CrystalParameters

This module belong to LaueTools package. It gathers procedures to define crystal lattice parameters and strain calculations

Main authors are JS Micha, O. Robach, S. Tardif June 2019

LaueTools.CrystalParameters.GrainParameter_from_Material(key_material, dictmaterials={'3H-SiC': ['3H-SiC', [4.3596, 4.3596, 4.3596, 90, 90, 90], 'dia'], '4H-SiC': ['4H-SiC', [3.073, 3.073, 10.053, 90, 90, 120], 'wurtzite'], 'Ag': ['Ag', [4.085, 4.085, 4.085, 90, 90, 90], 'fcc'], 'Al': ['Al', [4.05, 4.05, 4.05, 90, 90, 90], 'fcc'], 'Al2Cu': ['Al2Cu', [6.063, 6.063, 4.872, 90, 90, 90], 'no'], 'Al2O3': ['Al2O3', [4.785, 4.785, 12.991, 90, 90, 120], 'Al2O3'], 'Al2O3_all': ['Al2O3_all', [4.785, 4.785, 12.991, 90, 90, 120], 'no'], 'AlN': ['AlN', [3.11, 3.11, 4.98, 90.0, 90.0, 120.0], 'wurtzite'], 'AmbiguousTriclinic': ['AmbiguousTriclinic', [3.9, 4, 4.1, 89, 90, 91], 'no'], 'Au': ['Au', [4.078, 4.078, 4.078, 90, 90, 90], 'fcc'], 'CCDL1949': ['CCDL1949', [9.89, 17.85, 5.31, 90, 107.5, 90], 'h+k=2n'], 'CdHgTe': ['CdHgTe', [6.46678, 6.46678, 6.46678, 90, 90, 90], 'dia'], 'CdHgTe_fcc': ['CdHgTe_fcc', [6.46678, 6.46678, 6.46678, 90, 90, 90], 'fcc'], 'CdTe': ['CdTe', [6.487, 6.487, 6.487, 90, 90, 90], 'fcc'], 'CdTeDiagB': ['CdTeDiagB', [4.5721, 7.9191, 11.1993, 90, 90, 90], 'no'], 'Crocidolite': ['Crocidolite', [9.811, 18.013, 5.326, 90, 103.68, 90], 'no'], 'Crocidolite_2': ['Crocidolite_2', [9.76, 17.93, 5.35, 90, 103.6, 90], 'no'], 'Crocidolite_2_72deg': ['Crocidolite_2', [9.76, 17.93, 5.35, 90, 76.4, 90], 'no'], 'Crocidolite_small': ['Crocidolite_small', [3.2533333333333334, 5.976666666666667, 1.7833333333333332, 90, 103.6, 90], 'no'], 'Crocidolite_whittaker_1949': ['Crocidolite_whittaker_1949', [9.89, 17.85, 5.31, 90, 107.5, 90], 'no'], 'Cu': ['Cu', [3.6, 3.6, 3.6, 90, 90, 90], 'fcc'], 'Cu6Sn5_monoclinic': ['Cu6Sn5_monoclinic', [11.02, 7.28, 9.827, 90, 98.84, 90], 'no'], 'Cu6Sn5_tetra': ['Cu6Sn5_tetra', [3.608, 3.608, 5.037, 90, 90, 90], 'no'], 'DIA': ['DIA', [5.0, 5.0, 5.0, 90, 90, 90], 'dia'], 'DIAs': ['DIAs', [3.56683, 3.56683, 3.56683, 90, 90, 90], 'dia'], 'DarinaMolecule': ['DarinaMolecule', [9.4254, 13.5004, 13.8241, 61.83, 84.555, 75.231], 'no'], 'FCC': ['FCC', [5.0, 5.0, 5.0, 90, 90, 90], 'fcc'], 'Fe': ['Fe', [2.856, 2.856, 2.856, 90, 90, 90], 'bcc'], 'Fe2Ta': ['Fe2Ta', [4.83, 4.83, 0.788, 90, 90, 120], 'no'], 'FeAl': ['FeAl', [5.871, 5.871, 5.871, 90, 90, 90], 'fcc'], 'FePS3': ['FePS3', [5, 10, 7, 90, 107, 90], 'no'], 'GaAs': ['GaAs', [5.65325, 5.65325, 5.65325, 90, 90, 90], 'dia'], 'GaAs_wurtz': ['GaAs_wurtz', [5.65325, 5.65325, 5.9, 90, 90, 90], 'wurtzite'], 'GaN': ['GaN', [3.189, 3.189, 5.185, 90, 90, 120], 'wurtzite'], 'GaN_all': ['GaN_all', [3.189, 3.189, 5.185, 90, 90, 120], 'no'], 'Ge': ['Ge', [5.6575, 5.6575, 5.6575, 90, 90, 90], 'dia'], 'Ge_compressedhydro': ['Ge_compressedhydro', [5.64, 5.64, 5.64, 90, 90, 90.0], 'dia'], 'Ge_s': ['Ge_s', [5.6575, 5.6575, 5.6575, 90, 90, 89.5], 'dia'], 'Getest': ['Getest', [5.6575, 5.6575, 5.6574, 90, 90, 90], 'dia'], 'Hematite': ['Hematite', [5.03459, 5.03459, 13.7533, 90, 90, 120], 'no'], 'In': ['In', [3.2517, 3.2517, 4.9459, 90, 90, 90], 'h+k+l=2n'], 'In2Bi': ['In2Bi', [5.496, 5.496, 6.585, 90, 90, 120], 'no'], 'InGaN': ['InGaN', [3.3609999999999998, 3.3609999999999998, 5.439, 90, 90, 120], 'wurtzite'], 'InN': ['InN', [3.533, 3.533, 5.693, 90, 90, 120], 'wurtzite'], 'In_distorted': ['In_distorted', [3.2517, 3.251133, 4.818608, 89.982926, 90.007213, 95.379102], 'h+k+l=2n'], 'In_epsilon': ['In_epsilon', [3.47, 3.47, 4.49, 90, 90, 90], 'no'], 'Magnetite': ['Magnetite', [8.391, 8.391, 8.391, 90, 90, 90], 'dia'], 'Magnetite_fcc': ['Magnetite_fcc', [8.391, 8.391, 8.391, 90, 90, 90], 'fcc'], 'Magnetite_sc': ['Magnetite_sc', [8.391, 8.391, 8.391, 90, 90, 90], 'no'], 'Nd45': ['Nd45', [5.4884, 5.4884, 5.4884, 90, 90, 90], 'fcc'], 'Ni': ['Ni', [3.5238, 3.5238, 3.5238, 90, 90, 90], 'fcc'], 'NiO': ['NiO', [2.96, 2.96, 7.23, 90, 90, 120], 'no'], 'NiTi': ['NiTi', [3.5506, 3.5506, 3.5506, 90, 90, 90], 'fcc'], 'Olivine_fayalite': ['Olivine_fayalite', [4.8211, 10.4779, 6.0889, 90, 90, 90], 'no'], 'Olivine_forsterite': ['Olivine_forsterite', [4.754, 10.1971, 5.9806, 90, 90, 90], 'no'], 'Olivine_mantle': ['Olivine_mantle', [4.7646, 10.2296, 5.9942, 90, 90, 90], 'no'], 'SC': ['SC', [1.0, 1.0, 1.0, 90, 90, 90], 'no'], 'SC5': ['SC5', [5.0, 5.0, 5.0, 90, 90, 90], 'no'], 'SC7': ['SC7', [7.0, 7.0, 7.0, 90, 90, 90], 'no'], 'Sb': ['Sb', [4.3, 4.3, 11.3, 90, 90, 120], 'no'], 'Si': ['Si', [5.4309, 5.4309, 5.4309, 90, 90, 90], 'dia'], 'Sn_beta': ['Sn_beta', [5.83, 5.83, 3.18, 90, 90, 90], 'SG141'], 'Sn_beta_all': ['Sn_all', [5.83, 5.83, 3.18, 90, 90, 90], 'no'], 'Ti': ['Ti', [2.95, 2.95, 4.68, 90, 90, 120], 'no'], 'Ti2AlN': ['Ti2AlN', [2.989, 2.989, 13.624, 90, 90, 120], 'Ti2AlN'], 'Ti2AlN_w': ['Ti2AlN_w', [2.989, 2.989, 13.624, 90, 90, 120], 'wurtzite'], 'Ti_beta': ['Ti_beta', [3.2587, 3.2587, 3.2587, 90, 90, 90], 'bcc'], 'Ti_omega': ['Ti_omega', [4.6085, 4.6085, 2.8221, 90, 90, 120], 'no'], 'Ti_s': ['Ti_s', [3.0, 3.0, 4.7, 90.5, 89.5, 120.5], 'no'], 'UO2': ['UO2', [5.47, 5.47, 5.47, 90, 90, 90], 'fcc'], 'VO2M1': ['VO2M1', [5.75175, 4.52596, 5.38326, 90.0, 122.6148, 90.0], 'VO2_mono'], 'VO2M2': ['VO2M2', [4.5546, 4.5546, 2.8514, 90.0, 90, 90.0], 'no'], 'VO2R': ['VO2R', [4.5546, 4.5546, 2.8514, 90.0, 90, 90.0], 'rutile'], 'W': ['W', [3.1652, 3.1652, 3.1652, 90, 90, 90], 'bcc'], 'Y2SiO5': ['Y2SiO5', [10.34, 6.689, 12.38, 90.0, 102.5, 90.0], 'no'], 'YAG': ['YAG', [9.2, 9.2, 9.2, 90, 90, 90], 'no'], 'ZnCuOCl': ['ZnCuOCl', [6.839, 6.839, 14.08, 90.0, 90, 120.0], 'SG166'], 'ZnCuOCl_all': ['ZnCuOCl_all', [6.839, 6.839, 14.08, 90.0, 90, 120.0], 'no'], 'ZnO': ['ZnO', [3.252, 3.252, 5.213, 90, 90, 120], 'wurtzite'], 'ZrO2': ['ZrO2', [5.1505, 5.2116, 5.3173, 90, 99.23, 90], 'VO2_mono'], 'ZrO2Y2O3': ['ZrO2Y2O3', [5.1378, 5.1378, 5.1378, 90, 90, 90], 'fcc'], 'ZrO2_1200C': ['ZrO2_1200C', [3.6406, 3.6406, 5.278, 90, 90, 90], 'h+k+l=2n'], 'ZrO2fake1': ['ZrO2fake1', [5.1505, 5.048116, 4.988933, 90, 99.23, 90], 'VO2_mono'], 'ZrO2swapac': ['ZrO2swapac', [5.3173, 5.2116, 5.1505, 90, 99.23, 90], 'VO2_mono'], 'ZrUO2_corium': ['ZrUO2_corium', [5.47, 5.47, 5.47, 90, 90, 90], 'fcc'], 'alphaQuartz': ['alphaQuartz', [4.9, 4.9, 5.4, 90, 90, 120], 'no'], 'betaQuartznew': ['betaQuartznew', [4.9, 4.9, 6.685, 90, 90, 120], 'no'], 'bigpro': ['bigpro', [112.0, 112.0, 136.0, 90, 90, 90], 'no'], 'dummy': ['dummy', [4.0, 8.0, 2.0, 90, 90, 90], 'no'], 'feldspath': ['feldspath', [8.59, 12.985, 7.213, 90, 116.0, 90], 'no'], 'ferrydrite': ['ferrydrite', [2.96, 2.96, 9.4, 90, 90, 120], 'no'], 'hexagonal': ['hexagonal', [1.0, 1.0, 3.0, 90, 90, 120.0], 'no'], 'inputB': ['inputB', [1.0, 1.0, 1.0, 90, 90, 90], 'no'], 'quartz_alpha': ['quartz_alpha', [4.913, 4.913, 5.404, 90, 90, 120], 'no'], 'smallpro': ['smallpro', [20.0, 4.8, 49.0, 90, 90, 90], 'no'], 'test_reference': ['test_reference', [3.2, 4.5, 5.2, 83, 92.0, 122], 'wurtzite'], 'test_solution': ['test_solution', [3.252, 4.48, 5.213, 83.2569, 92.125478, 122.364], 'wurtzite'], 'testindex': ['testindex', [2.0, 1.0, 4.0, 90, 90, 90], 'no'], 'testindex2': ['testindex2', [2.0, 1.0, 4.0, 75, 90, 120], 'no']})[source]

create grain parameters list for the Laue pattern simulation

Can handle material defined in dictionary by four elements instead of 6 lattice parameters

Parameters: key_material (string) – material or structure label
Returns: grain (4 elements list), contains_U (boolean)

LaueTools.CrystalParameters.Prepare_Grain(key_material, OrientMatrix, force_extinction=None, dictmaterials={'3H-SiC': ['3H-SiC', [4.3596, 4.3596, 4.3596, 90, 90, 90], 'dia'], '4H-SiC': ['4H-SiC', [3.073, 3.073, 10.053, 90, 90, 120], 'wurtzite'], 'Ag': ['Ag', [4.085, 4.085, 4.085, 90, 90, 90], 'fcc'], 'Al': ['Al', [4.05, 4.05, 4.05, 90, 90, 90], 'fcc'], 'Al2Cu': ['Al2Cu', [6.063, 6.063, 4.872, 90, 90, 90], 'no'], 'Al2O3': ['Al2O3', [4.785, 4.785, 12.991, 90, 90, 120], 'Al2O3'], 'Al2O3_all': ['Al2O3_all', [4.785, 4.785, 12.991, 90, 90, 120], 'no'], 'AlN': ['AlN', [3.11, 3.11, 4.98, 90.0, 90.0, 120.0], 'wurtzite'], 'AmbiguousTriclinic': ['AmbiguousTriclinic', [3.9, 4, 4.1, 89, 90, 91], 'no'], 'Au': ['Au', [4.078, 4.078, 4.078, 90, 90, 90], 'fcc'], 'CCDL1949': ['CCDL1949', [9.89, 17.85, 5.31, 90, 107.5, 90], 'h+k=2n'], 'CdHgTe': ['CdHgTe', [6.46678, 6.46678, 6.46678, 90, 90, 90], 'dia'], 'CdHgTe_fcc': ['CdHgTe_fcc', [6.46678, 6.46678, 6.46678, 90, 90, 90], 'fcc'], 'CdTe': ['CdTe', [6.487, 6.487, 6.487, 90, 90, 90], 'fcc'], 'CdTeDiagB': ['CdTeDiagB', [4.5721, 7.9191, 11.1993, 90, 90, 90], 'no'], 'Crocidolite': ['Crocidolite', [9.811, 18.013, 5.326, 90, 103.68, 90], 'no'], 'Crocidolite_2': ['Crocidolite_2', [9.76, 17.93, 5.35, 90, 103.6, 90], 'no'], 'Crocidolite_2_72deg': ['Crocidolite_2', [9.76, 17.93, 5.35, 90, 76.4, 90], 'no'], 'Crocidolite_small': ['Crocidolite_small', [3.2533333333333334, 5.976666666666667, 1.7833333333333332, 90, 103.6, 90], 'no'], 'Crocidolite_whittaker_1949': ['Crocidolite_whittaker_1949', [9.89, 17.85, 5.31, 90, 107.5, 90], 'no'], 'Cu': ['Cu', [3.6, 3.6, 3.6, 90, 90, 90], 'fcc'], 'Cu6Sn5_monoclinic': ['Cu6Sn5_monoclinic', [11.02, 7.28, 9.827, 90, 98.84, 90], 'no'], 'Cu6Sn5_tetra': ['Cu6Sn5_tetra', [3.608, 3.608, 5.037, 90, 90, 90], 'no'], 'DIA': ['DIA', [5.0, 5.0, 5.0, 90, 90, 90], 'dia'], 'DIAs': ['DIAs', [3.56683, 3.56683, 3.56683, 90, 90, 90], 'dia'], 'DarinaMolecule': ['DarinaMolecule', [9.4254, 13.5004, 13.8241, 61.83, 84.555, 75.231], 'no'], 'FCC': ['FCC', [5.0, 5.0, 5.0, 90, 90, 90], 'fcc'], 'Fe': ['Fe', [2.856, 2.856, 2.856, 90, 90, 90], 'bcc'], 'Fe2Ta': ['Fe2Ta', [4.83, 4.83, 0.788, 90, 90, 120], 'no'], 'FeAl': ['FeAl', [5.871, 5.871, 5.871, 90, 90, 90], 'fcc'], 'FePS3': ['FePS3', [5, 10, 7, 90, 107, 90], 'no'], 'GaAs': ['GaAs', [5.65325, 5.65325, 5.65325, 90, 90, 90], 'dia'], 'GaAs_wurtz': ['GaAs_wurtz', [5.65325, 5.65325, 5.9, 90, 90, 90], 'wurtzite'], 'GaN': ['GaN', [3.189, 3.189, 5.185, 90, 90, 120], 'wurtzite'], 'GaN_all': ['GaN_all', [3.189, 3.189, 5.185, 90, 90, 120], 'no'], 'Ge': ['Ge', [5.6575, 5.6575, 5.6575, 90, 90, 90], 'dia'], 'Ge_compressedhydro': ['Ge_compressedhydro', [5.64, 5.64, 5.64, 90, 90, 90.0], 'dia'], 'Ge_s': ['Ge_s', [5.6575, 5.6575, 5.6575, 90, 90, 89.5], 'dia'], 'Getest': ['Getest', [5.6575, 5.6575, 5.6574, 90, 90, 90], 'dia'], 'Hematite': ['Hematite', [5.03459, 5.03459, 13.7533, 90, 90, 120], 'no'], 'In': ['In', [3.2517, 3.2517, 4.9459, 90, 90, 90], 'h+k+l=2n'], 'In2Bi': ['In2Bi', [5.496, 5.496, 6.585, 90, 90, 120], 'no'], 'InGaN': ['InGaN', [3.3609999999999998, 3.3609999999999998, 5.439, 90, 90, 120], 'wurtzite'], 'InN': ['InN', [3.533, 3.533, 5.693, 90, 90, 120], 'wurtzite'], 'In_distorted': ['In_distorted', [3.2517, 3.251133, 4.818608, 89.982926, 90.007213, 95.379102], 'h+k+l=2n'], 'In_epsilon': ['In_epsilon', [3.47, 3.47, 4.49, 90, 90, 90], 'no'], 'Magnetite': ['Magnetite', [8.391, 8.391, 8.391, 90, 90, 90], 'dia'], 'Magnetite_fcc': ['Magnetite_fcc', [8.391, 8.391, 8.391, 90, 90, 90], 'fcc'], 'Magnetite_sc': ['Magnetite_sc', [8.391, 8.391, 8.391, 90, 90, 90], 'no'], 'Nd45': ['Nd45', [5.4884, 5.4884, 5.4884, 90, 90, 90], 'fcc'], 'Ni': ['Ni', [3.5238, 3.5238, 3.5238, 90, 90, 90], 'fcc'], 'NiO': ['NiO', [2.96, 2.96, 7.23, 90, 90, 120], 'no'], 'NiTi': ['NiTi', [3.5506, 3.5506, 3.5506, 90, 90, 90], 'fcc'], 'Olivine_fayalite': ['Olivine_fayalite', [4.8211, 10.4779, 6.0889, 90, 90, 90], 'no'], 'Olivine_forsterite': ['Olivine_forsterite', [4.754, 10.1971, 5.9806, 90, 90, 90], 'no'], 'Olivine_mantle': ['Olivine_mantle', [4.7646, 10.2296, 5.9942, 90, 90, 90], 'no'], 'SC': ['SC', [1.0, 1.0, 1.0, 90, 90, 90], 'no'], 'SC5': ['SC5', [5.0, 5.0, 5.0, 90, 90, 90], 'no'], 'SC7': ['SC7', [7.0, 7.0, 7.0, 90, 90, 90], 'no'], 'Sb': ['Sb', [4.3, 4.3, 11.3, 90, 90, 120], 'no'], 'Si': ['Si', [5.4309, 5.4309, 5.4309, 90, 90, 90], 'dia'], 'Sn_beta': ['Sn_beta', [5.83, 5.83, 3.18, 90, 90, 90], 'SG141'], 'Sn_beta_all': ['Sn_all', [5.83, 5.83, 3.18, 90, 90, 90], 'no'], 'Ti': ['Ti', [2.95, 2.95, 4.68, 90, 90, 120], 'no'], 'Ti2AlN': ['Ti2AlN', [2.989, 2.989, 13.624, 90, 90, 120], 'Ti2AlN'], 'Ti2AlN_w': ['Ti2AlN_w', [2.989, 2.989, 13.624, 90, 90, 120], 'wurtzite'], 'Ti_beta': ['Ti_beta', [3.2587, 3.2587, 3.2587, 90, 90, 90], 'bcc'], 'Ti_omega': ['Ti_omega', [4.6085, 4.6085, 2.8221, 90, 90, 120], 'no'], 'Ti_s': ['Ti_s', [3.0, 3.0, 4.7, 90.5, 89.5, 120.5], 'no'], 'UO2': ['UO2', [5.47, 5.47, 5.47, 90, 90, 90], 'fcc'], 'VO2M1': ['VO2M1', [5.75175, 4.52596, 5.38326, 90.0, 122.6148, 90.0], 'VO2_mono'], 'VO2M2': ['VO2M2', [4.5546, 4.5546, 2.8514, 90.0, 90, 90.0], 'no'], 'VO2R': ['VO2R', [4.5546, 4.5546, 2.8514, 90.0, 90, 90.0], 'rutile'], 'W': ['W', [3.1652, 3.1652, 3.1652, 90, 90, 90], 'bcc'], 'Y2SiO5': ['Y2SiO5', [10.34, 6.689, 12.38, 90.0, 102.5, 90.0], 'no'], 'YAG': ['YAG', [9.2, 9.2, 9.2, 90, 90, 90], 'no'], 'ZnCuOCl': ['ZnCuOCl', [6.839, 6.839, 14.08, 90.0, 90, 120.0], 'SG166'], 'ZnCuOCl_all': ['ZnCuOCl_all', [6.839, 6.839, 14.08, 90.0, 90, 120.0], 'no'], 'ZnO': ['ZnO', [3.252, 3.252, 5.213, 90, 90, 120], 'wurtzite'], 'ZrO2': ['ZrO2', [5.1505, 5.2116, 5.3173, 90, 99.23, 90], 'VO2_mono'], 'ZrO2Y2O3': ['ZrO2Y2O3', [5.1378, 5.1378, 5.1378, 90, 90, 90], 'fcc'], 'ZrO2_1200C': ['ZrO2_1200C', [3.6406, 3.6406, 5.278, 90, 90, 90], 'h+k+l=2n'], 'ZrO2fake1': ['ZrO2fake1', [5.1505, 5.048116, 4.988933, 90, 99.23, 90], 'VO2_mono'], 'ZrO2swapac': ['ZrO2swapac', [5.3173, 5.2116, 5.1505, 90, 99.23, 90], 'VO2_mono'], 'ZrUO2_corium': ['ZrUO2_corium', [5.47, 5.47, 5.47, 90, 90, 90], 'fcc'], 'alphaQuartz': ['alphaQuartz', [4.9, 4.9, 5.4, 90, 90, 120], 'no'], 'betaQuartznew': ['betaQuartznew', [4.9, 4.9, 6.685, 90, 90, 120], 'no'], 'bigpro': ['bigpro', [112.0, 112.0, 136.0, 90, 90, 90], 'no'], 'dummy': ['dummy', [4.0, 8.0, 2.0, 90, 90, 90], 'no'], 'feldspath': ['feldspath', [8.59, 12.985, 7.213, 90, 116.0, 90], 'no'], 'ferrydrite': ['ferrydrite', [2.96, 2.96, 9.4, 90, 90, 120], 'no'], 'hexagonal': ['hexagonal', [1.0, 1.0, 3.0, 90, 90, 120.0], 'no'], 'inputB': ['inputB', [1.0, 1.0, 1.0, 90, 90, 90], 'no'], 'quartz_alpha': ['quartz_alpha', [4.913, 4.913, 5.404, 90, 90, 120], 'no'], 'smallpro': ['smallpro', [20.0, 4.8, 49.0, 90, 90, 90], 'no'], 'test_reference': ['test_reference', [3.2, 4.5, 5.2, 83, 92.0, 122], 'wurtzite'], 'test_solution': ['test_solution', [3.252, 4.48, 5.213, 83.2569, 92.125478, 122.364], 'wurtzite'], 'testindex': ['testindex', [2.0, 1.0, 4.0, 90, 90, 90], 'no'], 'testindex2': ['testindex2', [2.0, 1.0, 4.0, 75, 90, 120], 'no']})[source]

Constructor of the grain (crystal) parameters for Laue pattern simulation

if in key_material definition (see dict_Materials) orient matrix is missing (i.e. only lattice parameter are input)

Parameters: key_material (str) – material label

then list parameter will consider the provided value of the optional OrientMatrix argument

Parameters: force_extinction (str) – None, use default extinction rules, otherwise use other extinction correspondoing to the label

LaueTools.CrystalParameters.AngleBetweenNormals(HKL1s, HKL2s, Gstar)[source]

compute pairwise angles (in degrees) between reflections or lattice plane normals of two sets according to unit cell metrics Gstar

Parameters

HKL1s – list of [H1,K1,L1]
HKL2s – list of [H2,K2,L2]
Gstar – 3*3 matrix corresponding to reciprocal metric tensor of unit cell (as provided by Gstar_from_directlatticeparams())

Returns

array of pairwise angles between reflections

LaueTools.CrystalParameters.FilterHarmonics_2(hkl, return_indices_toremove=0)[source]

keep only hkl 3d vectors that are representative of direction nh,nk,nl for any h,k,l signed integers

It removes only parallel vector but KEEPs antiparallel vectors (vec , -n vec) with n>0

Parameters

hkl – array of 3d hkl indices
return_indices_toremove – 1, returns indices of element in hkl that have been removed

LaueTools.CrystalParameters.calc_B_RR(latticeparameters, directspace=1, setvolume=False)[source]

Calculate B0 matrix (columns = vectors a*,b*,c*) from direct (real) space lattice parameters (directspace=1)
Calculate a matrix (columns = vectors a,b,c) from direct (real) space lattice parameters (directspace=0)

\(\boldsymbol q_{ortho}=B_0 {\bf G^*}\) where \({\bf G^*}=h{\bf a^*}+k{\bf b^*}+l{\bf c^*}\)

Parameters

latticeparameters –
- [a,b,c, alpha, beta, gamma] (angles are in degrees) if directspace=1
- [a*,b*,c*, alpha*, beta*, gamma*] (angles are in degrees) if directspace=0
directspace –
- 1 (default) converts (reciprocal) direct lattice parameters
  to (direct) reciprocal space calculates “B” matrix in the reciprocal space of input latticeparameters
- 0 converts (reciprocal) direct lattice parameters to (reciprocal) direct space
  calculates “B” matrix in same space of input latticeparameters
setvolume –
- False, sets direct unit cell volume to the true volume from lattice parameters
- 1, sets direct unit cell volume to 1
- ’a**3’, sets direct unit cell volume to a**3
- ’b**3’, sets direct unit cell volume to b**3
- ’c**3’, sets direct unit cell volume to c**3

Returns

B Matrix (triangular up) from crystal (reciprocal space) frame to orthonormal frame matrix

Return type

numpy array

B matrix is used in q=U B G* formula or: as B0 in q= (UB) B0 G*

after Busing Levy, Acta Crysta 22 (1967), p 457

\[\begin{split}\left( \begin{matrix} a^* & b^*\cos \gamma^* & c^*\cos beta^*\\ 0 & b^*\sin \gamma^* &-c^*\sin \beta^*\cos \alpha\\ 0 & 0 & c^*\sin \beta^*\sin \alpha\\ \end{matrix} \right)\end{split}\]

with

\[\cos(\alpha)=(\cos \beta^*\cos \gamma^*-\cos \alpha^*)/(\sin \beta^*\sin \gamma^*)\]

and

\[c^* \sin \beta^* \sin \alpha = 1/c\]

LaueTools.CrystalParameters.DeviatoricStrain_LatticeParams(newUBmat, latticeparams, constantlength='a', verbose=0)[source]

Computes deviatoric strain and new direct (real) lattice parameters from matrix newUBmat (rotation and deformation) considering that one lattice length is chosen to be constant

Zero strain corresponds to reference state of input lattice parameters

Parameters

newUBmat – (3x3) matrix operator including rotation and deformation
latticeparams – 6 lattice parameters [a,b,c,:math:alpha, beta, gamma] in Angstrom and degrees
constantlength – ‘a’,’b’, or ‘c’ to set one length according to the value in latticeparams

Returns

3x3 deviatoric strain tensor)
lattice_parameter_direct_strain (direct (real) lattice parameters)

Return type

3x3 numpy array, 6 elements list

Note

q = newUBmat . B0 . G* where B0 (triangular up matrix) comes from lattice parameters input.
equivalently, q = UBstar_s . G*

LaueTools.CrystalParameters.VolumeCell(latticeparameters)[source]

Computes unit cell volume from lattice parameters (either real or reciprocal)

Parameters: latticeparameters – 6 lattice parameters
Returns: scalar volume

LaueTools.CrystalParameters.VolumeCell(latticeparameters)[source]

Computes unit cell volume from lattice parameters (either real or reciprocal)

Parameters: latticeparameters – 6 lattice parameters
Returns: scalar volume

LaueTools.CrystalParameters.matrix_to_rlat(mat, angles_in_deg=1)[source]

Returns RECIPROCAL lattice parameters of the unit cell a*,b*,c* in columns of mat

Parameters: mat – matrix where columns are respectively a*,b*,c* coordinates in orthonormal frame
Returns: [a*,b*,c*, alpha*, beta*, gamma*] (angles are in degrees)

Note

Reciprocal lattice parameters are contained in UB matrix : q = mat G*

Laue Pattern Simulation

Core module to compute Laue Pattern in various geometry

Main author is J. S. Micha: micha [at] esrf [dot] fr

version July 2019 from LaueTools package hosted in

http://sourceforge.net/projects/lauetools/

or

https://gitlab.esrf.fr/micha/lauetools

LaueTools.lauecore.Quicklist(OrientMatrix, ReciprocBasisVectors, listRSnorm, lambdamin, verbose=0)[source]

return 6 indices min and max boundary values for each Miller index h, k, l to be contained in the largest Ewald Sphere.

Parameters

OrientMatrix – orientation matrix (3*3 matrix)
ReciprocBasisVectors – list of the three vectors a*,b*,c* in the lab frame before rotation with OrientMatrix
listRSnorm – : list of the three reciprocal space lengthes of a*,b*,c*
lambdamin – : lambdamin (in Angstrom) corresponding to energy max

Returns

[[hmin,hmax],[kmin,kmax],[lmin,lmax]]

LaueTools.lauecore.genHKL_np(listn, Extinc)[source]

Generate all Miller indices hkl from indices limits given by listn and taking into account for systematic exctinctions

Parameters

listn ([[hmin,hmax],[kmin,kmax],[lmin,lmax]]) – Miller indices limits (warning: these lists are used in python range (last index is excluded))
Extinc (string) – label corresponding to systematic exctinction rules on h k and l miller indics such as (‘fcc’, ‘bcc’, ‘dia’, …) or ‘no’ for any rules

Returns

array of [h,k,l]

Note

node [0,0,0] is excluded

LaueTools.lauecore.getLaueSpots(wavelmin, wavelmax, crystalsParams, kf_direction='Z>0', OpeningAngleCollection=22.0, fastcompute=0, ResolutionAngstrom=False, verbose=1, dictmaterials=None)[source]

Compute Qxyz vectors and corresponding HKL miller indices for nodes in recicprocal space that can be measured for the given detection geometry and energy bandpass configuration.

Parameters

wavelmin – smallest wavelength in Angstrom
wavelmax – largest wavelength in Angstrom
crystalsParams –
list of SingleCrystalParams, each of them being a list of 4 elements for crystal orientation and strain properties:
- [0](array): is the B matrix a*,b*,c* vectors are expressed in column
  in LaueTools frame in reciprocal angstrom units
- [1](str): peak Extinction rules (‘no’,’fcc’,’dia’, etc…)
- [2](array): orientation matrix
- [3](str): key for material element
kf_direction –
string defining the average geometry, mean value of exit scattered vector: ‘Z>0’ top spots

’Y>0’ one side spots (towards hutch door)

’Y<0’ other side spots

’X>0’ transmission spots

’X<0’ backreflection spots
fastcompute –
- 1, compute reciprocal space (RS) vector BUT NOT the Miller indices
- 0, returns both RS vectors (normalised) and Miller indices
ResolutionAngstrom –
- scalar, smallest interplanar distance ordered in crystal in angstrom.
- None, all reflections will be calculated that can be time-consuming for large unit cell

Returns

list of [Qx,Qy,Qz]s for each grain, list of [H,K,L]s for each grain (fastcompute = 0)
list of [Qx,Qy,Qz]s for each grain, None (fastcompute = 1)

Caution

This method doesn’t create spot instances.

This is done in filterLaueSpots with fastcompute = 0

Caution

finer selection of nodes : on camera , without harmonics can be done later with filterLaueSpots()

Note

lauetools laboratory frame is in this case: x// ki (center of ewald sphere has negative x component) z perp to x and belonging to the plane defined by x and dd vectors (where dd vector is the smallest vector joining sample impact point and points on CCD plane) y is perpendicular to x and z

LaueTools.lauecore.create_spot(pos_vec, miller, detectordistance, allattributes=False, pixelsize=0.08056640625, dim=(2048, 2048))[source]

From reciprocal space position and 3 miller indices create a spot instance (on top camera geometry)

Parameters

pos_vec (list of 3 float) – 3D vector
miller – list of 3 miller indices
detectordistance – approximate distance detector sample (to compute complementary spots attributes)
allattributes – False or 0 not to compute complementary spot attributes
allattributes – boolean

Returns

spot instance

Note

spot.Qxyz is a vector expressed in lauetools frame

X along x-ray and Z towards CCD when CCD on top and y towards experimental hutch door

LaueTools.lauecore.create_spot_np(Qxyz, miller, detectordistance, allattributes=False, pixelsize=0.08056640625, dim=(2048, 2048))[source]

From reciprocal space position and 3 miller indices create a spot instance (on top camera geometry)

Parameters

pos_vec (list of 3 float) – 3D vector
miller – list of 3 miller indices
detectordistance – approximate distance detector sample (to compute complementary spots attributes)
allattributes – False or 0 not to compute complementary spot attributes
allattributes – boolean

Returns

spot instance

Note

spot.Qxyz is a vector expressed in lauetools frame

X along x-ray and Z towards CCD when CCD on top and y towards experimental hutch door

LaueTools.lauecore.filterLaueSpots(vec_and_indices, HarmonicsRemoval=1, fastcompute=0, kf_direction='Z>0', fileOK=0, detectordistance=70.0, detectordiameter=165.0, pixelsize=0.08056640625, dim=(2048, 2048), linestowrite=[['']], verbose=0)[source]

Calculates list of grains spots on camera and without harmonics and on CCD camera from [[spots grain 0],[spots grain 1],etc] => returns [[spots grain 0],[spots grain 1],etc] w / o harmonics and on camera CCD

Parameters

vec_and_indices –
list of elements corresponding to 1 grain, each element is composed by * [0] array of vector
- [1] array of indices
HarmonicsRemoval – 1, removes harmonics according to their miller indices (only for fastcompute = 0)
fastcompute –
- 1, outputs a list for each grain of 2theta spots and a list for each grain of chi spots
  (HARMONICS spots are still HERE!)
- 0, outputs list for each grain of spots with
kf_direction (string) – label for detection geometry (CCD plane with respect to the incoming beam and sample)

Returns

list of spot instances if fastcompute=0
2theta, chi if fastcompute=1

Note

USED IMPORTANTLY in lauecore.SimulateResults lauecore.SimulateLaue
USED in matchingrate.AngularResidues
USED in ParametricLaueSimulator.dosimulation_parametric
USED in AutoindexationGUI.OnSimulate_S3, DetectorCalibration.Reckon_2pts, and others

Todo

add dim in create_spot in various geometries

LaueTools.lauecore.get2ThetaChi_geometry(oncam_vec, oncam_HKL, detectordistance=70.0, pixelsize=0.08056640625, dim=(2048, 2048), kf_direction='Z>0')[source]

computes list of spots instances from oncam_vec (q 3D vectors) and oncam_HKL (miller indices 3D vectors)

Parameters

oncam_vec (array with 3D elements (shape = (n,3))) – q vectors [qx,qy,qz] (corresponding to kf collected on camera)
dim (list or tuple of 2 integers) – CCD frame dimensions (nb pixels, nb pixels)
detectordistance – approximate distance detector sample
detectordistance – float or integer
pixelsize (float) – pixel size in mm

Param

kf_direction : label for detection geometry (CCD plane with respect to the incoming beam and sample)

Type

kf_direction: string

Returns

list of spot instances

Note

USED in lauecore.filterLaueSpots

Todo

to be replaced by something else not using spot class
put this function in LaueGeometry module ?

LaueTools.lauecore.calcSpots_fromHKLlist(UB, B0, HKL, dictCCD)[source]

computes all Laue Spots properties on 2D detector from a list of hkl (given structure by B0 matrix, orientation by UB matrix, and detector geometry by dictCCD)

Parameters

UB (3x3 array (or list)) – orientation matrix (rotation -and if any- strain)
B0 (3x3 array (or list)) – initial a*,b*,c* reciprocal unit cell basis vector in Lauetools frame (x// ki))
HKL (array with shape = (n,3)) – array of Miller indices
dictCCD – dictionnary of CCD properties (with key ‘CCDparam’, ‘pixelsize’,’dim’) for ‘ccdparam’ 5 CCD calibration parameters [dd,xcen,ycen,xbet,xgam], pixelsize in mm, and (dim1, dim2)
dictCCD – dict object

Returns

list of arrays H, K, L, Qx, Qy, Qz, X, Y, twthe, chi, Energy

Fundamental equation \({\bf q} = UB*B0 * {\bf G^*}\) with \({\bf G^*} = h{\bf a^*}+k{\bf b^*}+l{\bf c^*}\)

Note

USED in DetectorCalibration.OnWriteResults, and PlotRefineGUI.onWriteFitFile

LaueTools.lauecore.SimulateLaue(grain, emin, emax, detectorparameters, kf_direction='Z>0', ResolutionAngstrom=False, removeharmonics=0, pixelsize=0.08056640625, dim=(2048, 2048), detectordiameter=None, force_extinction=None, dictmaterials={'3H-SiC': ['3H-SiC', [4.3596, 4.3596, 4.3596, 90, 90, 90], 'dia'], '4H-SiC': ['4H-SiC', [3.073, 3.073, 10.053, 90, 90, 120], 'wurtzite'], 'Ag': ['Ag', [4.085, 4.085, 4.085, 90, 90, 90], 'fcc'], 'Al': ['Al', [4.05, 4.05, 4.05, 90, 90, 90], 'fcc'], 'Al2Cu': ['Al2Cu', [6.063, 6.063, 4.872, 90, 90, 90], 'no'], 'Al2O3': ['Al2O3', [4.785, 4.785, 12.991, 90, 90, 120], 'Al2O3'], 'Al2O3_all': ['Al2O3_all', [4.785, 4.785, 12.991, 90, 90, 120], 'no'], 'AlN': ['AlN', [3.11, 3.11, 4.98, 90.0, 90.0, 120.0], 'wurtzite'], 'AmbiguousTriclinic': ['AmbiguousTriclinic', [3.9, 4, 4.1, 89, 90, 91], 'no'], 'Au': ['Au', [4.078, 4.078, 4.078, 90, 90, 90], 'fcc'], 'CCDL1949': ['CCDL1949', [9.89, 17.85, 5.31, 90, 107.5, 90], 'h+k=2n'], 'CdHgTe': ['CdHgTe', [6.46678, 6.46678, 6.46678, 90, 90, 90], 'dia'], 'CdHgTe_fcc': ['CdHgTe_fcc', [6.46678, 6.46678, 6.46678, 90, 90, 90], 'fcc'], 'CdTe': ['CdTe', [6.487, 6.487, 6.487, 90, 90, 90], 'fcc'], 'CdTeDiagB': ['CdTeDiagB', [4.5721, 7.9191, 11.1993, 90, 90, 90], 'no'], 'Crocidolite': ['Crocidolite', [9.811, 18.013, 5.326, 90, 103.68, 90], 'no'], 'Crocidolite_2': ['Crocidolite_2', [9.76, 17.93, 5.35, 90, 103.6, 90], 'no'], 'Crocidolite_2_72deg': ['Crocidolite_2', [9.76, 17.93, 5.35, 90, 76.4, 90], 'no'], 'Crocidolite_small': ['Crocidolite_small', [3.2533333333333334, 5.976666666666667, 1.7833333333333332, 90, 103.6, 90], 'no'], 'Crocidolite_whittaker_1949': ['Crocidolite_whittaker_1949', [9.89, 17.85, 5.31, 90, 107.5, 90], 'no'], 'Cu': ['Cu', [3.6, 3.6, 3.6, 90, 90, 90], 'fcc'], 'Cu6Sn5_monoclinic': ['Cu6Sn5_monoclinic', [11.02, 7.28, 9.827, 90, 98.84, 90], 'no'], 'Cu6Sn5_tetra': ['Cu6Sn5_tetra', [3.608, 3.608, 5.037, 90, 90, 90], 'no'], 'DIA': ['DIA', [5.0, 5.0, 5.0, 90, 90, 90], 'dia'], 'DIAs': ['DIAs', [3.56683, 3.56683, 3.56683, 90, 90, 90], 'dia'], 'DarinaMolecule': ['DarinaMolecule', [9.4254, 13.5004, 13.8241, 61.83, 84.555, 75.231], 'no'], 'FCC': ['FCC', [5.0, 5.0, 5.0, 90, 90, 90], 'fcc'], 'Fe': ['Fe', [2.856, 2.856, 2.856, 90, 90, 90], 'bcc'], 'Fe2Ta': ['Fe2Ta', [4.83, 4.83, 0.788, 90, 90, 120], 'no'], 'FeAl': ['FeAl', [5.871, 5.871, 5.871, 90, 90, 90], 'fcc'], 'FePS3': ['FePS3', [5, 10, 7, 90, 107, 90], 'no'], 'GaAs': ['GaAs', [5.65325, 5.65325, 5.65325, 90, 90, 90], 'dia'], 'GaAs_wurtz': ['GaAs_wurtz', [5.65325, 5.65325, 5.9, 90, 90, 90], 'wurtzite'], 'GaN': ['GaN', [3.189, 3.189, 5.185, 90, 90, 120], 'wurtzite'], 'GaN_all': ['GaN_all', [3.189, 3.189, 5.185, 90, 90, 120], 'no'], 'Ge': ['Ge', [5.6575, 5.6575, 5.6575, 90, 90, 90], 'dia'], 'Ge_compressedhydro': ['Ge_compressedhydro', [5.64, 5.64, 5.64, 90, 90, 90.0], 'dia'], 'Ge_s': ['Ge_s', [5.6575, 5.6575, 5.6575, 90, 90, 89.5], 'dia'], 'Getest': ['Getest', [5.6575, 5.6575, 5.6574, 90, 90, 90], 'dia'], 'Hematite': ['Hematite', [5.03459, 5.03459, 13.7533, 90, 90, 120], 'no'], 'In': ['In', [3.2517, 3.2517, 4.9459, 90, 90, 90], 'h+k+l=2n'], 'In2Bi': ['In2Bi', [5.496, 5.496, 6.585, 90, 90, 120], 'no'], 'InGaN': ['InGaN', [3.3609999999999998, 3.3609999999999998, 5.439, 90, 90, 120], 'wurtzite'], 'InN': ['InN', [3.533, 3.533, 5.693, 90, 90, 120], 'wurtzite'], 'In_distorted': ['In_distorted', [3.2517, 3.251133, 4.818608, 89.982926, 90.007213, 95.379102], 'h+k+l=2n'], 'In_epsilon': ['In_epsilon', [3.47, 3.47, 4.49, 90, 90, 90], 'no'], 'Magnetite': ['Magnetite', [8.391, 8.391, 8.391, 90, 90, 90], 'dia'], 'Magnetite_fcc': ['Magnetite_fcc', [8.391, 8.391, 8.391, 90, 90, 90], 'fcc'], 'Magnetite_sc': ['Magnetite_sc', [8.391, 8.391, 8.391, 90, 90, 90], 'no'], 'Nd45': ['Nd45', [5.4884, 5.4884, 5.4884, 90, 90, 90], 'fcc'], 'Ni': ['Ni', [3.5238, 3.5238, 3.5238, 90, 90, 90], 'fcc'], 'NiO': ['NiO', [2.96, 2.96, 7.23, 90, 90, 120], 'no'], 'NiTi': ['NiTi', [3.5506, 3.5506, 3.5506, 90, 90, 90], 'fcc'], 'Olivine_fayalite': ['Olivine_fayalite', [4.8211, 10.4779, 6.0889, 90, 90, 90], 'no'], 'Olivine_forsterite': ['Olivine_forsterite', [4.754, 10.1971, 5.9806, 90, 90, 90], 'no'], 'Olivine_mantle': ['Olivine_mantle', [4.7646, 10.2296, 5.9942, 90, 90, 90], 'no'], 'SC': ['SC', [1.0, 1.0, 1.0, 90, 90, 90], 'no'], 'SC5': ['SC5', [5.0, 5.0, 5.0, 90, 90, 90], 'no'], 'SC7': ['SC7', [7.0, 7.0, 7.0, 90, 90, 90], 'no'], 'Sb': ['Sb', [4.3, 4.3, 11.3, 90, 90, 120], 'no'], 'Si': ['Si', [5.4309, 5.4309, 5.4309, 90, 90, 90], 'dia'], 'Sn_beta': ['Sn_beta', [5.83, 5.83, 3.18, 90, 90, 90], 'SG141'], 'Sn_beta_all': ['Sn_all', [5.83, 5.83, 3.18, 90, 90, 90], 'no'], 'Ti': ['Ti', [2.95, 2.95, 4.68, 90, 90, 120], 'no'], 'Ti2AlN': ['Ti2AlN', [2.989, 2.989, 13.624, 90, 90, 120], 'Ti2AlN'], 'Ti2AlN_w': ['Ti2AlN_w', [2.989, 2.989, 13.624, 90, 90, 120], 'wurtzite'], 'Ti_beta': ['Ti_beta', [3.2587, 3.2587, 3.2587, 90, 90, 90], 'bcc'], 'Ti_omega': ['Ti_omega', [4.6085, 4.6085, 2.8221, 90, 90, 120], 'no'], 'Ti_s': ['Ti_s', [3.0, 3.0, 4.7, 90.5, 89.5, 120.5], 'no'], 'UO2': ['UO2', [5.47, 5.47, 5.47, 90, 90, 90], 'fcc'], 'VO2M1': ['VO2M1', [5.75175, 4.52596, 5.38326, 90.0, 122.6148, 90.0], 'VO2_mono'], 'VO2M2': ['VO2M2', [4.5546, 4.5546, 2.8514, 90.0, 90, 90.0], 'no'], 'VO2R': ['VO2R', [4.5546, 4.5546, 2.8514, 90.0, 90, 90.0], 'rutile'], 'W': ['W', [3.1652, 3.1652, 3.1652, 90, 90, 90], 'bcc'], 'Y2SiO5': ['Y2SiO5', [10.34, 6.689, 12.38, 90.0, 102.5, 90.0], 'no'], 'YAG': ['YAG', [9.2, 9.2, 9.2, 90, 90, 90], 'no'], 'ZnCuOCl': ['ZnCuOCl', [6.839, 6.839, 14.08, 90.0, 90, 120.0], 'SG166'], 'ZnCuOCl_all': ['ZnCuOCl_all', [6.839, 6.839, 14.08, 90.0, 90, 120.0], 'no'], 'ZnO': ['ZnO', [3.252, 3.252, 5.213, 90, 90, 120], 'wurtzite'], 'ZrO2': ['ZrO2', [5.1505, 5.2116, 5.3173, 90, 99.23, 90], 'VO2_mono'], 'ZrO2Y2O3': ['ZrO2Y2O3', [5.1378, 5.1378, 5.1378, 90, 90, 90], 'fcc'], 'ZrO2_1200C': ['ZrO2_1200C', [3.6406, 3.6406, 5.278, 90, 90, 90], 'h+k+l=2n'], 'ZrO2fake1': ['ZrO2fake1', [5.1505, 5.048116, 4.988933, 90, 99.23, 90], 'VO2_mono'], 'ZrO2swapac': ['ZrO2swapac', [5.3173, 5.2116, 5.1505, 90, 99.23, 90], 'VO2_mono'], 'ZrUO2_corium': ['ZrUO2_corium', [5.47, 5.47, 5.47, 90, 90, 90], 'fcc'], 'alphaQuartz': ['alphaQuartz', [4.9, 4.9, 5.4, 90, 90, 120], 'no'], 'betaQuartznew': ['betaQuartznew', [4.9, 4.9, 6.685, 90, 90, 120], 'no'], 'bigpro': ['bigpro', [112.0, 112.0, 136.0, 90, 90, 90], 'no'], 'dummy': ['dummy', [4.0, 8.0, 2.0, 90, 90, 90], 'no'], 'feldspath': ['feldspath', [8.59, 12.985, 7.213, 90, 116.0, 90], 'no'], 'ferrydrite': ['ferrydrite', [2.96, 2.96, 9.4, 90, 90, 120], 'no'], 'hexagonal': ['hexagonal', [1.0, 1.0, 3.0, 90, 90, 120.0], 'no'], 'inputB': ['inputB', [1.0, 1.0, 1.0, 90, 90, 90], 'no'], 'quartz_alpha': ['quartz_alpha', [4.913, 4.913, 5.404, 90, 90, 120], 'no'], 'smallpro': ['smallpro', [20.0, 4.8, 49.0, 90, 90, 90], 'no'], 'test_reference': ['test_reference', [3.2, 4.5, 5.2, 83, 92.0, 122], 'wurtzite'], 'test_solution': ['test_solution', [3.252, 4.48, 5.213, 83.2569, 92.125478, 122.364], 'wurtzite'], 'testindex': ['testindex', [2.0, 1.0, 4.0, 90, 90, 90], 'no'], 'testindex2': ['testindex2', [2.0, 1.0, 4.0, 75, 90, 120], 'no']}, version=1)[source]

Computes Laue Pattern spots positions, scattering angles, miller indices: for a SINGLE grain or Xtal

Parameters

grain – crystal parameters made of a 4 elements list
emin – minimum bandpass energy (keV)
emax – maximum bandpass energy (keV)
removeharmonics –
- 1, removes harmonics spots and keep fondamental spots (or reciprocal direction)
  (with lowest Miller indices)
- 0 keep all spots (including harmonics)

Returns

single grain data: Twicetheta, Chi, Miller_ind, posx, posy, Energy

Todo

To update to accept kf_direction not only in reflection geometry

Note

USED in detectorCalibration…simulate_theo for non routine geometry (ie except Z>0 (reflection top) X>0 (transmission)

LaueTools.lauecore.SimulateLaue_full_np(grain, emin, emax, detectorparameters, kf_direction='Z>0', ResolutionAngstrom=False, removeharmonics=0, pixelsize=0.08056640625, dim=(2048, 2048), detectordiameter=None, force_extinction=None, dictmaterials={'3H-SiC': ['3H-SiC', [4.3596, 4.3596, 4.3596, 90, 90, 90], 'dia'], '4H-SiC': ['4H-SiC', [3.073, 3.073, 10.053, 90, 90, 120], 'wurtzite'], 'Ag': ['Ag', [4.085, 4.085, 4.085, 90, 90, 90], 'fcc'], 'Al': ['Al', [4.05, 4.05, 4.05, 90, 90, 90], 'fcc'], 'Al2Cu': ['Al2Cu', [6.063, 6.063, 4.872, 90, 90, 90], 'no'], 'Al2O3': ['Al2O3', [4.785, 4.785, 12.991, 90, 90, 120], 'Al2O3'], 'Al2O3_all': ['Al2O3_all', [4.785, 4.785, 12.991, 90, 90, 120], 'no'], 'AlN': ['AlN', [3.11, 3.11, 4.98, 90.0, 90.0, 120.0], 'wurtzite'], 'AmbiguousTriclinic': ['AmbiguousTriclinic', [3.9, 4, 4.1, 89, 90, 91], 'no'], 'Au': ['Au', [4.078, 4.078, 4.078, 90, 90, 90], 'fcc'], 'CCDL1949': ['CCDL1949', [9.89, 17.85, 5.31, 90, 107.5, 90], 'h+k=2n'], 'CdHgTe': ['CdHgTe', [6.46678, 6.46678, 6.46678, 90, 90, 90], 'dia'], 'CdHgTe_fcc': ['CdHgTe_fcc', [6.46678, 6.46678, 6.46678, 90, 90, 90], 'fcc'], 'CdTe': ['CdTe', [6.487, 6.487, 6.487, 90, 90, 90], 'fcc'], 'CdTeDiagB': ['CdTeDiagB', [4.5721, 7.9191, 11.1993, 90, 90, 90], 'no'], 'Crocidolite': ['Crocidolite', [9.811, 18.013, 5.326, 90, 103.68, 90], 'no'], 'Crocidolite_2': ['Crocidolite_2', [9.76, 17.93, 5.35, 90, 103.6, 90], 'no'], 'Crocidolite_2_72deg': ['Crocidolite_2', [9.76, 17.93, 5.35, 90, 76.4, 90], 'no'], 'Crocidolite_small': ['Crocidolite_small', [3.2533333333333334, 5.976666666666667, 1.7833333333333332, 90, 103.6, 90], 'no'], 'Crocidolite_whittaker_1949': ['Crocidolite_whittaker_1949', [9.89, 17.85, 5.31, 90, 107.5, 90], 'no'], 'Cu': ['Cu', [3.6, 3.6, 3.6, 90, 90, 90], 'fcc'], 'Cu6Sn5_monoclinic': ['Cu6Sn5_monoclinic', [11.02, 7.28, 9.827, 90, 98.84, 90], 'no'], 'Cu6Sn5_tetra': ['Cu6Sn5_tetra', [3.608, 3.608, 5.037, 90, 90, 90], 'no'], 'DIA': ['DIA', [5.0, 5.0, 5.0, 90, 90, 90], 'dia'], 'DIAs': ['DIAs', [3.56683, 3.56683, 3.56683, 90, 90, 90], 'dia'], 'DarinaMolecule': ['DarinaMolecule', [9.4254, 13.5004, 13.8241, 61.83, 84.555, 75.231], 'no'], 'FCC': ['FCC', [5.0, 5.0, 5.0, 90, 90, 90], 'fcc'], 'Fe': ['Fe', [2.856, 2.856, 2.856, 90, 90, 90], 'bcc'], 'Fe2Ta': ['Fe2Ta', [4.83, 4.83, 0.788, 90, 90, 120], 'no'], 'FeAl': ['FeAl', [5.871, 5.871, 5.871, 90, 90, 90], 'fcc'], 'FePS3': ['FePS3', [5, 10, 7, 90, 107, 90], 'no'], 'GaAs': ['GaAs', [5.65325, 5.65325, 5.65325, 90, 90, 90], 'dia'], 'GaAs_wurtz': ['GaAs_wurtz', [5.65325, 5.65325, 5.9, 90, 90, 90], 'wurtzite'], 'GaN': ['GaN', [3.189, 3.189, 5.185, 90, 90, 120], 'wurtzite'], 'GaN_all': ['GaN_all', [3.189, 3.189, 5.185, 90, 90, 120], 'no'], 'Ge': ['Ge', [5.6575, 5.6575, 5.6575, 90, 90, 90], 'dia'], 'Ge_compressedhydro': ['Ge_compressedhydro', [5.64, 5.64, 5.64, 90, 90, 90.0], 'dia'], 'Ge_s': ['Ge_s', [5.6575, 5.6575, 5.6575, 90, 90, 89.5], 'dia'], 'Getest': ['Getest', [5.6575, 5.6575, 5.6574, 90, 90, 90], 'dia'], 'Hematite': ['Hematite', [5.03459, 5.03459, 13.7533, 90, 90, 120], 'no'], 'In': ['In', [3.2517, 3.2517, 4.9459, 90, 90, 90], 'h+k+l=2n'], 'In2Bi': ['In2Bi', [5.496, 5.496, 6.585, 90, 90, 120], 'no'], 'InGaN': ['InGaN', [3.3609999999999998, 3.3609999999999998, 5.439, 90, 90, 120], 'wurtzite'], 'InN': ['InN', [3.533, 3.533, 5.693, 90, 90, 120], 'wurtzite'], 'In_distorted': ['In_distorted', [3.2517, 3.251133, 4.818608, 89.982926, 90.007213, 95.379102], 'h+k+l=2n'], 'In_epsilon': ['In_epsilon', [3.47, 3.47, 4.49, 90, 90, 90], 'no'], 'Magnetite': ['Magnetite', [8.391, 8.391, 8.391, 90, 90, 90], 'dia'], 'Magnetite_fcc': ['Magnetite_fcc', [8.391, 8.391, 8.391, 90, 90, 90], 'fcc'], 'Magnetite_sc': ['Magnetite_sc', [8.391, 8.391, 8.391, 90, 90, 90], 'no'], 'Nd45': ['Nd45', [5.4884, 5.4884, 5.4884, 90, 90, 90], 'fcc'], 'Ni': ['Ni', [3.5238, 3.5238, 3.5238, 90, 90, 90], 'fcc'], 'NiO': ['NiO', [2.96, 2.96, 7.23, 90, 90, 120], 'no'], 'NiTi': ['NiTi', [3.5506, 3.5506, 3.5506, 90, 90, 90], 'fcc'], 'Olivine_fayalite': ['Olivine_fayalite', [4.8211, 10.4779, 6.0889, 90, 90, 90], 'no'], 'Olivine_forsterite': ['Olivine_forsterite', [4.754, 10.1971, 5.9806, 90, 90, 90], 'no'], 'Olivine_mantle': ['Olivine_mantle', [4.7646, 10.2296, 5.9942, 90, 90, 90], 'no'], 'SC': ['SC', [1.0, 1.0, 1.0, 90, 90, 90], 'no'], 'SC5': ['SC5', [5.0, 5.0, 5.0, 90, 90, 90], 'no'], 'SC7': ['SC7', [7.0, 7.0, 7.0, 90, 90, 90], 'no'], 'Sb': ['Sb', [4.3, 4.3, 11.3, 90, 90, 120], 'no'], 'Si': ['Si', [5.4309, 5.4309, 5.4309, 90, 90, 90], 'dia'], 'Sn_beta': ['Sn_beta', [5.83, 5.83, 3.18, 90, 90, 90], 'SG141'], 'Sn_beta_all': ['Sn_all', [5.83, 5.83, 3.18, 90, 90, 90], 'no'], 'Ti': ['Ti', [2.95, 2.95, 4.68, 90, 90, 120], 'no'], 'Ti2AlN': ['Ti2AlN', [2.989, 2.989, 13.624, 90, 90, 120], 'Ti2AlN'], 'Ti2AlN_w': ['Ti2AlN_w', [2.989, 2.989, 13.624, 90, 90, 120], 'wurtzite'], 'Ti_beta': ['Ti_beta', [3.2587, 3.2587, 3.2587, 90, 90, 90], 'bcc'], 'Ti_omega': ['Ti_omega', [4.6085, 4.6085, 2.8221, 90, 90, 120], 'no'], 'Ti_s': ['Ti_s', [3.0, 3.0, 4.7, 90.5, 89.5, 120.5], 'no'], 'UO2': ['UO2', [5.47, 5.47, 5.47, 90, 90, 90], 'fcc'], 'VO2M1': ['VO2M1', [5.75175, 4.52596, 5.38326, 90.0, 122.6148, 90.0], 'VO2_mono'], 'VO2M2': ['VO2M2', [4.5546, 4.5546, 2.8514, 90.0, 90, 90.0], 'no'], 'VO2R': ['VO2R', [4.5546, 4.5546, 2.8514, 90.0, 90, 90.0], 'rutile'], 'W': ['W', [3.1652, 3.1652, 3.1652, 90, 90, 90], 'bcc'], 'Y2SiO5': ['Y2SiO5', [10.34, 6.689, 12.38, 90.0, 102.5, 90.0], 'no'], 'YAG': ['YAG', [9.2, 9.2, 9.2, 90, 90, 90], 'no'], 'ZnCuOCl': ['ZnCuOCl', [6.839, 6.839, 14.08, 90.0, 90, 120.0], 'SG166'], 'ZnCuOCl_all': ['ZnCuOCl_all', [6.839, 6.839, 14.08, 90.0, 90, 120.0], 'no'], 'ZnO': ['ZnO', [3.252, 3.252, 5.213, 90, 90, 120], 'wurtzite'], 'ZrO2': ['ZrO2', [5.1505, 5.2116, 5.3173, 90, 99.23, 90], 'VO2_mono'], 'ZrO2Y2O3': ['ZrO2Y2O3', [5.1378, 5.1378, 5.1378, 90, 90, 90], 'fcc'], 'ZrO2_1200C': ['ZrO2_1200C', [3.6406, 3.6406, 5.278, 90, 90, 90], 'h+k+l=2n'], 'ZrO2fake1': ['ZrO2fake1', [5.1505, 5.048116, 4.988933, 90, 99.23, 90], 'VO2_mono'], 'ZrO2swapac': ['ZrO2swapac', [5.3173, 5.2116, 5.1505, 90, 99.23, 90], 'VO2_mono'], 'ZrUO2_corium': ['ZrUO2_corium', [5.47, 5.47, 5.47, 90, 90, 90], 'fcc'], 'alphaQuartz': ['alphaQuartz', [4.9, 4.9, 5.4, 90, 90, 120], 'no'], 'betaQuartznew': ['betaQuartznew', [4.9, 4.9, 6.685, 90, 90, 120], 'no'], 'bigpro': ['bigpro', [112.0, 112.0, 136.0, 90, 90, 90], 'no'], 'dummy': ['dummy', [4.0, 8.0, 2.0, 90, 90, 90], 'no'], 'feldspath': ['feldspath', [8.59, 12.985, 7.213, 90, 116.0, 90], 'no'], 'ferrydrite': ['ferrydrite', [2.96, 2.96, 9.4, 90, 90, 120], 'no'], 'hexagonal': ['hexagonal', [1.0, 1.0, 3.0, 90, 90, 120.0], 'no'], 'inputB': ['inputB', [1.0, 1.0, 1.0, 90, 90, 90], 'no'], 'quartz_alpha': ['quartz_alpha', [4.913, 4.913, 5.404, 90, 90, 120], 'no'], 'smallpro': ['smallpro', [20.0, 4.8, 49.0, 90, 90, 90], 'no'], 'test_reference': ['test_reference', [3.2, 4.5, 5.2, 83, 92.0, 122], 'wurtzite'], 'test_solution': ['test_solution', [3.252, 4.48, 5.213, 83.2569, 92.125478, 122.364], 'wurtzite'], 'testindex': ['testindex', [2.0, 1.0, 4.0, 90, 90, 90], 'no'], 'testindex2': ['testindex2', [2.0, 1.0, 4.0, 75, 90, 120], 'no']}, verbose=0, depth=None)[source]

Compute Laue Pattern spots positions, scattering angles, miller indices: for a SINGLE grain or Xtal using numpy vectorization

Parameters

grain – crystal parameters in a 4 elements list
emin – minimum bandpass energy (keV)
emax – maximum bandpass energy (keV)
removeharmonics – 1, remove harmonics spots and keep fondamental spots (with lowest Miller indices)
depth – depth (in microns) of the sample point that produces Laue pattern. Default = 0 (impact point at sample surface). Positive depth towards inside the sample (// k_i)

Returns

single grain data: Twicetheta, Chi, Miller_ind, posx, posy, Energy

Todo

update to accept kf_direction not only in reflection geometry

Note

USED in detectorCalibration…simulate_theo for routine geometry Z>0 (reflection top) X>0 (transmission)

LaueTools.lauecore.SimulateResult(grain, emin, emax, simulparameters, fastcompute=1, ResolutionAngstrom=False, dictmaterials={'3H-SiC': ['3H-SiC', [4.3596, 4.3596, 4.3596, 90, 90, 90], 'dia'], '4H-SiC': ['4H-SiC', [3.073, 3.073, 10.053, 90, 90, 120], 'wurtzite'], 'Ag': ['Ag', [4.085, 4.085, 4.085, 90, 90, 90], 'fcc'], 'Al': ['Al', [4.05, 4.05, 4.05, 90, 90, 90], 'fcc'], 'Al2Cu': ['Al2Cu', [6.063, 6.063, 4.872, 90, 90, 90], 'no'], 'Al2O3': ['Al2O3', [4.785, 4.785, 12.991, 90, 90, 120], 'Al2O3'], 'Al2O3_all': ['Al2O3_all', [4.785, 4.785, 12.991, 90, 90, 120], 'no'], 'AlN': ['AlN', [3.11, 3.11, 4.98, 90.0, 90.0, 120.0], 'wurtzite'], 'AmbiguousTriclinic': ['AmbiguousTriclinic', [3.9, 4, 4.1, 89, 90, 91], 'no'], 'Au': ['Au', [4.078, 4.078, 4.078, 90, 90, 90], 'fcc'], 'CCDL1949': ['CCDL1949', [9.89, 17.85, 5.31, 90, 107.5, 90], 'h+k=2n'], 'CdHgTe': ['CdHgTe', [6.46678, 6.46678, 6.46678, 90, 90, 90], 'dia'], 'CdHgTe_fcc': ['CdHgTe_fcc', [6.46678, 6.46678, 6.46678, 90, 90, 90], 'fcc'], 'CdTe': ['CdTe', [6.487, 6.487, 6.487, 90, 90, 90], 'fcc'], 'CdTeDiagB': ['CdTeDiagB', [4.5721, 7.9191, 11.1993, 90, 90, 90], 'no'], 'Crocidolite': ['Crocidolite', [9.811, 18.013, 5.326, 90, 103.68, 90], 'no'], 'Crocidolite_2': ['Crocidolite_2', [9.76, 17.93, 5.35, 90, 103.6, 90], 'no'], 'Crocidolite_2_72deg': ['Crocidolite_2', [9.76, 17.93, 5.35, 90, 76.4, 90], 'no'], 'Crocidolite_small': ['Crocidolite_small', [3.2533333333333334, 5.976666666666667, 1.7833333333333332, 90, 103.6, 90], 'no'], 'Crocidolite_whittaker_1949': ['Crocidolite_whittaker_1949', [9.89, 17.85, 5.31, 90, 107.5, 90], 'no'], 'Cu': ['Cu', [3.6, 3.6, 3.6, 90, 90, 90], 'fcc'], 'Cu6Sn5_monoclinic': ['Cu6Sn5_monoclinic', [11.02, 7.28, 9.827, 90, 98.84, 90], 'no'], 'Cu6Sn5_tetra': ['Cu6Sn5_tetra', [3.608, 3.608, 5.037, 90, 90, 90], 'no'], 'DIA': ['DIA', [5.0, 5.0, 5.0, 90, 90, 90], 'dia'], 'DIAs': ['DIAs', [3.56683, 3.56683, 3.56683, 90, 90, 90], 'dia'], 'DarinaMolecule': ['DarinaMolecule', [9.4254, 13.5004, 13.8241, 61.83, 84.555, 75.231], 'no'], 'FCC': ['FCC', [5.0, 5.0, 5.0, 90, 90, 90], 'fcc'], 'Fe': ['Fe', [2.856, 2.856, 2.856, 90, 90, 90], 'bcc'], 'Fe2Ta': ['Fe2Ta', [4.83, 4.83, 0.788, 90, 90, 120], 'no'], 'FeAl': ['FeAl', [5.871, 5.871, 5.871, 90, 90, 90], 'fcc'], 'FePS3': ['FePS3', [5, 10, 7, 90, 107, 90], 'no'], 'GaAs': ['GaAs', [5.65325, 5.65325, 5.65325, 90, 90, 90], 'dia'], 'GaAs_wurtz': ['GaAs_wurtz', [5.65325, 5.65325, 5.9, 90, 90, 90], 'wurtzite'], 'GaN': ['GaN', [3.189, 3.189, 5.185, 90, 90, 120], 'wurtzite'], 'GaN_all': ['GaN_all', [3.189, 3.189, 5.185, 90, 90, 120], 'no'], 'Ge': ['Ge', [5.6575, 5.6575, 5.6575, 90, 90, 90], 'dia'], 'Ge_compressedhydro': ['Ge_compressedhydro', [5.64, 5.64, 5.64, 90, 90, 90.0], 'dia'], 'Ge_s': ['Ge_s', [5.6575, 5.6575, 5.6575, 90, 90, 89.5], 'dia'], 'Getest': ['Getest', [5.6575, 5.6575, 5.6574, 90, 90, 90], 'dia'], 'Hematite': ['Hematite', [5.03459, 5.03459, 13.7533, 90, 90, 120], 'no'], 'In': ['In', [3.2517, 3.2517, 4.9459, 90, 90, 90], 'h+k+l=2n'], 'In2Bi': ['In2Bi', [5.496, 5.496, 6.585, 90, 90, 120], 'no'], 'InGaN': ['InGaN', [3.3609999999999998, 3.3609999999999998, 5.439, 90, 90, 120], 'wurtzite'], 'InN': ['InN', [3.533, 3.533, 5.693, 90, 90, 120], 'wurtzite'], 'In_distorted': ['In_distorted', [3.2517, 3.251133, 4.818608, 89.982926, 90.007213, 95.379102], 'h+k+l=2n'], 'In_epsilon': ['In_epsilon', [3.47, 3.47, 4.49, 90, 90, 90], 'no'], 'Magnetite': ['Magnetite', [8.391, 8.391, 8.391, 90, 90, 90], 'dia'], 'Magnetite_fcc': ['Magnetite_fcc', [8.391, 8.391, 8.391, 90, 90, 90], 'fcc'], 'Magnetite_sc': ['Magnetite_sc', [8.391, 8.391, 8.391, 90, 90, 90], 'no'], 'Nd45': ['Nd45', [5.4884, 5.4884, 5.4884, 90, 90, 90], 'fcc'], 'Ni': ['Ni', [3.5238, 3.5238, 3.5238, 90, 90, 90], 'fcc'], 'NiO': ['NiO', [2.96, 2.96, 7.23, 90, 90, 120], 'no'], 'NiTi': ['NiTi', [3.5506, 3.5506, 3.5506, 90, 90, 90], 'fcc'], 'Olivine_fayalite': ['Olivine_fayalite', [4.8211, 10.4779, 6.0889, 90, 90, 90], 'no'], 'Olivine_forsterite': ['Olivine_forsterite', [4.754, 10.1971, 5.9806, 90, 90, 90], 'no'], 'Olivine_mantle': ['Olivine_mantle', [4.7646, 10.2296, 5.9942, 90, 90, 90], 'no'], 'SC': ['SC', [1.0, 1.0, 1.0, 90, 90, 90], 'no'], 'SC5': ['SC5', [5.0, 5.0, 5.0, 90, 90, 90], 'no'], 'SC7': ['SC7', [7.0, 7.0, 7.0, 90, 90, 90], 'no'], 'Sb': ['Sb', [4.3, 4.3, 11.3, 90, 90, 120], 'no'], 'Si': ['Si', [5.4309, 5.4309, 5.4309, 90, 90, 90], 'dia'], 'Sn_beta': ['Sn_beta', [5.83, 5.83, 3.18, 90, 90, 90], 'SG141'], 'Sn_beta_all': ['Sn_all', [5.83, 5.83, 3.18, 90, 90, 90], 'no'], 'Ti': ['Ti', [2.95, 2.95, 4.68, 90, 90, 120], 'no'], 'Ti2AlN': ['Ti2AlN', [2.989, 2.989, 13.624, 90, 90, 120], 'Ti2AlN'], 'Ti2AlN_w': ['Ti2AlN_w', [2.989, 2.989, 13.624, 90, 90, 120], 'wurtzite'], 'Ti_beta': ['Ti_beta', [3.2587, 3.2587, 3.2587, 90, 90, 90], 'bcc'], 'Ti_omega': ['Ti_omega', [4.6085, 4.6085, 2.8221, 90, 90, 120], 'no'], 'Ti_s': ['Ti_s', [3.0, 3.0, 4.7, 90.5, 89.5, 120.5], 'no'], 'UO2': ['UO2', [5.47, 5.47, 5.47, 90, 90, 90], 'fcc'], 'VO2M1': ['VO2M1', [5.75175, 4.52596, 5.38326, 90.0, 122.6148, 90.0], 'VO2_mono'], 'VO2M2': ['VO2M2', [4.5546, 4.5546, 2.8514, 90.0, 90, 90.0], 'no'], 'VO2R': ['VO2R', [4.5546, 4.5546, 2.8514, 90.0, 90, 90.0], 'rutile'], 'W': ['W', [3.1652, 3.1652, 3.1652, 90, 90, 90], 'bcc'], 'Y2SiO5': ['Y2SiO5', [10.34, 6.689, 12.38, 90.0, 102.5, 90.0], 'no'], 'YAG': ['YAG', [9.2, 9.2, 9.2, 90, 90, 90], 'no'], 'ZnCuOCl': ['ZnCuOCl', [6.839, 6.839, 14.08, 90.0, 90, 120.0], 'SG166'], 'ZnCuOCl_all': ['ZnCuOCl_all', [6.839, 6.839, 14.08, 90.0, 90, 120.0], 'no'], 'ZnO': ['ZnO', [3.252, 3.252, 5.213, 90, 90, 120], 'wurtzite'], 'ZrO2': ['ZrO2', [5.1505, 5.2116, 5.3173, 90, 99.23, 90], 'VO2_mono'], 'ZrO2Y2O3': ['ZrO2Y2O3', [5.1378, 5.1378, 5.1378, 90, 90, 90], 'fcc'], 'ZrO2_1200C': ['ZrO2_1200C', [3.6406, 3.6406, 5.278, 90, 90, 90], 'h+k+l=2n'], 'ZrO2fake1': ['ZrO2fake1', [5.1505, 5.048116, 4.988933, 90, 99.23, 90], 'VO2_mono'], 'ZrO2swapac': ['ZrO2swapac', [5.3173, 5.2116, 5.1505, 90, 99.23, 90], 'VO2_mono'], 'ZrUO2_corium': ['ZrUO2_corium', [5.47, 5.47, 5.47, 90, 90, 90], 'fcc'], 'alphaQuartz': ['alphaQuartz', [4.9, 4.9, 5.4, 90, 90, 120], 'no'], 'betaQuartznew': ['betaQuartznew', [4.9, 4.9, 6.685, 90, 90, 120], 'no'], 'bigpro': ['bigpro', [112.0, 112.0, 136.0, 90, 90, 90], 'no'], 'dummy': ['dummy', [4.0, 8.0, 2.0, 90, 90, 90], 'no'], 'feldspath': ['feldspath', [8.59, 12.985, 7.213, 90, 116.0, 90], 'no'], 'ferrydrite': ['ferrydrite', [2.96, 2.96, 9.4, 90, 90, 120], 'no'], 'hexagonal': ['hexagonal', [1.0, 1.0, 3.0, 90, 90, 120.0], 'no'], 'inputB': ['inputB', [1.0, 1.0, 1.0, 90, 90, 90], 'no'], 'quartz_alpha': ['quartz_alpha', [4.913, 4.913, 5.404, 90, 90, 120], 'no'], 'smallpro': ['smallpro', [20.0, 4.8, 49.0, 90, 90, 90], 'no'], 'test_reference': ['test_reference', [3.2, 4.5, 5.2, 83, 92.0, 122], 'wurtzite'], 'test_solution': ['test_solution', [3.252, 4.48, 5.213, 83.2569, 92.125478, 122.364], 'wurtzite'], 'testindex': ['testindex', [2.0, 1.0, 4.0, 90, 90, 90], 'no'], 'testindex2': ['testindex2', [2.0, 1.0, 4.0, 75, 90, 120], 'no']})[source]

Simulates 2theta chi of Laue Pattern spots for ONE SINGLE grain

Parameters

grain – crystal parameters in a 4 elements list
emin – minimum bandpass energy (keV)
emax – maximum bandpass energy (keV)

Returns

2theta, chi

Warning

Need of approximate detector distance and diameter to restrict simulation to a limited solid angle

Note

USED: in AutoindexationGUI.OnStart, LaueToolsGUI.OnCheckOrientationMatrix
USED also IndexingImageMatching, lauecore.SimulateLaue_merge

2D Detection Geometry

Module of lauetools project to compute Laue spots position on CCD camera. It handles detection and source geometry.

Warning

The frame (LT2) considered in this package (with y axis parallel to the incoming beam) in not the LaueTools frame (for which x is parallel to the incoming beam)

JS Micha June 2019

Vectors Definitions
- q momentum transfer vector from resp. incoming and outgoing wave vector ki and kf, \(q=kf-ki\)
- When a Laue spot exists, q is equal to the one node of the reciprocal lattice given by G* vector
- G* is perpendicular to atomic planes defined by the three Miller indices h,k,l
  such as G***=h**a* + k**b*** +l**c*** where a*, b*, and c* are the unit cell lattice basis vectors.
- kf: scattered beam vector whose corresponding unit vector is uf
- ki incoming beam vector, ui corresponding unit vector
Laboratory Frame LT2
- I: origin
- z vertical up perpendicular to CCD plane (top camera geometry)
- y along X-ray horizontal
- x towards wall behind horizontal
- O: origin of pixel CCD frame in detecting plane
- j // ui incoming beam unit vector
- z axis is defined by the CCD camera position. z axis is perpendicular to CCD plane
  such as IO belongs to the plane Iyz
- bet: angle between IO and k
- i**= **j**^**k (when entering the BM32 hutch i is approximately towards the wall
  (in CCD on top geometry and beam coming from the right)
- M: point lying in CCD plane corresponding to Laue spot
- uf is the unit vector relative to vector IM

kf is also a vector collinear to IM with a length of R=1/wavelength=E/12.398 [keV] with wavelength and Energy of the corresponding bragg’s reflections.

I is the point from which calibration parameters (CCD position) are deduced (from a perfectly known crystal structure Laue pattern) Iprime is an other source of emission (posI or offset in functions)

\(2 \theta\) is the scattering angle between ui and uf, i.e.

\(\cos(2 \theta)=u_i.u_f\)

\[ \begin{align}\begin{aligned}{\bf k_f} = ( -\sin 2 \theta \sin \chi, \cos 2\theta, \sin 2\theta \cos \chi)\\{\bf k_i} = (0, 1, 0)\end{aligned}\end{align} \]

Energy= 12.398* q**2/(2* q.**ui**)=12.398 * q**2/ (-2 sin theta)

Calibration parameters (CCD position and detection geometry)

calib: list of the 5 calibration parameters [dd,xcen,ycen,xbet,xgam]
dd: norm of IO [mm]
xcen,ycen [pixel unit]: pixels values in CCD frame of point O with respect to Oprime where
Oprime is the origin of CCD pixels frame (at a corner of the CCD array)
xbet: angle between IO and k [degree]
xgam: azimutal rotation angle around z axis. Angle between CCD array axes
and (i,**j**) after rotation by xbet [degree].

sample frame

Origin is I and unit frame vectors (is, js, ks) are derived from absolute frame by the rotation (axis= - i, angle= wo) where wo is the angle between js and j

LaueTools.LaueGeometry.calc_uflab(xcam, ycam, detectorplaneparameters, offset=0, returnAngles=1, verbose=0, pixelsize=0.08056640625, rectpix=0, kf_direction='Z>0', version=1)[source]

Computes scattered unit vector \({\bf u_f}=\frac{\bf k_f}{\|k_f\|}\) in laboratory frame corresponding to \(k_f\) (angle scattering angles 2theta and chi) from X, Y pixel Laue spot position

Unit vector uf correspond to normalized kf vector: q = kf - ki from lists of X and Y Laue spots pixels positions on detector

Parameters

xcam (list of floats) – list of pixel X position
ycam (list of floats) – list of pixel Y position
detectorplaneparameters – list of 5 calibration parameters
offset – float, offset in position along incoming beam of source of scattered rays if positive: offset in sample depth units: mm

Returns

if returnAngles=1 : twicetheta, chi (default)
if returnAngles!=1 : uflab, IMlab

LaueTools.LaueGeometry.calc_uflab_trans(xcam, ycam, calib, returnAngles=1, verbose=0, pixelsize=0.08056640625, rectpix=0)[source]

compute \(2 \theta\) and \(\chi\) scattering angles or uf and kf vectors from lists of X and Y Laue spots positions in TRANSMISSION geometry

Parameters

xcam (list of floats) – list of pixel X position
ycam (list of floats) – list of pixel Y position
calib – list of 5 calibration parameters

Returns

if returnAngles=1 : twicetheta, chi (default)
if returnAngles!=1 : uflab, IMlab

# TODO: add offset like in reflection geometry

LaueTools.LaueGeometry.calc_xycam(uflab, calib, energy=0, offset=None, verbose=0, returnIpM=False, pixelsize=0.08056640625, rectpix=0)[source]

Computes Laue spots position x and y in pixels units in CCD frame from unit scattered vector uf expressed in Lab. frame

computes coordinates of point M on CCD from point source and uflab. Point Ip (source Iprime of x-ray scattered beams) (for each Laue spot uflab is the unit vector of IpM) Point Ip is shifted by offset (if not None) from the default point I (used to calibrate the CCD camera and 2theta chi determination)

th0 (theta in degrees) Energy (energy in keV)

Parameters

uflab (list or array (length must > 1)) – list or array of [kf_x,kf_y,kf_z] (kf or uf unit vector)
calib (list of floats) – list 5 detector calibration parameters
offset (list of floats ([x,y,z])) – offset (in mm) in the scattering source (origin of Laue spots) position with respect to the position which has been used for the calibration of the CCD detector plane. Offset is positive when in the same direction as incident beam (i.e. in sample depth) (incident beam direction remains constant)

Returns

xcam: list of pixel X coordinates
ycam: list of pixel Y coordinates
theta: list half scattering angle “theta” (in degree)
optionally energy=1: add in output list of spot energies (in keV)
if returnIpM and offset not None: return list of vectors IprimeM

LaueTools.LaueGeometry.calc_xycam_transmission(uflab, calib, energy=0, offset=None, verbose=0, returnIpM=False, pixelsize=0.08056640625, rectpix=0)[source]: Computes Laue spots position x and y in pixels units (in CCD frame) from scattered vector uf or kf As calc_xycam() but in TRANSMISSION geometry

LaueTools.LaueGeometry.uflab_from2thetachi(twicetheta, chi, verbose=0)[source]

Computes \({\bf u_f}\) vectors coordinates in lauetools LT2 frame from \({\bf k_f}\) scattering angles \(2 \theta\) and \(2 \chi\) angles

Parameters

twicetheta – (list) \(2 \theta\) angle(s) ( in degree)
chi – (list) \(2 \chi\) angle(s) ( in degree)

Returns

list of {bf u_f} = [\(uf_x,uf_y,uf_z\)]

Return type

list

LaueTools.LaueGeometry.from_twchi_to_qunit(Angles)[source]

from kf 2theta, chi to q unit in LaueTools frame (xx// ki) q=kf-ki returns array = (all x’s, all y’s, all z’s)

Angles in degrees !! Angles[0] 2theta deg values, Angles[1] chi values in deg

this is the inverse function of from_qunit_to_twchi(), useful to check it

LaueTools.LaueGeometry.from_twchi_to_q(Angles)[source]

From kf 2theta,chi to q (arbitrary lenght) in lab frame (xx// ki) q=kf-ki returns array = (all qx’s, all qy’s, all qz’s)

Angles in degrees !! Angles[0] 2theta deg values, Angles[1] chi values in deg

LaueTools.LaueGeometry.from_qunit_to_twchi(arrayXYZ, labXMAS=0)[source]: Returns 2theta chi from a q unit vector (defining a direction) expressed in LaueTools frame (xx// ki) q=kf-ki

\[\begin{split}\left [ \begin{matrix} -\sin \theta \\ \cos \theta \sin \chi \\ \cos \theta \cos \chi \end{matrix} \right ]\end{split}\]

Note

in LaueTools frame

\[ \begin{align}\begin{aligned}\begin{split}kf = \left [ \begin{matrix} \cos 2\theta \\ \sin 2\theta \sin \chi \\ \sin 2\theta \cos \chi \end{matrix} \right ]\end{split}\\\begin{split}q = 2 \sin \theta \left [ \begin{matrix} -\sin \theta \\ \cos \theta \sin \chi \\ \cos \theta \cos \chi \end{matrix} \right ]\end{split}\end{aligned}\end{align} \]

In LT2 Frame labXMAS=1

\[ \begin{align}\begin{aligned}\begin{split}kf = \left [ \begin{matrix} \sin 2\theta \sin \chi \\ \cos 2\theta \\ \sin 2\theta \cos \chi \end{matrix} \right ]\end{split}\\\begin{split}q = 2 \sin \theta \left [ \begin{matrix} \cos \theta \sin \chi \\ -\sin \theta \\ \cos \theta \cos \chi \end{matrix} \right ]\end{split}\end{aligned}\end{align} \]

LaueTools.LaueGeometry.qvector_from_xy_E(xcamList, ycamList, energy, detectorplaneparameters, pixelsize)[source]

Returns q vectors in Lauetools frame given x and y pixel positions on detector for a given Energy (keV)

Parameters

xcamList – list pixel x postions
ycamList – list pixel y postions
energy – list pf energies
detectorplaneparameters – list of 5 calibration parameters
pixelsize – pixel size in mm

LaueTools.LaueGeometry.unit_q(ttheta, chi, frame='lauetools', anglesample=40.0)[source]

Returns unit q vector from 2theta,chi coordinates

Parameters

ttheta – list of 2theta angles (in degrees)
chi – list of chi angles (in degrees)
anglesample – incidence angle of beam to surface plane (degrees)
frame – frame to express vectors in: ‘lauetools’ , ‘XMASlab’ (LT2 frame),’XMASsample’

Returns

list of 3D u_f (unit vector of scattering transfer q)

LaueTools.LaueGeometry.Compute_data2thetachi(filename, sorting_intensity='yes', detectorparams=None, kf_direction='Z>0', verbose=1, pixelsize=0.08056640625, dim=(2048, 2048), saturation=0, forceextension_lines_to_extract=None, col_isbadspot=None, alpha_xray_incidence_correction=None)[source]

Read a file and convert spot positions x,y to scattering angles 2theta, chi according to detector parameters

Parameters

filename (string) – fullpath to peaks list ASCII file
detectorparams – list of CCD calibration parameters [det, xcen, ycen, xbet, xgam]
pixelsize – pixelsize in mm
dim – (nb pixels x, nb pixels y)
kf_direction (string) – label of detection geometry (CCD position): ‘Z>0’,’X>0’,…
sorting_intensity – ‘yes’ sort spots list by decreasing intensity

saturation = 0 : do not read Ipixmax column of DAT file from LaueTools peaksearch saturation > 0 : read Ipixmax column and create data_sat list data_sat[i] = 1 if Ipixmax[i]> saturation, =0 otherwise

col_Ipixmax = 10 for .dat from LT peak search using method “Local Maxima” (TODO : bug in Ipixmax for method “convolve”)

Returns: twicetheta, chi, dataintensity, data_x, data_y [, other data]

LaueTools.LaueGeometry.convert2corfile(filename, calibparam, dirname_in=None, dirname_out=None, pixelsize=0.08056640625, CCDCalibdict=None, add_props=False)[source]

Convert .dat (peaks list from peaksearch procedure) to .cor (adding scattering angles 2theta chi)

From X,Y pixel positions in peak list file (x,y,I,…) and detector plane geometry comptues scattering angles 2theta chi and creates a .cor file (ascii peaks list (2theta chi X Y int …))

Parameters

calibparam – list of 5 CCD calibration parameters (used if CCDCalibdict is None or CCDCalibdict[‘CCDCalibPameters’] is missing)
pixelsize – CCD pixelsize (in mm) (used if CCDCalibdict is None or CCDCalibdict[‘pixelsize’] is missing)
CCDCalibdict – dictionary of CCD file and calibration parameters
add_props – add all peaks properties to .cor file instead of the 5 columns

LaueTools.LaueGeometry.convert2corfile_fileseries(fileindexrange, filenameprefix, calibparam, suffix='', nbdigits=4, dirname_in=None, dirname_out=None, pixelsize=0.08056640625, fliprot='no')[source]

convert a serie of peaks list ascii files to .cor files (adding scattering angles).

Filename is decomposed as following for incrementing file index in ####: prefix####suffix example: myimage_0025.myccd => prefix=myimage_ nbdigits=4 suffix=.myccd

Parameters

nbdigits – nb of digits of file index in filename (with zero padding) (example: for myimage_0002.ccd nbdigits = 4
calibparam – list of 5 CCD cakibration parameters

LaueTools.LaueGeometry.convert2corfile_multiprocessing(fileindexrange, filenameprefix, calibparam, dirname_in=None, suffix='', nbdigits=4, dirname_out=None, pixelsize=0.08056640625, fliprot='no', nb_of_cpu=6)[source]: launch several processes in parallel to convert .dat file to .cor file

LaueTools.LaueGeometry.vec_normalTosurface(mat_labframe)[source]

solve Mat * X = (0,0,1) for X for pure rotation invMat = transpose(Mat)

TODO: add option sample angle and axis

LaueTools.LaueGeometry.vec_onsurface_alongys(mat_labframe)[source]: solve Mat * X = (0,1,0) for X for pure rotation invMat = transpose(Mat)

LaueTools.LaueGeometry.convert_xycam_from_sourceshift(OMs, IIp, calib, verbose=0)[source]

From x,y on CCD camera (OMs) and source shift (IIprime) compute modified x,y values for the SAME calibration (calib)(for further analysis)

return new value of x,y

LaueTools.LaueGeometry.lengthInSample(depth, twtheta, chi, omega, verbose=False)[source]

compute geometrical lengthes in sample from impact point (I) at the surface to a point (B) where xray are scattered (or fluorescence is emitted) and finally escape from inside at point (C) lying at the sample surface (intersection of line with unit vector u with sample surface plane tilted by omega)

Warning

twtheta and chi angles can be misleading. Assumption is made that angles of unit vector from B to C (or to detector frame pixel) are \(2 \theta\) and \(\chi\). For large depth D, unit vector scattered beam direction is not given by \(2 \theta\) and \(\chi\) angles as they are used for describing the scattering direction from point I and a given detector frame position (you should then compute the two angles correction , actually \(\chi\) is unchanged, and the \(2 \theta\) change is approx d/ distance .i.e. 3 10-4 for d=20 µm and CCD at 70 mm)

Note

incoming beam coming from the right positive x direction with

IB = (-D,0,0)
BC =(xc+D,yc,zc)
and length BC is proportional to the depth D

Multiple Grains and Strain/orientation Distribution

Module to compute Laue Patterns from several crystals in various geometry

Main author is J. S. Micha: micha [at] esrf [dot] fr

version July 2019 from LaueTools package for python2 hosted in

http://sourceforge.net/projects/lauetools/

or for python3 and 2 in

https://gitlab.esrf.fr/micha/lauetools

LaueTools.multigrainsSimulator.Read_GrainListparameter(param)[source]: Read dictionary of input key parameters for simulation

LaueTools.multigrainsSimulator.Construct_GrainsParameters_parametric(SelectGrains_parametric)[source]: return list of simulation parameters for each grain set (mother and children grains)

LaueTools.multigrainsSimulator.dosimulation_parametric(_list_param, Transform_params=None, SelectGrains=None, emax=25.0, emin=5.0, detectordistance=68.7, detectordiameter=165.0, posCEN=(1024.0, 1024.0), cameraAngles=(0.0, 0.0), gauge=None, kf_direction='Z>0', pixelsize=0.08056640625, dictmaterials={'3H-SiC': ['3H-SiC', [4.3596, 4.3596, 4.3596, 90, 90, 90], 'dia'], '4H-SiC': ['4H-SiC', [3.073, 3.073, 10.053, 90, 90, 120], 'wurtzite'], 'Ag': ['Ag', [4.085, 4.085, 4.085, 90, 90, 90], 'fcc'], 'Al': ['Al', [4.05, 4.05, 4.05, 90, 90, 90], 'fcc'], 'Al2Cu': ['Al2Cu', [6.063, 6.063, 4.872, 90, 90, 90], 'no'], 'Al2O3': ['Al2O3', [4.785, 4.785, 12.991, 90, 90, 120], 'Al2O3'], 'Al2O3_all': ['Al2O3_all', [4.785, 4.785, 12.991, 90, 90, 120], 'no'], 'AlN': ['AlN', [3.11, 3.11, 4.98, 90.0, 90.0, 120.0], 'wurtzite'], 'AmbiguousTriclinic': ['AmbiguousTriclinic', [3.9, 4, 4.1, 89, 90, 91], 'no'], 'Au': ['Au', [4.078, 4.078, 4.078, 90, 90, 90], 'fcc'], 'CCDL1949': ['CCDL1949', [9.89, 17.85, 5.31, 90, 107.5, 90], 'h+k=2n'], 'CdHgTe': ['CdHgTe', [6.46678, 6.46678, 6.46678, 90, 90, 90], 'dia'], 'CdHgTe_fcc': ['CdHgTe_fcc', [6.46678, 6.46678, 6.46678, 90, 90, 90], 'fcc'], 'CdTe': ['CdTe', [6.487, 6.487, 6.487, 90, 90, 90], 'fcc'], 'CdTeDiagB': ['CdTeDiagB', [4.5721, 7.9191, 11.1993, 90, 90, 90], 'no'], 'Crocidolite': ['Crocidolite', [9.811, 18.013, 5.326, 90, 103.68, 90], 'no'], 'Crocidolite_2': ['Crocidolite_2', [9.76, 17.93, 5.35, 90, 103.6, 90], 'no'], 'Crocidolite_2_72deg': ['Crocidolite_2', [9.76, 17.93, 5.35, 90, 76.4, 90], 'no'], 'Crocidolite_small': ['Crocidolite_small', [3.2533333333333334, 5.976666666666667, 1.7833333333333332, 90, 103.6, 90], 'no'], 'Crocidolite_whittaker_1949': ['Crocidolite_whittaker_1949', [9.89, 17.85, 5.31, 90, 107.5, 90], 'no'], 'Cu': ['Cu', [3.6, 3.6, 3.6, 90, 90, 90], 'fcc'], 'Cu6Sn5_monoclinic': ['Cu6Sn5_monoclinic', [11.02, 7.28, 9.827, 90, 98.84, 90], 'no'], 'Cu6Sn5_tetra': ['Cu6Sn5_tetra', [3.608, 3.608, 5.037, 90, 90, 90], 'no'], 'DIA': ['DIA', [5.0, 5.0, 5.0, 90, 90, 90], 'dia'], 'DIAs': ['DIAs', [3.56683, 3.56683, 3.56683, 90, 90, 90], 'dia'], 'DarinaMolecule': ['DarinaMolecule', [9.4254, 13.5004, 13.8241, 61.83, 84.555, 75.231], 'no'], 'FCC': ['FCC', [5.0, 5.0, 5.0, 90, 90, 90], 'fcc'], 'Fe': ['Fe', [2.856, 2.856, 2.856, 90, 90, 90], 'bcc'], 'Fe2Ta': ['Fe2Ta', [4.83, 4.83, 0.788, 90, 90, 120], 'no'], 'FeAl': ['FeAl', [5.871, 5.871, 5.871, 90, 90, 90], 'fcc'], 'FePS3': ['FePS3', [5, 10, 7, 90, 107, 90], 'no'], 'GaAs': ['GaAs', [5.65325, 5.65325, 5.65325, 90, 90, 90], 'dia'], 'GaAs_wurtz': ['GaAs_wurtz', [5.65325, 5.65325, 5.9, 90, 90, 90], 'wurtzite'], 'GaN': ['GaN', [3.189, 3.189, 5.185, 90, 90, 120], 'wurtzite'], 'GaN_all': ['GaN_all', [3.189, 3.189, 5.185, 90, 90, 120], 'no'], 'Ge': ['Ge', [5.6575, 5.6575, 5.6575, 90, 90, 90], 'dia'], 'Ge_compressedhydro': ['Ge_compressedhydro', [5.64, 5.64, 5.64, 90, 90, 90.0], 'dia'], 'Ge_s': ['Ge_s', [5.6575, 5.6575, 5.6575, 90, 90, 89.5], 'dia'], 'Getest': ['Getest', [5.6575, 5.6575, 5.6574, 90, 90, 90], 'dia'], 'Hematite': ['Hematite', [5.03459, 5.03459, 13.7533, 90, 90, 120], 'no'], 'In': ['In', [3.2517, 3.2517, 4.9459, 90, 90, 90], 'h+k+l=2n'], 'In2Bi': ['In2Bi', [5.496, 5.496, 6.585, 90, 90, 120], 'no'], 'InGaN': ['InGaN', [3.3609999999999998, 3.3609999999999998, 5.439, 90, 90, 120], 'wurtzite'], 'InN': ['InN', [3.533, 3.533, 5.693, 90, 90, 120], 'wurtzite'], 'In_distorted': ['In_distorted', [3.2517, 3.251133, 4.818608, 89.982926, 90.007213, 95.379102], 'h+k+l=2n'], 'In_epsilon': ['In_epsilon', [3.47, 3.47, 4.49, 90, 90, 90], 'no'], 'Magnetite': ['Magnetite', [8.391, 8.391, 8.391, 90, 90, 90], 'dia'], 'Magnetite_fcc': ['Magnetite_fcc', [8.391, 8.391, 8.391, 90, 90, 90], 'fcc'], 'Magnetite_sc': ['Magnetite_sc', [8.391, 8.391, 8.391, 90, 90, 90], 'no'], 'Nd45': ['Nd45', [5.4884, 5.4884, 5.4884, 90, 90, 90], 'fcc'], 'Ni': ['Ni', [3.5238, 3.5238, 3.5238, 90, 90, 90], 'fcc'], 'NiO': ['NiO', [2.96, 2.96, 7.23, 90, 90, 120], 'no'], 'NiTi': ['NiTi', [3.5506, 3.5506, 3.5506, 90, 90, 90], 'fcc'], 'Olivine_fayalite': ['Olivine_fayalite', [4.8211, 10.4779, 6.0889, 90, 90, 90], 'no'], 'Olivine_forsterite': ['Olivine_forsterite', [4.754, 10.1971, 5.9806, 90, 90, 90], 'no'], 'Olivine_mantle': ['Olivine_mantle', [4.7646, 10.2296, 5.9942, 90, 90, 90], 'no'], 'SC': ['SC', [1.0, 1.0, 1.0, 90, 90, 90], 'no'], 'SC5': ['SC5', [5.0, 5.0, 5.0, 90, 90, 90], 'no'], 'SC7': ['SC7', [7.0, 7.0, 7.0, 90, 90, 90], 'no'], 'Sb': ['Sb', [4.3, 4.3, 11.3, 90, 90, 120], 'no'], 'Si': ['Si', [5.4309, 5.4309, 5.4309, 90, 90, 90], 'dia'], 'Sn_beta': ['Sn_beta', [5.83, 5.83, 3.18, 90, 90, 90], 'SG141'], 'Sn_beta_all': ['Sn_all', [5.83, 5.83, 3.18, 90, 90, 90], 'no'], 'Ti': ['Ti', [2.95, 2.95, 4.68, 90, 90, 120], 'no'], 'Ti2AlN': ['Ti2AlN', [2.989, 2.989, 13.624, 90, 90, 120], 'Ti2AlN'], 'Ti2AlN_w': ['Ti2AlN_w', [2.989, 2.989, 13.624, 90, 90, 120], 'wurtzite'], 'Ti_beta': ['Ti_beta', [3.2587, 3.2587, 3.2587, 90, 90, 90], 'bcc'], 'Ti_omega': ['Ti_omega', [4.6085, 4.6085, 2.8221, 90, 90, 120], 'no'], 'Ti_s': ['Ti_s', [3.0, 3.0, 4.7, 90.5, 89.5, 120.5], 'no'], 'UO2': ['UO2', [5.47, 5.47, 5.47, 90, 90, 90], 'fcc'], 'VO2M1': ['VO2M1', [5.75175, 4.52596, 5.38326, 90.0, 122.6148, 90.0], 'VO2_mono'], 'VO2M2': ['VO2M2', [4.5546, 4.5546, 2.8514, 90.0, 90, 90.0], 'no'], 'VO2R': ['VO2R', [4.5546, 4.5546, 2.8514, 90.0, 90, 90.0], 'rutile'], 'W': ['W', [3.1652, 3.1652, 3.1652, 90, 90, 90], 'bcc'], 'Y2SiO5': ['Y2SiO5', [10.34, 6.689, 12.38, 90.0, 102.5, 90.0], 'no'], 'YAG': ['YAG', [9.2, 9.2, 9.2, 90, 90, 90], 'no'], 'ZnCuOCl': ['ZnCuOCl', [6.839, 6.839, 14.08, 90.0, 90, 120.0], 'SG166'], 'ZnCuOCl_all': ['ZnCuOCl_all', [6.839, 6.839, 14.08, 90.0, 90, 120.0], 'no'], 'ZnO': ['ZnO', [3.252, 3.252, 5.213, 90, 90, 120], 'wurtzite'], 'ZrO2': ['ZrO2', [5.1505, 5.2116, 5.3173, 90, 99.23, 90], 'VO2_mono'], 'ZrO2Y2O3': ['ZrO2Y2O3', [5.1378, 5.1378, 5.1378, 90, 90, 90], 'fcc'], 'ZrO2_1200C': ['ZrO2_1200C', [3.6406, 3.6406, 5.278, 90, 90, 90], 'h+k+l=2n'], 'ZrO2fake1': ['ZrO2fake1', [5.1505, 5.048116, 4.988933, 90, 99.23, 90], 'VO2_mono'], 'ZrO2swapac': ['ZrO2swapac', [5.3173, 5.2116, 5.1505, 90, 99.23, 90], 'VO2_mono'], 'ZrUO2_corium': ['ZrUO2_corium', [5.47, 5.47, 5.47, 90, 90, 90], 'fcc'], 'alphaQuartz': ['alphaQuartz', [4.9, 4.9, 5.4, 90, 90, 120], 'no'], 'betaQuartznew': ['betaQuartznew', [4.9, 4.9, 6.685, 90, 90, 120], 'no'], 'bigpro': ['bigpro', [112.0, 112.0, 136.0, 90, 90, 90], 'no'], 'dummy': ['dummy', [4.0, 8.0, 2.0, 90, 90, 90], 'no'], 'feldspath': ['feldspath', [8.59, 12.985, 7.213, 90, 116.0, 90], 'no'], 'ferrydrite': ['ferrydrite', [2.96, 2.96, 9.4, 90, 90, 120], 'no'], 'hexagonal': ['hexagonal', [1.0, 1.0, 3.0, 90, 90, 120.0], 'no'], 'inputB': ['inputB', [1.0, 1.0, 1.0, 90, 90, 90], 'no'], 'quartz_alpha': ['quartz_alpha', [4.913, 4.913, 5.404, 90, 90, 120], 'no'], 'smallpro': ['smallpro', [20.0, 4.8, 49.0, 90, 90, 90], 'no'], 'test_reference': ['test_reference', [3.2, 4.5, 5.2, 83, 92.0, 122], 'wurtzite'], 'test_solution': ['test_solution', [3.252, 4.48, 5.213, 83.2569, 92.125478, 122.364], 'wurtzite'], 'testindex': ['testindex', [2.0, 1.0, 4.0, 90, 90, 90], 'no'], 'testindex2': ['testindex2', [2.0, 1.0, 4.0, 75, 90, 120], 'no']})[source]

Simulation of orientation or deformation gradient. From parent grain simulate a list of transformations (deduced by a parametric variation)

_list_param : list of parameters for each grain [grain parameters, grain name]

posCEN =(Xcen, Ycen) cameraAngles =(Xbet, Xgam)

Returns: (list_twicetheta, list_chi, list_energy, list_Miller, list_posX, list_posY, ParentGrainName_list, list_ParentGrain_transforms, calib, total_nb_grains)

TODO:simulate for any camera position TODO: simulate spatial distribution of laue pattern origin