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willend merged 2 commits into from
Jun 29, 2026
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H frielinghaus SANS_benchmark2 input files #2536

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c5a3a97
Add datafiles for SANS_benchmark2 component: Human semrum albumin and…
willend Jun 25, 2026
df4b84f
Add model list to instr header
willend Jun 29, 2026
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52 changes: 52 additions & 0 deletions mcstas-comps/examples/FZ_Juelich/FZJ_BenchmarkSfin2/Apoferritin.txt
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Dif/Atom/Shape/Bord 1bfr.pdb Dro: 0.6404 Ra: 1.6172 Rg: 0.00 Vtot: 562316.
0.000000E+00 0.327771E+09 0.288003E+09 0.129677E+10 0.875360E+06
0.100000E-01 0.300265E+09 0.263447E+09 0.118575E+10 0.766483E+06
0.200000E-01 0.228730E+09 0.199826E+09 0.898183E+09 0.503922E+06
0.300000E-01 0.140196E+09 0.121615E+09 0.544948E+09 0.226356E+06
0.400000E-01 0.637212E+08 0.547504E+08 0.243563E+09 0.504530E+05
0.500000E-01 0.169352E+08 0.143974E+08 0.626812E+08 0.127018E+03
0.600000E-01 0.604028E+06 0.525510E+06 0.188407E+07 0.193118E+05
0.700000E-01 0.302517E+07 0.245426E+07 0.122634E+08 0.388167E+05
0.800000E-01 0.977133E+07 0.776968E+07 0.370667E+08 0.307070E+05
0.900000E-01 0.119436E+08 0.927710E+07 0.435791E+08 0.100133E+05
0.100000E+00 0.855378E+07 0.647931E+07 0.299906E+08 0.570779E+02
0.110000E+00 0.342567E+07 0.253531E+07 0.113584E+08 0.492910E+04
0.120000E+00 0.364552E+06 0.267610E+06 0.991166E+06 0.119944E+05
0.130000E+00 0.323492E+06 0.191563E+06 0.116184E+07 0.110054E+05
0.140000E+00 0.174269E+07 0.107926E+07 0.577984E+07 0.433420E+04
0.150000E+00 0.263954E+07 0.159272E+07 0.827466E+07 0.270328E+03
0.160000E+00 0.226010E+07 0.132221E+07 0.671510E+07 0.187977E+04
0.170000E+00 0.118993E+07 0.680743E+06 0.332730E+07 0.502431E+04
0.180000E+00 0.381607E+06 0.211280E+06 0.983647E+06 0.509519E+04
0.190000E+00 0.246239E+06 0.981097E+05 0.623268E+06 0.239843E+04
0.200000E+00 0.512704E+06 0.182411E+06 0.128724E+07 0.433175E+03
0.210000E+00 0.697968E+06 0.246282E+06 0.168138E+07 0.963266E+03
0.220000E+00 0.585598E+06 0.211366E+06 0.136314E+07 0.242018E+04
0.230000E+00 0.309855E+06 0.127434E+06 0.725005E+06 0.260494E+04
0.240000E+00 0.112152E+06 0.616647E+05 0.290161E+06 0.141918E+04
0.250000E+00 0.917486E+05 0.328349E+05 0.205964E+06 0.430837E+03
0.260000E+00 0.167163E+06 0.243231E+05 0.282265E+06 0.600509E+03
0.270000E+00 0.208599E+06 0.209291E+05 0.304431E+06 0.130460E+04
0.280000E+00 0.166709E+06 0.207130E+05 0.226520E+06 0.146514E+04
0.290000E+00 0.862893E+05 0.242997E+05 0.127096E+06 0.920890E+03
0.300000E+00 0.329177E+05 0.274093E+05 0.743683E+05 0.376794E+03
0.310000E+00 0.275550E+05 0.257032E+05 0.651365E+05 0.363946E+03
0.320000E+00 0.440162E+05 0.208120E+05 0.610489E+05 0.677574E+03
0.330000E+00 0.492467E+05 0.181416E+05 0.436662E+05 0.809867E+03
0.340000E+00 0.352582E+05 0.205711E+05 0.257053E+05 0.605724E+03
0.350000E+00 0.169978E+05 0.264616E+05 0.248154E+05 0.333258E+03
0.360000E+00 0.100228E+05 0.327702E+05 0.405953E+05 0.261501E+03
0.370000E+00 0.152418E+05 0.377056E+05 0.569964E+05 0.365206E+03
0.380000E+00 0.222322E+05 0.401262E+05 0.598562E+05 0.442634E+03
0.390000E+00 0.219767E+05 0.385788E+05 0.487199E+05 0.385537E+03
0.400000E+00 0.144721E+05 0.328060E+05 0.341187E+05 0.262253E+03
0.410000E+00 0.609468E+04 0.257302E+05 0.266646E+05 0.190832E+03
0.420000E+00 0.234765E+04 0.221247E+05 0.288956E+05 0.204837E+03
0.430000E+00 0.371266E+04 0.242772E+05 0.353561E+05 0.246251E+03
0.440000E+00 0.696638E+04 0.293299E+05 0.386465E+05 0.246893E+03
0.450000E+00 0.886993E+04 0.316548E+05 0.353638E+05 0.195120E+03
0.460000E+00 0.838414E+04 0.280443E+05 0.275141E+05 0.135060E+03
0.470000E+00 0.636529E+04 0.204272E+05 0.195550E+05 0.115025E+03
0.480000E+00 0.416578E+04 0.136691E+05 0.146035E+05 0.137741E+03
0.490000E+00 0.268824E+04 0.111398E+05 0.129577E+05 0.159940E+03
0.500000E+00 0.219884E+04 0.124189E+05 0.131394E+05 0.142250E+03
19 changes: 19 additions & 0 deletions mcstas-comps/examples/FZ_Juelich/FZJ_BenchmarkSfin2/FZJ_BenchmarkSfin2.instr
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Expand Up @@ -17,6 +17,25 @@
* The below test uses defaults of the instrument (SANS_benchmark2 modnum=11)
* %Example: -y Detector: PSDnear_I=7400
*
* Many sample-modes are available, from the SANS_benchmark2 component:
* The component includes 19 sample-model-settings:
* case 0 - no coherent scattering
* case 1 - polymer with Mw = 2.000g/mol
* case 2 - polymer with Mw = 1.000.000g/mol
* case 3 - microemulsion
* case 4 - wormlike micelle
* case 5 - sphere, R = 25 AA
* case 6 - sphere, R = 500 AA
* case 7 - polymer blend
* case 8 - diblock copolymer
* case 9 - multilamellar vesicles
* case 10 - logarithmically spaced series of sharp peaks
* case 11 - logarithmically spaced series of sharp delta peaks !!!!!!
* ...
* case 15 - sphere, R = 150 AA
* case 18 free
*
*
* %Parameters
* cnum: [1] 'Degree of beam-polarisation'. Set to 0.0 for no polarizer as for benchmarking the normal SANS samples, to 2.0 for two cavities, keep default values as much as possible
* lbdmin: [AA] Minimum wavelength produced at source
Expand Down
52 changes: 52 additions & 0 deletions mcstas-comps/examples/FZ_Juelich/FZJ_BenchmarkSfin2/humanserumalbumin.txt
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Original file line number Diff line number Diff line change
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Dif/Atom/Shape/Bord 1BKE.pdb Dro: 0.6404 Ra: 1.6222 Rg: 0.00 Vtot: 81582.
0.000000E+00 0.670145E+07 0.587698E+07 0.272956E+08 0.447547E+05
0.724638E-02 0.661861E+07 0.579769E+07 0.269330E+08 0.437670E+05
0.144928E-01 0.637614E+07 0.556612E+07 0.258738E+08 0.409214E+05
0.217391E-01 0.599105E+07 0.519995E+07 0.241976E+08 0.365438E+05
0.289855E-01 0.548966E+07 0.472641E+07 0.220274E+08 0.311248E+05
0.362319E-01 0.490492E+07 0.417910E+07 0.195153E+08 0.252262E+05
0.434783E-01 0.427301E+07 0.359427E+07 0.168259E+08 0.194025E+05
0.507246E-01 0.362992E+07 0.300712E+07 0.141196E+08 0.141190E+05
0.579710E-01 0.300823E+07 0.244844E+07 0.115376E+08 0.969705E+04
0.652174E-01 0.243460E+07 0.194219E+07 0.919079E+07 0.629133E+04
0.724638E-01 0.192814E+07 0.150413E+07 0.715348E+07 0.389767E+04
0.797101E-01 0.149974E+07 0.114165E+07 0.546184E+07 0.238750E+04
0.869565E-01 0.115245E+07 0.854543E+06 0.411741E+07 0.155743E+04
0.942029E-01 0.882591E+06 0.636621E+06 0.309391E+07 0.118152E+04
0.101449E+00 0.681456E+06 0.477702E+06 0.234604E+07 0.105542E+04
0.108696E+00 0.537263E+06 0.365694E+06 0.181885E+07 0.102498E+04
0.115942E+00 0.437061E+06 0.288428E+06 0.145612E+07 0.996993E+03
0.123188E+00 0.368367E+06 0.235056E+06 0.120694E+07 0.934030E+03
0.130435E+00 0.320363E+06 0.196892E+06 0.102984E+07 0.838776E+03
0.137681E+00 0.284592E+06 0.167712E+06 0.894514E+06 0.734275E+03
0.144928E+00 0.255168E+06 0.143610E+06 0.781512E+06 0.646164E+03
0.152174E+00 0.228581E+06 0.122553E+06 0.680426E+06 0.590765E+03
0.159420E+00 0.203237E+06 0.103796E+06 0.587353E+06 0.570448E+03
0.166667E+00 0.178862E+06 0.873024E+05 0.502238E+06 0.575366E+03
0.173913E+00 0.155907E+06 0.732705E+05 0.426585E+06 0.589095E+03
0.181159E+00 0.135055E+06 0.618209E+05 0.361847E+06 0.595282E+03
0.188406E+00 0.116864E+06 0.528512E+05 0.308517E+06 0.582884E+03
0.195652E+00 0.101586E+06 0.460266E+05 0.265906E+06 0.548645E+03
0.202899E+00 0.891241E+05 0.408614E+05 0.232350E+06 0.496622E+03
0.210145E+00 0.790984E+05 0.368295E+05 0.205670E+06 0.435589E+03
0.217391E+00 0.709586E+05 0.334724E+05 0.183662E+06 0.375556E+03
0.224638E+00 0.641230E+05 0.304646E+05 0.164493E+06 0.324674E+03
0.231884E+00 0.580785E+05 0.276381E+05 0.146914E+06 0.287332E+03
0.239130E+00 0.524529E+05 0.249610E+05 0.130295E+06 0.263760E+03
0.246377E+00 0.470373E+05 0.224923E+05 0.114520E+06 0.250891E+03
0.253623E+00 0.417710E+05 0.203259E+05 0.998053E+05 0.243942E+03
0.260870E+00 0.367039E+05 0.185432E+05 0.864977E+05 0.238101E+03
0.268116E+00 0.319461E+05 0.171772E+05 0.749047E+05 0.229818E+03
0.275362E+00 0.276231E+05 0.162034E+05 0.651909E+05 0.217457E+03
0.282609E+00 0.238353E+05 0.155443E+05 0.573315E+05 0.201284E+03
0.289855E+00 0.206415E+05 0.150885E+05 0.511313E+05 0.182965E+03
0.297101E+00 0.180455E+05 0.147158E+05 0.462706E+05 0.164823E+03
0.304348E+00 0.160036E+05 0.143197E+05 0.423768E+05 0.149102E+03
0.311594E+00 0.144330E+05 0.138278E+05 0.390882E+05 0.137402E+03
0.318841E+00 0.132297E+05 0.132086E+05 0.361079E+05 0.130380E+03
0.326087E+00 0.122831E+05 0.124723E+05 0.332317E+05 0.127716E+03
0.333333E+00 0.114904E+05 0.116631E+05 0.303599E+05 0.128293E+03
0.340580E+00 0.107675E+05 0.108460E+05 0.274854E+05 0.130520E+03
0.347826E+00 0.100545E+05 0.100905E+05 0.246691E+05 0.132695E+03
0.355072E+00 0.932004E+04 0.945681E+04 0.220125E+05 0.133347E+03
0.362319E+00 0.855729E+04 0.898410E+04 0.196219E+05 0.131487E+03
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