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ISISNeutronMuon · Jan 12, 2024 · b7ad5cd · b7ad5cd
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diff --git a/Data/HDF/dcsf.h5 b/Data/HDF/dcsf.h5
diff --git a/Data/HDF/disf.h5 b/Data/HDF/disf.h5
diff --git a/Data/Jobs_reference_data/ac_reference.nc b/Data/Jobs_reference_data/ac_reference.nc
diff --git a/Data/Jobs_reference_data/apm_reference.nc b/Data/Jobs_reference_data/apm_reference.nc
diff --git a/Data/Jobs_reference_data/btt_reference.nc b/Data/Jobs_reference_data/btt_reference.nc
diff --git a/Data/Jobs_reference_data/castep_reference.nc b/Data/Jobs_reference_data/castep_reference.nc
diff --git a/Data/Jobs_reference_data/ccf_reference.nc b/Data/Jobs_reference_data/ccf_reference.nc
diff --git a/Data/Jobs_reference_data/charmm_reference.nc b/Data/Jobs_reference_data/charmm_reference.nc
diff --git a/Data/Jobs_reference_data/cn_reference.nc b/Data/Jobs_reference_data/cn_reference.nc
diff --git a/Data/Jobs_reference_data/comt_reference.nc b/Data/Jobs_reference_data/comt_reference.nc
diff --git a/Data/Jobs_reference_data/cp2k_reference.nc b/Data/Jobs_reference_data/cp2k_reference.nc
diff --git a/Data/Jobs_reference_data/ct_reference.nc b/Data/Jobs_reference_data/ct_reference.nc
diff --git a/Data/Jobs_reference_data/dacf_reference.nc b/Data/Jobs_reference_data/dacf_reference.nc
diff --git a/Data/Jobs_reference_data/dcsf_reference.nc b/Data/Jobs_reference_data/dcsf_reference.nc
diff --git a/Data/Jobs_reference_data/den_reference.nc b/Data/Jobs_reference_data/den_reference.nc
diff --git a/Data/Jobs_reference_data/dftb_reference.nc b/Data/Jobs_reference_data/dftb_reference.nc
diff --git a/Data/Jobs_reference_data/discover_reference.nc b/Data/Jobs_reference_data/discover_reference.nc
diff --git a/Data/Jobs_reference_data/disf_reference.nc b/Data/Jobs_reference_data/disf_reference.nc
diff --git a/Data/Jobs_reference_data/dl_poly_reference.nc b/Data/Jobs_reference_data/dl_poly_reference.nc
diff --git a/Data/Jobs_reference_data/dmol_reference.nc b/Data/Jobs_reference_data/dmol_reference.nc
diff --git a/Data/Jobs_reference_data/dos_reference.nc b/Data/Jobs_reference_data/dos_reference.nc
diff --git a/Data/Jobs_reference_data/dp_reference.nc b/Data/Jobs_reference_data/dp_reference.nc
diff --git a/Data/Jobs_reference_data/ecc_reference.nc b/Data/Jobs_reference_data/ecc_reference.nc
diff --git a/Data/Jobs_reference_data/eisf_reference.nc b/Data/Jobs_reference_data/eisf_reference.nc
diff --git a/Data/Jobs_reference_data/forcite_reference.nc b/Data/Jobs_reference_data/forcite_reference.nc
diff --git a/Data/Jobs_reference_data/gacf_reference.nc b/Data/Jobs_reference_data/gacf_reference.nc
diff --git a/Data/Jobs_reference_data/gdisf_reference.nc b/Data/Jobs_reference_data/gdisf_reference.nc
diff --git a/Data/Jobs_reference_data/generic_reference.nc b/Data/Jobs_reference_data/generic_reference.nc
diff --git a/Data/Jobs_reference_data/gmft_reference.nc b/Data/Jobs_reference_data/gmft_reference.nc
diff --git a/Data/Jobs_reference_data/gromacs_reference.nc b/Data/Jobs_reference_data/gromacs_reference.nc
diff --git a/Data/Jobs_reference_data/lammps_reference.nc b/Data/Jobs_reference_data/lammps_reference.nc
diff --git a/Data/Jobs_reference_data/msd_reference.nc b/Data/Jobs_reference_data/msd_reference.nc
diff --git a/Data/Jobs_reference_data/mt_reference.nc b/Data/Jobs_reference_data/mt_reference.nc
diff --git a/Data/Jobs_reference_data/namd_reference.nc b/Data/Jobs_reference_data/namd_reference.nc
diff --git a/Data/Jobs_reference_data/ndtsf_reference.nc b/Data/Jobs_reference_data/ndtsf_reference.nc
diff --git a/Data/Jobs_reference_data/op_reference.nc b/Data/Jobs_reference_data/op_reference.nc
diff --git a/Data/Jobs_reference_data/pacf_reference.nc b/Data/Jobs_reference_data/pacf_reference.nc
diff --git a/Data/Jobs_reference_data/pdb_reference.nc b/Data/Jobs_reference_data/pdb_reference.nc
diff --git a/Data/Jobs_reference_data/pdf_reference.nc b/Data/Jobs_reference_data/pdf_reference.nc
diff --git a/Data/Jobs_reference_data/rbt_reference.nc b/Data/Jobs_reference_data/rbt_reference.nc
diff --git a/Data/Jobs_reference_data/rmsd_reference.nc b/Data/Jobs_reference_data/rmsd_reference.nc
diff --git a/Data/Jobs_reference_data/rmsf_reference.nc b/Data/Jobs_reference_data/rmsf_reference.nc
diff --git a/Data/Jobs_reference_data/rmt_reference.nc b/Data/Jobs_reference_data/rmt_reference.nc
diff --git a/Data/Jobs_reference_data/rog_reference.nc b/Data/Jobs_reference_data/rog_reference.nc
diff --git a/Data/Jobs_reference_data/sas_reference.nc b/Data/Jobs_reference_data/sas_reference.nc
diff --git a/Data/Jobs_reference_data/sd_reference.nc b/Data/Jobs_reference_data/sd_reference.nc
diff --git a/Data/Jobs_reference_data/sffsf_reference.nc b/Data/Jobs_reference_data/sffsf_reference.nc
diff --git a/Data/Jobs_reference_data/ssf_reference.nc b/Data/Jobs_reference_data/ssf_reference.nc
diff --git a/Data/Jobs_reference_data/temp_reference.nc b/Data/Jobs_reference_data/temp_reference.nc
diff --git a/Data/Jobs_reference_data/ut_reference.nc b/Data/Jobs_reference_data/ut_reference.nc
diff --git a/Data/Jobs_reference_data/vacf_reference.nc b/Data/Jobs_reference_data/vacf_reference.nc
diff --git a/Data/Jobs_reference_data/vasp_reference.nc b/Data/Jobs_reference_data/vasp_reference.nc
diff --git a/Data/Jobs_reference_data/vo_reference.nc b/Data/Jobs_reference_data/vo_reference.nc
diff --git a/Data/Jobs_reference_data/xplor_reference.nc b/Data/Jobs_reference_data/xplor_reference.nc
diff --git a/Data/Jobs_reference_data/xssf_reference.nc b/Data/Jobs_reference_data/xssf_reference.nc
diff --git a/Data/McStas/Instruments/Simple_ToF_Cylindrical_Sample.c b/Data/McStas/Instruments/Simple_ToF_Cylindrical_Sample.c
diff --git a/Data/McStas/Instruments/Simple_ToF_Flat_Sample.c b/Data/McStas/Instruments/Simple_ToF_Flat_Sample.c
diff --git a/Data/McStas/Instruments/Simple_ToF_Flat_Sample.out b/Data/McStas/Instruments/Simple_ToF_Flat_Sample.out
diff --git a/Data/McStas/Samples/Al.laz b/Data/McStas/Samples/Al.laz
@@ -0,0 +1,59 @@
+# TITLE *Aluminum-Al-[FM3-M] Miller, H.P.jr.;DuMond, J.W.M.[1942] at 298 K
+# CELL 4.049320 4.049320 4.049320 90.000000 90.000000 90.000000
+# SPCGRP F M 3 M   CUBIC STRUCTURE
+# ATOM AL 1 0.000000 0.000000 0.000000
+# SCATTERING FACTOR  COEFFICIENTS: AL     F= 0.345 CM-12
+# Reference: Physical Review (1940) 57, 198-206
+#
+# Physical parameters:
+# sigma_coh 1.495   coherent scattering cross section (single atom) in [barn]
+# sigma_inc 0.0082  incoherent scattering cross section (single atom)in [barn]
+# sigma_abs 0.231   absorption scattering cross section (single atom) in [barn]
+# density   2.70    in [g/cm^3]
+# weight    26.98   in [g/mol] (single atom)
+# multiplicity  4   in [atoms/unit cell]
+# Vc        66.4    volume of unit cell in [A^3]
+# v_sound   5100    in [m/s]
+# v_sound_l 6420    velocity of longitudinal sound in [m/s]
+# v_sound_t 3040    velocity of transversal sound in [m/s]
+# T_m       933.5   melting temperature in [K]
+# T_b       2792.2  boiling temperature in [K]
+# At_number 13      atomic number Z
+# lattice_a 4.04932 lattice parameter a in [Angs]
+#
+# Format parameters: Lazy format <http://icsd.ill.fr>
+# 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
+  1  1  1  12.35  24.70   2.3379  0.1830    45.74   1  1  1    1000.0              1.3         1.32         0.00    0.00  8  22.38
+  2  0  0  14.30  28.59   2.0247  0.2439    60.99   2  0  0     550.0              1.3         1.30         0.00    0.00  6  16.92
+  2  2  0  20.44  40.88   1.4317  0.4879   121.97   2  2  0     503.5              1.2         1.22         0.00    0.00 12   8.75
+  3  1  1  24.18  48.35   1.2209  0.6709   167.71   3  1  1     686.4              1.2         1.17         0.00    0.00 24   6.54
+  2  2  2  25.32  50.65   1.1689  0.7318   182.96   2  2  2     205.3              1.1         1.15         0.00    0.00  8   6.05
+  4  0  0  29.60  59.20   1.0123  0.9758   243.95   4  0  0     106.3              1.1         1.08         0.00    0.00  6   4.71
+  3  3  1  32.56  65.13   0.9290  1.1587   289.69   3  3  1     337.1              1.0         1.03         0.00    0.00 24   4.10
+  4  2  0  33.52  67.04   0.9055  1.2197   304.93   4  2  0     314.0              1.0         1.02         0.00    0.00 24   3.93
+  4  2  2  37.22  74.45   0.8266  1.4637   365.92   4  2  2     242.5              1.0         0.96         0.00    0.00 24   3.43
+  5  1  1  39.91  79.82   0.7793  1.6466   411.66   5  1  1     204.2              0.9         0.91         0.00    0.00 24   3.17
+  3  3  3  39.91  79.82   0.7793  1.6466   411.66   3  3  3      68.1              0.9         0.91         0.00    0.00  8   3.17
+  4  4  0  44.31  88.61   0.7158  1.9516   487.89   4  4  0      79.3              0.8         0.85         0.00    0.00 12   2.86
+  5  3  1  46.93  93.86   0.6845  2.1345   533.63   5  3  1     277.3              0.8         0.81         0.00    0.00 48   2.74
+  4  4  2  47.81  95.61   0.6749  2.1955   548.88   4  4  2     132.9              0.8         0.80         0.00    0.00 24   2.71
+  6  0  0  47.81  95.61   0.6749  2.1955   548.88   6  0  0      33.2              0.8         0.80         0.00    0.00  6   2.71
+  6  2  0  51.35 102.69   0.6403  2.4395   609.87   6  2  0     113.9              0.7         0.75         0.00    0.00 24   2.63
+  5  3  3  54.07 108.13   0.6175  2.6224   655.61   5  3  3     102.9              0.7         0.72         0.00    0.00 24   2.60
+  6  2  2  54.99 109.98   0.6105  2.6834   670.85   6  2  2      99.8              0.7         0.71         0.00    0.00 24   2.60
+  4  4  4  58.81 117.63   0.5845  2.9274   731.84   4  4  4      29.9              0.7         0.66         0.00    0.00  8   2.64
+  5  5  1  61.86 123.72   0.5670  3.1103   777.58   5  5  1      84.6              0.6         0.63         0.00    0.00 24   2.73
+  7  1  1  61.86 123.72   0.5670  3.1103   777.58   7  1  1      84.6              0.6         0.63         0.00    0.00 24   2.73
+  6  4  0  62.92 125.85   0.5615  3.1713   792.83   6  4  0      83.4              0.6         0.62         0.00    0.00 24   2.77
+  6  4  2  67.52 135.04   0.5411  3.4153   853.82   6  4  2     163.1              0.6         0.59         0.00    0.00 48   3.06
+  5  5  3  71.52 143.05   0.5272  3.5982   899.56   5  5  3      85.2              0.6         0.56         0.00    0.00 24   3.51
+  7  3  1  71.52 143.05   0.5272  3.5982   899.56   7  3  1     170.5              0.6         0.56         0.00    0.00 48   3.51
+  8  0  0  81.05 162.10   0.5062  3.9032   975.79   8  0  0      34.4              0.5         0.52         0.00    0.00  6   6.59
+
diff --git a/Data/McStas/Samples/Nb.laz b/Data/McStas/Samples/Nb.laz
@@ -0,0 +1,55 @@
+# TITLE *-Nb-[IM3-M] Nadler, M.R.;Kempter, C.P.[1959]
+# CELL 3.306810 3.306810 3.306810 90.000000 90.000000 90.000000
+# SPCGRP I M 3 M   CUBIC STRUCTURE
+# ATOM NB 1 0.000000 0.000000 0.000000
+# SCATTERING FACTOR  COEFFICIENTS: NB     F= 0.705 CM-12
+# Reference: Analytical Chemistry (1959) 31, 1922-1923
+#
+# Physical parameters:
+# sigma_coh 8.57    coherent scattering cross section (single atom) in [barn]
+# sigma_inc 0.0024  incoherent scattering cross section (single atom) in [barn]
+# sigma_abs 1.15    absorption scattering cross section (single atom) in [barn]
+# density   7.87    in [g/cm^3]
+# weight    92.90   in [g/mol] (single atom)
+# multiplicity 2    in [atoms/unit cell]
+# Vc        36.14   volume of unit cell in [A^3]
+# v_sound   3480    in [m/s]
+# T_m       2750    melting temperature in [K]
+# T_b       5017    boiling temperature in [K]
+# At_number 41      atomic number Z
+# lattice_a 3.30681 lattice parameter a in [Angs]
+#
+# Format parameters: Lazy format <http://icsd.ill.fr>
+# 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
+  1  1  0  12.35  24.69   2.3383  0.1829    45.72   1  1  0    1000.0              1.3         1.35         0.00    0.00 12  22.39
+  2  0  0  17.60  35.20   1.6534  0.3658    91.45   2  0  0     233.8              1.3         1.29         0.00    0.00  6  11.47
+  2  1  1  21.74  43.48   1.3500  0.5487   137.17   2  1  1     583.9              1.2         1.23         0.00    0.00 24   7.85
+  2  2  0  25.32  50.64   1.1691  0.7316   182.90   2  2  0     205.3              1.2         1.17         0.00    0.00 12   6.05
+  3  1  0  28.56  57.13   1.0457  0.9145   228.62   3  1  0     308.6              1.1         1.12         0.00    0.00 24   4.98
+  2  2  2  31.59  63.17   0.9546  1.0974   274.35   2  2  2      80.7              1.1         1.07         0.00    0.00  8   4.28
+  3  2  1  34.45  68.91   0.8838  1.2803   320.07   3  2  1     391.1              1.0         1.02         0.00    0.00 48   3.79
+  4  0  0  37.22  74.43   0.8267  1.4632   365.80   4  0  0      40.4              1.0         0.98         0.00    0.00  6   3.43
+  3  3  0  39.90  79.81   0.7794  1.6461   411.52   3  3  0      68.1              0.9         0.93         0.00    0.00 12   3.17
+  4  1  1  39.90  79.81   0.7794  1.6461   411.52   4  1  1     136.2              0.9         0.93         0.00    0.00 24   3.17
+  4  2  0  42.55  85.09   0.7394  1.8290   457.25   4  2  0     116.4              0.9         0.89         0.00    0.00 24   2.97
+  3  3  2  45.17  90.34   0.7050  2.0119   502.97   3  3  2     101.0              0.9         0.85         0.00    0.00 24   2.82
+  4  2  2  47.79  95.59   0.6750  2.1948   548.70   4  2  2      88.6              0.8         0.81         0.00    0.00 24   2.71
+  4  3  1  50.44 100.89   0.6485  2.3777   594.42   4  3  1     157.5              0.8         0.78         0.00    0.00 48   2.64
+  5  1  0  50.44 100.89   0.6485  2.3777   594.42   5  1  0      78.8              0.8         0.78         0.00    0.00 24   2.64
+  5  2  1  55.91 111.82   0.6037  2.7435   685.87   5  2  1     129.2              0.7         0.71         0.00    0.00 48   2.60
+  4  4  0  58.80 117.59   0.5846  2.9264   731.60   4  4  0      29.9              0.7         0.68         0.00    0.00 12   2.64
+  5  3  0  61.84 123.69   0.5671  3.1093   777.32   5  3  0      56.4              0.6         0.65         0.00    0.00 24   2.73
+  4  3  3  61.84 123.69   0.5671  3.1093   777.32   4  3  3      56.4              0.6         0.65         0.00    0.00 24   2.73
+  4  4  2  65.12 130.25   0.5511  3.2922   823.05   4  4  2      54.5              0.6         0.62         0.00    0.00 24   2.89
+  6  0  0  65.12 130.25   0.5511  3.2922   823.05   6  0  0      13.6              0.6         0.62         0.00    0.00  6   2.89
+  6  1  1  68.76 137.52   0.5364  3.4751   868.77   6  1  1      54.7              0.6         0.59         0.00    0.00 24   3.18
+  5  3  2  68.76 137.52   0.5364  3.4751   868.77   5  3  2     109.5              0.6         0.59         0.00    0.00 48   3.18
+  6  2  0  73.00 146.00   0.5229  3.6580   914.50   6  2  0      58.8              0.6         0.57         0.00    0.00 24   3.74
+  5  4  1  78.50 156.99   0.5103  3.8409   960.22   5  4  1     149.8              0.5         0.54         0.00    0.00 48   5.22
diff --git a/Data/McStas/Samples/Rb_liq_coh.sqw b/Data/McStas/Samples/Rb_liq_coh.sqw
diff --git a/Data/McStas/Samples/Rb_liq_inc.sqw b/Data/McStas/Samples/Rb_liq_inc.sqw
diff --git a/Data/NetCDF/dcsf_prot.nc b/Data/NetCDF/dcsf_prot.nc
diff --git a/Data/NetCDF/disf_prot.nc b/Data/NetCDF/disf_prot.nc
diff --git a/Data/NetCDF/test.nc b/Data/NetCDF/test.nc