core_width_top)/tip_height); + +// change in width +blade_top_width = blade_start_width - 2.0*(core_width_bottom-core_width_top); + + +if (rust_used == 0){sprintf(rust_string, "Fe3O4");} +if (rust_used == 1){sprintf(rust_string, "Fe2O3");} +if (rust_used == 2){sprintf(rust_string, "FeOOH");} +if (rust_used == 3){sprintf(rust_string, "iron_mix");} +if (rust_used == 4){sprintf(rust_string, "Fe_alpha");} +if (rust_used == 5){sprintf(rust_string, "rust_mix");} + + +if (chopper_mode == 0){sprintf(wavelength_spectrum, "Filters/I_lambda_C0.dat"); Dlambda = 0.1;} +if (chopper_mode == 1){sprintf(wavelength_spectrum, "Filters/I_lambda_C1.dat"); Dlambda = 0.05;} +if (chopper_mode == 2){sprintf(wavelength_spectrum, "Filters/I_lambda_C2.dat"); Dlambda = 0.04;} +if (chopper_mode == 3){sprintf(wavelength_spectrum, "Filters/I_lambda_C3.dat"); Dlambda = 0.03;} +if (chopper_mode == 4){sprintf(wavelength_spectrum, "Filters/I_lambda_C4.dat"); Dlambda = 0.02;} +if (chopper_mode == 5){sprintf(wavelength_spectrum, "Filters/I_lambda_C5.dat"); Dlambda = 0.25;} + + +if (Lambda < 1.0){Lambda=0;} +if (Lambda > 10.0){Lambda=0;} +if (Lambda == 0){ +L_min = 0.0; +L_max = 10.0; +} +else{ +L_min = Lambda-0.1; +L_max = Lambda+0.1; +} + +if (chopper_mode == 5){ +L_min = 0.0; +L_max = 10.0; +} + +if (chopper_mode < 0){chopper_mode=5;} +if (chopper_mode > 5){chopper_mode=5;} + +if (pinhole_detector_distance < 10){pinhole_detector_distance=10;} +if (pinhole_detector_distance > 25){pinhole_detector_distance=25;} + +if (pinhole_sample_distance < 1){pinhole_sample_distance=1;} +if (pinhole_sample_distance > 25){pinhole_sample_distance=25;} + +if (pinhole_diameter < 0.01){pinhole_diameter=0.01;} +if (pinhole_diameter > 0.1){pinhole_diameter=0.1;} + +if (Sample < 0){Sample=0;} +if (Sample > 1){Sample=0;} + +if (Zoom < 1){Zoom=1;} +if (Zoom > 10){Zoom=10;} + +sprintf(spacial_resolution, "Filters/2D_Filter_n600_25m.dat"); + +%} + + + +TRACE + +COMPONENT a1 = Progress_bar() + AT (0,0,0) ABSOLUTE + + +COMPONENT source_gen = Source_gen( + flux_file=wavelength_spectrum, + dist=pinhole_detector_distance+0.01,focus_xw=0.3/Zoom,focus_yh=0.3/Zoom, + Lmin = L_min, + Lmax = L_max, + radius=pinhole_diameter, + verbose=1 + ) +AT (0, 0, 0) RELATIVE a1 + +COMPONENT graph = Arm() +AT (0,0,0.002) RELATIVE a1 +ROTATED (0,0,0) RELATIVE a1 + +COMPONENT Lamb_Dif = Wavelength_Diffuser(dlambda = Dlambda) +AT (0,0,0.003) RELATIVE a1 + +COMPONENT init = Union_init() +AT (0,0,0) ABSOLUTE + +COMPONENT Al_incoherent = Incoherent_process( + sigma=4*0.0082,packing_factor=1,unit_cell_volume=66.4) +AT (0,0,0) ABSOLUTE + +// P1 +COMPONENT Al_powder = Powder_process(reflections="Al.laz") +AT (0,0,0) ABSOLUTE + +COMPONENT Al = Union_make_material( + my_absorption=100*4*0.231/66.4,process_string="Al_incoherent,Al_powder") +AT (0,0,0) ABSOLUTE + +COMPONENT Fe_incoherent = Incoherent_process(sigma=2*0.4,packing_factor=1,unit_cell_volume=24.04) +AT (0,0,0) ABSOLUTE + +COMPONENT Fe_powder = Powder_process(reflections="Fe.laz") +AT (0,0,0) ABSOLUTE + +COMPONENT Fe = Union_make_material(my_absorption=100*2*2.56/24.04) +AT (0,0,0) ABSOLUTE + +COMPONENT Fe_alpha_incoherent = Incoherent_process(sigma=0.80000,packing_factor=1,unit_cell_volume=23.55352) +AT (0,0,0) ABSOLUTE + +COMPONENT Fe_alpha_powder = Powder_process(reflections="alpha_Fe.laz") +AT (0,0,0) ABSOLUTE + +COMPONENT Fe_alpha = Union_make_material(my_absorption=100*5.12000/23.55352) +AT (0,0,0) ABSOLUTE + +COMPONENT cementite_incoherent = Incoherent_process(sigma=4.80398,packing_factor=1,unit_cell_volume=155.15118) +AT (0,0,0) ABSOLUTE + +COMPONENT cementite_powder = Powder_process(reflections="cementite_300K.laz") +AT (0,0,0) ABSOLUTE + +COMPONENT cementite = Union_make_material(my_absorption=100*30.73400/155.15118) +AT (0,0,0) ABSOLUTE + +COMPONENT mix_Fe_alpha_incoherent = Incoherent_process(sigma=0.80000,unit_cell_volume=23.55352,packing_factor=1.0-mixture) +AT (0,0,0) ABSOLUTE + +COMPONENT mix_cementite_incoherent = Incoherent_process(sigma=4.80398,unit_cell_volume=155.15118,packing_factor=mixture) +AT (0,0,0) ABSOLUTE + +COMPONENT mix_Fe_alpha_powder = Powder_process(reflections="alpha_Fe.laz",packing_factor=1.0-mixture) +AT (0,0,0) ABSOLUTE + +COMPONENT mix_cementite_powder = Powder_process(reflections="cementite_300K.laz",packing_factor=mixture) +AT (0,0,0) ABSOLUTE + +COMPONENT iron_mix = Union_make_material(my_absorption=mixture*100*30.73400/155.15118+(1.0-mixture)*100*5.12000/23.55352) +AT (0,0,0) ABSOLUTE + +COMPONENT Fe3O4_incoherent = Incoherent_process( + sigma=2.40639,packing_factor=1,unit_cell_volume=157.15089) +AT (0,0,0) ABSOLUTE + +// P1 +COMPONENT Fe3O4_powder = Powder_process(reflections="Fe3O4_mp-19306_computed.laz") +AT (0,0,0) ABSOLUTE + +COMPONENT Fe3O4 = Union_make_material( + my_absorption=100*15.36152/157.15089,process_string="Fe3O4_incoherent,Fe3O4_powder") +AT (0,0,0) ABSOLUTE + +COMPONENT Fe2O3_incoherent = Incoherent_process( + sigma=4.81438,packing_factor=1,unit_cell_volume=302.72198) +AT (0,0,0) ABSOLUTE + +COMPONENT Fe2O3_powder = Powder_process(reflections="Fe2O3.laz") +AT (0,0,0) ABSOLUTE + +COMPONENT Fe2O3 = Union_make_material( + my_absorption=100*30.72342/302.72198,process_string="Fe2O3_incoherent,Fe2O3_powder") +AT (0,0,0) ABSOLUTE + +COMPONENT FeOOH_incoherent = Incoherent_process( + sigma=322.63895,packing_factor=1,unit_cell_volume=302.72198) +AT (0,0,0) ABSOLUTE + +COMPONENT FeOOH_powder = Powder_process(reflections="FeOOH.laz") +AT (0,0,0) ABSOLUTE + +COMPONENT FeOOH = Union_make_material( + my_absorption=100*11.57192/302.72198,process_string="FeOOH_incoherent,FeOOH_powder") +AT (0,0,0) ABSOLUTE + +// RUS MIX FROM HERE + +COMPONENT Fe3O4_incoherent2 = Incoherent_process( + sigma=2.40639,packing_factor=Fe3O4_content,unit_cell_volume=157.15089) +AT (0,0,0) ABSOLUTE + +COMPONENT Fe3O4_powder2 = Powder_process(reflections="Fe3O4_mp-19306_computed.laz",packing_factor=Fe3O4_content) +AT (0,0,0) ABSOLUTE + +COMPONENT Fe2O3_incoherent2 = Incoherent_process( + sigma=4.81438,packing_factor=Fe2O3_content,unit_cell_volume=302.72198) +AT (0,0,0) ABSOLUTE + +COMPONENT Fe2O3_powder2 = Powder_process(reflections="Fe2O3.laz",packing_factor=Fe2O3_content) +AT (0,0,0) ABSOLUTE + +COMPONENT FeOOH_incoherent2 = Incoherent_process( + sigma=322.63895,packing_factor=FeOOH_content,unit_cell_volume=302.72198) +AT (0,0,0) ABSOLUTE + +COMPONENT FeOOH_powder2 = Powder_process(reflections="FeOOH.laz",packing_factor=FeOOH_content) +AT (0,0,0) ABSOLUTE + +COMPONENT rust_mix = Union_make_material( + my_absorption= Fe3O4_content*100*15.36152/157.15089 + Fe2O3_content*100*30.72342/302.72198 + FeOOH_content*100*11.57192/302.72198, + process_string="Fe3O4_incoherent2,Fe3O4_powder2,Fe2O3_incoherent2,Fe2O3_powder2,FeOOH_incoherent2,FeOOH_powder2") +AT (0,0,0) ABSOLUTE + + +// RUS MIX FeOOHHigh FROM HERE + +COMPONENT Fe3O4_incoherent3 = Incoherent_process( + sigma=2.40639,packing_factor=0.25,unit_cell_volume=157.15089) +AT (0,0,0) ABSOLUTE + +COMPONENT Fe3O4_powder3 = Powder_process(reflections="Fe3O4_mp-19306_computed.laz",packing_factor=0.25) +AT (0,0,0) ABSOLUTE + +COMPONENT Fe2O3_incoherent3 = Incoherent_process( + sigma=4.81438,packing_factor=0.25,unit_cell_volume=302.72198) +AT (0,0,0) ABSOLUTE + +COMPONENT Fe2O3_powder3 = Powder_process(reflections="Fe2O3.laz",packing_factor=0.25) +AT (0,0,0) ABSOLUTE + +COMPONENT FeOOH_incoherent3 = Incoherent_process( + sigma=322.63895,packing_factor=0.5,unit_cell_volume=302.72198) +AT (0,0,0) ABSOLUTE + +COMPONENT FeOOH_powder3 = Powder_process(reflections="FeOOH.laz",packing_factor=0.5) +AT (0,0,0) ABSOLUTE + +COMPONENT rust_mix_FeOOH_High = Union_make_material( + my_absorption= 0.25*100*15.36152/157.15089 + 0.25*100*30.72342/302.72198 + 0.5*100*11.57192/302.72198, + process_string="Fe3O4_incoherent2,Fe3O4_powder2,Fe2O3_incoherent2,Fe2O3_powder2,FeOOH_incoherent2,FeOOH_powder2") +AT (0,0,0) ABSOLUTE + + +// RUS MIX Fe3O4High FROM HERE + +COMPONENT Fe3O4_incoherent4 = Incoherent_process( + sigma=2.40639,packing_factor=0.5,unit_cell_volume=157.15089) +AT (0,0,0) ABSOLUTE + +COMPONENT Fe3O4_powder4 = Powder_process(reflections="Fe3O4_mp-19306_computed.laz",packing_factor=0.25) +AT (0,0,0) ABSOLUTE + +COMPONENT Fe2O3_incoherent4 = Incoherent_process( + sigma=4.81438,packing_factor=0.25,unit_cell_volume=302.72198) +AT (0,0,0) ABSOLUTE + +COMPONENT Fe2O3_powder4 = Powder_process(reflections="Fe2O3.laz",packing_factor=0.25) +AT (0,0,0) ABSOLUTE + +COMPONENT FeOOH_incoherent4 = Incoherent_process( + sigma=322.63895,packing_factor=0.25,unit_cell_volume=302.72198) +AT (0,0,0) ABSOLUTE + +COMPONENT FeOOH_powder4 = Powder_process(reflections="FeOOH.laz",packing_factor=0.5) +AT (0,0,0) ABSOLUTE + +COMPONENT rust_mix_Fe3O4_High = Union_make_material( + my_absorption= 0.5*100*15.36152/157.15089 + 0.25*100*30.72342/302.72198 + 0.25*100*11.57192/302.72198, + process_string="Fe3O4_incoherent2,Fe3O4_powder2,Fe2O3_incoherent2,Fe2O3_powder2,FeOOH_incoherent2,FeOOH_powder2") +AT (0,0,0) ABSOLUTE + + +// TO HERE + +COMPONENT Turn_table_center = Arm() +AT (X_sample_pos,Y_sample_pos,pinhole_sample_distance) RELATIVE graph +ROTATED (0,angle,0) RELATIVE graph + +COMPONENT object_center = Arm() +//AT (0,-0.02,0) RELATIVE Turn_table_center +AT (0,0,0) RELATIVE Turn_table_center +ROTATED (0,0,0) RELATIVE Turn_table_center + + +COMPONENT blade_rust_side_1 = Union_sphere( + radius=0.1, + material_string="FeOOH",priority=100) +AT (sword_width+0.065,-0.065,0) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT blade_rust_side_2 = Union_sphere( + radius=0.10001, + material_string="FeOOH",priority=99) +AT (sword_width+0.068,0.065001,0) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT blade_rust_side_3 = Union_sphere( + radius=0.10002, + material_string="FeOOH",priority=98) +AT (sword_width+0.06,0.0,0) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT blade_iron_side_1 = Union_box( + xwidth=0.12002,yheight=sword_height+0.0002,zdepth=sword_depth*2.0+0.0002,material_string="iron_mix",priority=90) +AT (0.062,0,0) RELATIVE object_center + +COMPONENT blade_mask_1 = Union_cylinder( + radius=radius_multiply*blade_mask_radius, + yheight=sword_height+0.10001, + mask_string="blade_rust_side_1,blade_rust_side_2,blade_rust_side_3,blade_iron_side_1",priority=0, + mask_setting="All") +AT (blade_start_width*0.5,0,blade_mask_radius-sword_depth*0.5) RELATIVE object_center +ROTATED (width_angle,0,blade_angle_deg) RELATIVE object_center + +COMPONENT blade_mask_2 = Union_cylinder( + radius=radius_multiply*blade_mask_radius, + yheight=sword_height+0.10002, + mask_string="blade_rust_side_1,blade_rust_side_2,blade_rust_side_3,blade_iron_side_1",priority=0, + mask_setting="All") +AT (blade_start_width*0.5,0,-blade_mask_radius+sword_depth*0.5) RELATIVE object_center +ROTATED (-width_angle,0,blade_angle_deg) RELATIVE object_center + +COMPONENT blade_mask_25 = Union_box( + xwidth=0.6,yheight=sword_height+0.0001,zdepth=sword_depth*3.0+0.0001, mask_string="blade_rust_side_1,blade_rust_side_2,blade_rust_side_3,blade_iron_side_1",priority=0, + mask_setting="All") +AT (blade_start_width,0,0) RELATIVE object_center +ROTATED (width_angle,0,blade_angle_deg) RELATIVE object_center + +COMPONENT blade_rust_iron_core_side_1 = Union_box( + xwidth=0.12001,yheight=sword_height+0.0001,zdepth=sword_depth*2.0+0.0001,material_string="iron_mix",priority=200) +AT (0.062,0,0) RELATIVE object_center + +COMPONENT rust_mask_1 = Union_cylinder( + radius=blade_mask_radius*0.98, + yheight=0.5*sword_height+0.10001, + mask_string="blade_rust_iron_core_side_1",priority=0, + mask_setting="All") +AT (blade_start_width*0.5,0,blade_mask_radius-sword_depth*0.5) RELATIVE object_center +ROTATED (width_angle,0,blade_angle_deg) RELATIVE object_center + +COMPONENT rust_mask_2 = Union_cylinder( + radius=blade_mask_radius*0.98, + yheight=0.5*sword_height+0.10002, + mask_string="blade_rust_iron_core_side_1",priority=0, + mask_setting="All") +AT (blade_start_width*0.5,0,-blade_mask_radius+sword_depth*0.5) RELATIVE object_center +ROTATED (-width_angle,0,blade_angle_deg) RELATIVE object_center + + + + + +COMPONENT blade_iron_side_2 = Union_box( + xwidth=0.12,yheight=sword_height,zdepth=sword_depth*2.0,material_string="iron_mix",priority=101) +AT (-0.061,0,0) RELATIVE object_center + +COMPONENT blade_mask_3 = Union_cylinder( + radius=radius_multiply*blade_mask_radius, + yheight=sword_height+0.10003, + mask_string="blade_iron_side_2",priority=0, + mask_setting="All") +AT (-blade_start_width*0.5,0,blade_mask_radius-sword_depth*0.5) RELATIVE object_center +ROTATED (width_angle,0,-blade_angle_deg) RELATIVE object_center + +COMPONENT blade_mask_4 = Union_cylinder( + radius=radius_multiply*blade_mask_radius, + yheight=sword_height+0.10004, + mask_string="blade_iron_side_2",priority=0, + mask_setting="All") +AT (-blade_start_width*0.5,0,-blade_mask_radius+sword_depth*0.5) RELATIVE object_center +ROTATED (-width_angle,0,-blade_angle_deg) RELATIVE object_center + +COMPONENT rust_core = Union_box( + xwidth=core_side_bottom_length,xwidth2=core_side_top_length, + yheight=core_side_bottom_length,yheight2=core_side_top_length, + zdepth=sword_height-0.0001, + material_string=rust_string,priority=202) +AT (0,0,0) RELATIVE object_center +ROTATED (-90,0,45) RELATIVE object_center + +COMPONENT hard_core = Union_box( + xwidth=core_side_bottom_length-rust_thickness*2.0,xwidth2=core_side_top_length-rust_thickness*2.0, + yheight=core_side_bottom_length-rust_thickness*2.0,yheight2=core_side_top_length-rust_thickness*2.0, + zdepth=sword_height-0.0002, + material_string="iron_mix",priority=203) +AT (0,0,0) RELATIVE object_center +ROTATED (-90,0,45) RELATIVE object_center + +COMPONENT side_cut_1 = Union_cylinder( + radius=cut_radius, + yheight=sword_height+2*tip_height+0.2, + material_string="Vacuum",priority=1000) +AT (0,0,cut_radius+sword_depth*0.5-cut_depth+0.0001) RELATIVE object_center +ROTATED (-cut_angle+0.00001,0,0) RELATIVE object_center + +COMPONENT side_cut_2 = Union_cylinder( + radius=cut_radius, + yheight=sword_height+2*tip_height+0.1, + material_string="Vacuum",priority=1001) +AT (0,0,-cut_radius-sword_depth*0.5+cut_depth+0.0001) RELATIVE object_center +ROTATED (cut_angle+0.00002,0,0) RELATIVE object_center + + + +// Tip of the sword +COMPONENT blade_iron_side_tip_1 = Union_box( + xwidth=0.12-0.0002,yheight=tip_height,zdepth=sword_depth*2.0-0.001,material_string="iron_mix",priority=300) +AT (0.06,sword_height*0.5+tip_height*0.5-0.0001,0) RELATIVE object_center + +COMPONENT blade_mask_tip_1 = Union_cylinder( + radius=blade_tip_mask_radius, + yheight=tip_height+0.10001, + mask_string="blade_iron_side_tip_1",priority=0, + mask_setting="All") +AT (blade_top_width*0.5*tip_x_multiplier,sword_height*0.5+tip_height*0.5-0.0001,blade_tip_mask_radius-sword_depth*0.5*0.8) RELATIVE object_center +ROTATED (2.5*width_angle,0,blade_angle_tip_deg) RELATIVE object_center + +COMPONENT blade_mask_tip_2 = Union_cylinder( + radius=blade_tip_mask_radius, + yheight=tip_height+0.10002, + mask_string="blade_iron_side_tip_1",priority=0, + mask_setting="All") +AT (blade_top_width*0.5*tip_x_multiplier,sword_height*0.5+tip_height*0.5-0.0001,-blade_tip_mask_radius+sword_depth*0.5*0.8) RELATIVE object_center +ROTATED (-2.5*width_angle,0,blade_angle_tip_deg) RELATIVE object_center + +COMPONENT blade_rust_side_tip_2 = Union_sphere( + radius=0.044, + material_string="Fe2O3",priority=291) +AT (-0.88*sword_width,0.5*sword_height+0.5*tip_height,0) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT blade_rust_side_tip_3 = Union_sphere( + radius=0.044, + material_string="Fe2O3",priority=292) +AT (-0.83*sword_width,0.55*sword_height+0.5*tip_height,0) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT blade_rust_side_tip_4 = Union_sphere( + radius=0.045, + material_string="Fe2O3",priority=293) +AT (-0.96*sword_width,0.45*sword_height+0.5*tip_height,0) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT blade_iron_side_tip_2 = Union_box( + xwidth=0.12-0.0002,yheight=tip_height,zdepth=sword_depth*2.0-0.001,material_string="iron_mix",priority=290) +AT (-0.06,sword_height*0.5+tip_height*0.5-0.0001,0) RELATIVE object_center + +COMPONENT blade_mask_tip_3 = Union_cylinder( + radius=blade_tip_mask_radius, + yheight=tip_height+0.10003, + mask_string="blade_iron_side_tip_2,blade_rust_side_tip_3,blade_rust_side_tip_4,blade_rust_side_tip_2",priority=0, + mask_setting="All") +AT (-blade_top_width*0.5*tip_x_multiplier,sword_height*0.5+tip_height*0.5-0.0001,blade_tip_mask_radius-sword_depth*0.5*0.8) RELATIVE object_center +ROTATED (2.5*width_angle,0,-blade_angle_tip_deg) RELATIVE object_center + +COMPONENT blade_mask_tip_4 = Union_cylinder( + radius=blade_tip_mask_radius, + yheight=tip_height+0.10004, + mask_string="blade_iron_side_tip_2,blade_rust_side_tip_3,blade_rust_side_tip_4,blade_rust_side_tip_2",priority=0, + mask_setting="All") +AT (-blade_top_width*0.5*tip_x_multiplier,sword_height*0.5+tip_height*0.5-0.0001,-blade_tip_mask_radius+sword_depth*0.5*0.8) RELATIVE object_center +ROTATED (-2.5*width_angle,0,-blade_angle_tip_deg) RELATIVE object_center + +COMPONENT blade_side_iron_core_tip_2 = Union_box( + xwidth=0.12-0.0003,yheight=tip_height+0.0001,zdepth=sword_depth*2.0-0.001,material_string="iron_mix",priority=301) +AT (-0.06,sword_height*0.5+tip_height*0.5+0.0001,0) RELATIVE object_center + +COMPONENT blade_mask_tip_5 = Union_cylinder( + radius=blade_tip_mask_radius*0.99, + yheight=0.75*tip_height+0.0003, + mask_string="blade_side_iron_core_tip_2",priority=0, + mask_setting="All") +AT (-blade_top_width*0.5*tip_x_multiplier,sword_height*0.5+tip_height*0.5-0.0001,blade_tip_mask_radius-sword_depth*0.5*0.8) RELATIVE object_center +ROTATED (2.5*width_angle,0,-blade_angle_tip_deg) RELATIVE object_center + +COMPONENT blade_mask_tip_6 = Union_cylinder( + radius=blade_tip_mask_radius*0.99, + yheight=0.75*tip_height+0.0002, + mask_string="blade_side_iron_core_tip_2",priority=0, + mask_setting="All") +AT (-blade_top_width*0.5*tip_x_multiplier,sword_height*0.5+tip_height*0.5-0.0001,-blade_tip_mask_radius+sword_depth*0.5*0.8) RELATIVE object_center +ROTATED (-2.5*width_angle,0,-blade_angle_tip_deg) RELATIVE object_center + +COMPONENT rust_core_tip = Union_box( + xwidth=core_side_top_length-0.001,xwidth2=2.0*rust_thickness+0.0001, + yheight=core_side_top_length-0.001,yheight2=2.0*rust_thickness+0.0001, + zdepth=tip_height-0.05, + material_string=rust_string,priority=302) +AT (0,sword_height*0.5+(tip_height-0.05)*0.5-0.0003,0) RELATIVE object_center +ROTATED (-90,0,45) RELATIVE object_center + +COMPONENT hard_core_tip = Union_box( + xwidth=core_side_top_length-rust_thickness*2.0-0.001,xwidth2=0.0001, + yheight=core_side_top_length-rust_thickness*2.0-0.001,yheight2=0.0001, + zdepth=tip_height-0.05, + material_string="iron_mix",priority=303) +AT (0,sword_height*0.5+(tip_height-0.05)*0.5-0.0001,0) RELATIVE object_center +ROTATED (-90,sword_height*0.5-0.0001,45) RELATIVE object_center + + +// Handle + + +COMPONENT left_blade_guard = Union_box( + xwidth=0.03,xwidth2=0.02, + yheight=0.045,yheight2=0.02, + zdepth=0.09, + material_string="iron_mix",priority=1050) +AT (0.0451,-sword_height*0.5-0.015,0) RELATIVE object_center +ROTATED (0,90,0) RELATIVE object_center + +COMPONENT right_blade_guard = Union_box( + xwidth=0.03,xwidth2=0.02, + yheight=0.045,yheight2=0.02, + zdepth=0.09, + material_string="iron_mix",priority=1051) +AT (-0.0451,-sword_height*0.5-0.015,0) RELATIVE object_center +ROTATED (0,-90,0) RELATIVE object_center + +COMPONENT handle = Union_cylinder( + radius=0.02, + yheight=0.15, + material_string="iron_mix",priority=1052) +AT (0,-sword_height*0.5-0.03-0.15*0.5,0) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT handle_end = Union_sphere( + radius=0.03, + material_string="iron_mix",priority=1053) +AT (0,-sword_height*0.5-0.03-0.15,0) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +// Sample Mount + +COMPONENT sample_mount = Union_box( + xwidth=sword_width*0.5, + yheight=sword_height*1.5, + zdepth=0.01, + material_string="Al",priority=10000) +AT (-sword_width*0.20,sword_height*0.3,-sword_depth*0.50-0.0075) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT Holder_1 = Union_box( + xwidth=sword_width*3,xwidth2=sword_width*3, + yheight=0.04,yheight2=0.04, + zdepth=sword_depth*3, + material_string="Al",priority=10002) +AT (0,0.0,0) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT sample_holder_1_mask_1 = Union_box( + xwidth=0.005,yheight=0.02,zdepth=0.0085*2, mask_string="Holder_1",priority=0, + mask_setting="Any") +AT (0.042,0.0,0) RELATIVE object_center +ROTATED (0,0.0,0) RELATIVE object_center + +COMPONENT sample_holder_1_mask_2 = Union_box( + xwidth=0.005,yheight=0.02,zdepth=0.0085*2, mask_string="Holder_1",priority=0, + mask_setting="Any") +AT (-0.042,0.0,0) RELATIVE object_center +ROTATED (0,0.0,0) RELATIVE object_center + +COMPONENT sample_holder_1_mask_3 = Union_box( + xwidth=0.09,yheight=0.02,zdepth=0.005, mask_string="Holder_1",priority=0, + mask_setting="Any") +AT (0,0.0,0.0065) RELATIVE object_center +ROTATED (0,0.0,0) RELATIVE object_center + +COMPONENT sample_holder_1_mask_4 = Union_box( + xwidth=0.09,yheight=0.02,zdepth=0.005, mask_string="Holder_1",priority=0, + mask_setting="Any") +AT (0,0.0,-0.0065) RELATIVE object_center +ROTATED (0,0.0,0) RELATIVE object_center + + + +COMPONENT Holder_2 = Union_box( + xwidth=sword_width*3,xwidth2=sword_width*3, + yheight=0.04,yheight2=0.04, + zdepth=sword_depth*3, + material_string="Al",priority=10003) +AT (0,0.25,0) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT sample_holder_2_mask_1 = Union_box( + xwidth=0.005,yheight=0.02,zdepth=sword_depth*2.0, mask_string="Holder_2",priority=0, + mask_setting="Any") +AT (0.036,0.25,0) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT sample_holder_2_mask_2 = Union_box( + xwidth=0.005,yheight=0.02,zdepth=sword_depth*2.0, mask_string="Holder_2",priority=0, + mask_setting="Any") +AT (-0.036,0.25,0) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT sample_holder_2_mask_3 = Union_box( + xwidth=0.078,yheight=0.02,zdepth=0.005, mask_string="Holder_2",priority=0, + mask_setting="Any") +AT (0,0.25,0.0055) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT sample_holder_2_mask_4 = Union_box( + xwidth=0.078,yheight=0.02,zdepth=0.005, mask_string="Holder_2",priority=0, + mask_setting="Any") +AT (0,0.25,-0.0055) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + + + +COMPONENT Holder_3 = Union_box( + xwidth=sword_width*3.0,xwidth2=sword_width*1.52, + yheight=0.04,yheight2=0.04, + zdepth=sword_depth*3.0, + material_string="Al",priority=10004) +AT (0,-0.25,0) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT sample_holder_3_mask_1 = Union_box( + xwidth=0.005,yheight=0.02,zdepth=sword_depth*1.9, mask_string="Holder_3",priority=0, + mask_setting="Any") +AT (0.047,-0.25,0) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT sample_holder_3_mask_2 = Union_box( + xwidth=0.005,yheight=0.02,zdepth=sword_depth*1.9, mask_string="Holder_3",priority=0, + mask_setting="Any") +AT (-0.047,-0.25,0) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT sample_holder_3_mask_3 = Union_box( + xwidth=0.1,yheight=0.02,zdepth=0.005, mask_string="Holder_3",priority=0, + mask_setting="Any") +AT (0,-0.25,0.007) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + +COMPONENT sample_holder_3_mask_4 = Union_box( + xwidth=0.1,yheight=0.02,zdepth=0.005, mask_string="Holder_3",priority=0, + mask_setting="Any") +AT (0,-0.25,-0.007) RELATIVE object_center +ROTATED (0,0,0) RELATIVE object_center + + + + + +COMPONENT detector_exit = Union_box( + xwidth=0.3,yheight=0.3,zdepth=0.101,material_string="Exit",priority=10000000) + AT (0,0,pinhole_detector_distance+0.05) RELATIVE graph + +COMPONENT Sword = Union_master() +WHEN (Sample==1) +AT(0,0,0) RELATIVE a1 +ROTATED(0,0,0) RELATIVE a1 + +COMPONENT Stop = Union_stop() +AT(0,0,0) RELATIVE a1 + +COMPONENT screen = PSD_monitor_Filter(xwidth=0.3,yheight=0.3,nx=300,ny=300,filename="absoprtion_picture.dat",restore_neutron=0, + TwoD_filename=spacial_resolution,apply_xy_filter=1,filter_pixels=600, + pinhole_filter_distance = 25.025, pinhole_detector_distance=pinhole_detector_distance,smoothing=3.0,zoom=Zoom) + AT (0,0,pinhole_detector_distance) RELATIVE graph + + +COMPONENT L_monitor = L_monitor(xwidth=1,yheight=1,filename="I_lambda.dat",Lmin=0,Lmax=10,restore_neutron=1,nL=200) +AT (0.0,0.0,pinhole_detector_distance) RELATIVE screen + + + + + +END + diff --git a/mcstas-comps/examples/elearning/Radiography_Sword/Radiography_Sword.png b/mcstas-comps/examples/elearning/Radiography_Sword/Radiography_Sword.png new file mode 100644 index 0000000000..5ecd618b67 Binary files /dev/null and b/mcstas-comps/examples/elearning/Radiography_Sword/Radiography_Sword.png differ diff --git a/mcstas-comps/monitors/PSDlin_diff_monitor.comp b/mcstas-comps/monitors/PSDlin_diff_monitor.comp index d17df3afc0..6bcfd432c6 100644 --- a/mcstas-comps/monitors/PSDlin_diff_monitor.comp +++ b/mcstas-comps/monitors/PSDlin_diff_monitor.comp @@ -117,7 +117,7 @@ SAVE %{ int i; if (!nowritefile) { - double mean; + double mean=0; for (i = 0; i < nx - 1; i++) { PSDdiff_N[i] = PSDlin_N[i] + PSDlin_N[i + 1]; PSDdiff_p[i] = fabs (PSDlin_p[i + 1] - PSDlin_p[i]);