From fa7a3ed22456bc5361421f5e6238b2b06daa3f3f Mon Sep 17 00:00:00 2001 From: pc494 Date: Thu, 30 Jan 2020 21:37:48 +0000 Subject: [PATCH 1/2] Updates copyright to 2017-2020 --- diffsims/__init__.py | 2 +- diffsims/generators/__init__.py | 2 +- diffsims/generators/diffraction_generator.py | 2 +- diffsims/generators/library_generator.py | 2 +- diffsims/generators/rotation_list_generators.py | 4 ++-- diffsims/generators/structure_library_generator.py | 2 +- diffsims/libraries/__init__.py | 2 +- diffsims/libraries/diffraction_library.py | 2 +- diffsims/libraries/structure_library.py | 2 +- diffsims/libraries/vector_library.py | 2 +- diffsims/release_info.py | 2 +- diffsims/sims/__init__.py | 2 +- diffsims/sims/diffraction_simulation.py | 2 +- diffsims/sims/kinematic_simulation.py | 2 +- diffsims/tests/__init__.py | 2 +- diffsims/tests/conftest.py | 2 +- diffsims/tests/test_generators/__init__.py | 2 +- diffsims/tests/test_generators/test_diffraction_generator.py | 2 +- diffsims/tests/test_generators/test_library_generator.py | 2 +- .../tests/test_generators/test_rotation_list_generator.py | 2 +- .../tests/test_generators/test_structure_library_generator.py | 2 +- diffsims/tests/test_library/__init__.py | 2 +- diffsims/tests/test_library/test_diffraction_library.py | 2 +- diffsims/tests/test_library/test_structure_library.py | 2 +- diffsims/tests/test_library/test_vector_library.py | 2 +- diffsims/tests/test_sims/test_diffraction_simulation.py | 2 +- diffsims/tests/test_utils/test_gridding_utils.py | 2 +- diffsims/tests/test_utils/test_rotation_conversion_utils.py | 2 +- diffsims/tests/test_utils/test_sim_utils.py | 2 +- diffsims/utils/__init__.py | 2 +- diffsims/utils/atomic_scattering_params.py | 2 +- diffsims/utils/discretise_utils.py | 2 +- diffsims/utils/fourier_transform.py | 2 +- diffsims/utils/fundemental_zone_utils.py | 2 +- diffsims/utils/generic_utils.py | 2 +- diffsims/utils/gridding_utils.py | 2 +- diffsims/utils/lobato_scattering_params.py | 2 +- diffsims/utils/probe_utils.py | 2 +- diffsims/utils/rotation_conversion_utils.py | 2 +- diffsims/utils/scattering_params.py | 2 +- diffsims/utils/sim_utils.py | 2 +- diffsims/utils/vector_utils.py | 2 +- setup.py | 2 +- 43 files changed, 44 insertions(+), 44 deletions(-) diff --git a/diffsims/__init__.py b/diffsims/__init__.py index b0f828e4..56ca27ab 100644 --- a/diffsims/__init__.py +++ b/diffsims/__init__.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/generators/__init__.py b/diffsims/generators/__init__.py index 6f9152dd..063cffcc 100644 --- a/diffsims/generators/__init__.py +++ b/diffsims/generators/__init__.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/generators/diffraction_generator.py b/diffsims/generators/diffraction_generator.py index 34e8976a..b1ba402c 100644 --- a/diffsims/generators/diffraction_generator.py +++ b/diffsims/generators/diffraction_generator.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/generators/library_generator.py b/diffsims/generators/library_generator.py index d1f8d696..8189ae10 100644 --- a/diffsims/generators/library_generator.py +++ b/diffsims/generators/library_generator.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/generators/rotation_list_generators.py b/diffsims/generators/rotation_list_generators.py index 46d575c9..d1446429 100644 --- a/diffsims/generators/rotation_list_generators.py +++ b/diffsims/generators/rotation_list_generators.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # @@ -82,7 +82,7 @@ def get_grid_streographic(crystal_system,resolution,equal='angle'): Returns ------- rotation_list : list of tuples - List of rotations + List of rotations """ beam_directions_rzxz = beam_directions_to_euler_angles(get_beam_directions(crystal_system,resolution,equal=equal)) beam_directions_szxz = beam_directions_rzxz.to_AxAngle().to_Euler(axis_convention='szxz') # convert to high speed convention diff --git a/diffsims/generators/structure_library_generator.py b/diffsims/generators/structure_library_generator.py index 5bb5a428..55c524ec 100644 --- a/diffsims/generators/structure_library_generator.py +++ b/diffsims/generators/structure_library_generator.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/libraries/__init__.py b/diffsims/libraries/__init__.py index 6f9152dd..063cffcc 100644 --- a/diffsims/libraries/__init__.py +++ b/diffsims/libraries/__init__.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/libraries/diffraction_library.py b/diffsims/libraries/diffraction_library.py index b2457e04..960a6bf5 100644 --- a/diffsims/libraries/diffraction_library.py +++ b/diffsims/libraries/diffraction_library.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/libraries/structure_library.py b/diffsims/libraries/structure_library.py index b81f0f07..01dda68c 100644 --- a/diffsims/libraries/structure_library.py +++ b/diffsims/libraries/structure_library.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/libraries/vector_library.py b/diffsims/libraries/vector_library.py index 1e823212..834aa89a 100644 --- a/diffsims/libraries/vector_library.py +++ b/diffsims/libraries/vector_library.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/release_info.py b/diffsims/release_info.py index b5e23611..5f450163 100644 --- a/diffsims/release_info.py +++ b/diffsims/release_info.py @@ -1,7 +1,7 @@ name = "diffsims" version = "0.2.0dev" author = "Duncan Johnstone, Phillip Crout" -copyright = "Copyright 2017-2019, The pyXem Developers" +copyright = "Copyright 2017-2020, The pyXem Developers" credits = ["Duncan Johnstone", "Phillip Crout", "Ben Martineau", "Simon Hogas"] license = "GPLv3" maintainer = "Duncan Johnstone, Phillip Crout" diff --git a/diffsims/sims/__init__.py b/diffsims/sims/__init__.py index 6f9152dd..063cffcc 100644 --- a/diffsims/sims/__init__.py +++ b/diffsims/sims/__init__.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/sims/diffraction_simulation.py b/diffsims/sims/diffraction_simulation.py index 0e235c3c..e7533680 100644 --- a/diffsims/sims/diffraction_simulation.py +++ b/diffsims/sims/diffraction_simulation.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/sims/kinematic_simulation.py b/diffsims/sims/kinematic_simulation.py index 09efb3f3..f310581e 100644 --- a/diffsims/sims/kinematic_simulation.py +++ b/diffsims/sims/kinematic_simulation.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/tests/__init__.py b/diffsims/tests/__init__.py index 6f9152dd..063cffcc 100644 --- a/diffsims/tests/__init__.py +++ b/diffsims/tests/__init__.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/tests/conftest.py b/diffsims/tests/conftest.py index b3abf4fa..05e309ab 100644 --- a/diffsims/tests/conftest.py +++ b/diffsims/tests/conftest.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/tests/test_generators/__init__.py b/diffsims/tests/test_generators/__init__.py index 6f9152dd..063cffcc 100644 --- a/diffsims/tests/test_generators/__init__.py +++ b/diffsims/tests/test_generators/__init__.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/tests/test_generators/test_diffraction_generator.py b/diffsims/tests/test_generators/test_diffraction_generator.py index f8226092..b1c0079f 100644 --- a/diffsims/tests/test_generators/test_diffraction_generator.py +++ b/diffsims/tests/test_generators/test_diffraction_generator.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/tests/test_generators/test_library_generator.py b/diffsims/tests/test_generators/test_library_generator.py index 7b2c2b23..730c7f75 100644 --- a/diffsims/tests/test_generators/test_library_generator.py +++ b/diffsims/tests/test_generators/test_library_generator.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/tests/test_generators/test_rotation_list_generator.py b/diffsims/tests/test_generators/test_rotation_list_generator.py index 47ff027f..546ac06f 100644 --- a/diffsims/tests/test_generators/test_rotation_list_generator.py +++ b/diffsims/tests/test_generators/test_rotation_list_generator.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/tests/test_generators/test_structure_library_generator.py b/diffsims/tests/test_generators/test_structure_library_generator.py index 49b34b5c..0fdba910 100644 --- a/diffsims/tests/test_generators/test_structure_library_generator.py +++ b/diffsims/tests/test_generators/test_structure_library_generator.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/tests/test_library/__init__.py b/diffsims/tests/test_library/__init__.py index 6f9152dd..063cffcc 100644 --- a/diffsims/tests/test_library/__init__.py +++ b/diffsims/tests/test_library/__init__.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/tests/test_library/test_diffraction_library.py b/diffsims/tests/test_library/test_diffraction_library.py index d6dcebf4..7cc0d86f 100644 --- a/diffsims/tests/test_library/test_diffraction_library.py +++ b/diffsims/tests/test_library/test_diffraction_library.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/tests/test_library/test_structure_library.py b/diffsims/tests/test_library/test_structure_library.py index f9ce5bb7..b1537692 100644 --- a/diffsims/tests/test_library/test_structure_library.py +++ b/diffsims/tests/test_library/test_structure_library.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/tests/test_library/test_vector_library.py b/diffsims/tests/test_library/test_vector_library.py index 93d2fb4a..4367bdca 100644 --- a/diffsims/tests/test_library/test_vector_library.py +++ b/diffsims/tests/test_library/test_vector_library.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/tests/test_sims/test_diffraction_simulation.py b/diffsims/tests/test_sims/test_diffraction_simulation.py index 7c631f9d..154a6bd2 100644 --- a/diffsims/tests/test_sims/test_diffraction_simulation.py +++ b/diffsims/tests/test_sims/test_diffraction_simulation.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/tests/test_utils/test_gridding_utils.py b/diffsims/tests/test_utils/test_gridding_utils.py index 46d6c7fd..31fc8885 100644 --- a/diffsims/tests/test_utils/test_gridding_utils.py +++ b/diffsims/tests/test_utils/test_gridding_utils.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/tests/test_utils/test_rotation_conversion_utils.py b/diffsims/tests/test_utils/test_rotation_conversion_utils.py index 0ef078e1..58ab1a06 100644 --- a/diffsims/tests/test_utils/test_rotation_conversion_utils.py +++ b/diffsims/tests/test_utils/test_rotation_conversion_utils.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/tests/test_utils/test_sim_utils.py b/diffsims/tests/test_utils/test_sim_utils.py index ca8c613a..1fcf2b5b 100644 --- a/diffsims/tests/test_utils/test_sim_utils.py +++ b/diffsims/tests/test_utils/test_sim_utils.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/utils/__init__.py b/diffsims/utils/__init__.py index 6f9152dd..063cffcc 100644 --- a/diffsims/utils/__init__.py +++ b/diffsims/utils/__init__.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/utils/atomic_scattering_params.py b/diffsims/utils/atomic_scattering_params.py index 65272b1a..8f8337c0 100644 --- a/diffsims/utils/atomic_scattering_params.py +++ b/diffsims/utils/atomic_scattering_params.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/utils/discretise_utils.py b/diffsims/utils/discretise_utils.py index 154b7d67..2c95a1c0 100644 --- a/diffsims/utils/discretise_utils.py +++ b/diffsims/utils/discretise_utils.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/utils/fourier_transform.py b/diffsims/utils/fourier_transform.py index c4a21c96..dc5b32e5 100644 --- a/diffsims/utils/fourier_transform.py +++ b/diffsims/utils/fourier_transform.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/utils/fundemental_zone_utils.py b/diffsims/utils/fundemental_zone_utils.py index 6fdd4e29..2e2221b6 100644 --- a/diffsims/utils/fundemental_zone_utils.py +++ b/diffsims/utils/fundemental_zone_utils.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/utils/generic_utils.py b/diffsims/utils/generic_utils.py index 5a2c4d2f..9c9194e0 100644 --- a/diffsims/utils/generic_utils.py +++ b/diffsims/utils/generic_utils.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/utils/gridding_utils.py b/diffsims/utils/gridding_utils.py index 263e1882..68cb2b2a 100644 --- a/diffsims/utils/gridding_utils.py +++ b/diffsims/utils/gridding_utils.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/utils/lobato_scattering_params.py b/diffsims/utils/lobato_scattering_params.py index a318d0d5..d8a37267 100644 --- a/diffsims/utils/lobato_scattering_params.py +++ b/diffsims/utils/lobato_scattering_params.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/utils/probe_utils.py b/diffsims/utils/probe_utils.py index fb142390..9771ada0 100644 --- a/diffsims/utils/probe_utils.py +++ b/diffsims/utils/probe_utils.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/utils/rotation_conversion_utils.py b/diffsims/utils/rotation_conversion_utils.py index 1fa1f6f9..333d44d6 100644 --- a/diffsims/utils/rotation_conversion_utils.py +++ b/diffsims/utils/rotation_conversion_utils.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/utils/scattering_params.py b/diffsims/utils/scattering_params.py index 9943fdf1..a25b8d0d 100644 --- a/diffsims/utils/scattering_params.py +++ b/diffsims/utils/scattering_params.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/utils/sim_utils.py b/diffsims/utils/sim_utils.py index 5adbd837..c01ea9d9 100644 --- a/diffsims/utils/sim_utils.py +++ b/diffsims/utils/sim_utils.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/diffsims/utils/vector_utils.py b/diffsims/utils/vector_utils.py index 2264e8dd..7ed82d04 100644 --- a/diffsims/utils/vector_utils.py +++ b/diffsims/utils/vector_utils.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # diff --git a/setup.py b/setup.py index f398040f..bb107dc2 100644 --- a/setup.py +++ b/setup.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# Copyright 2017-2019 The diffsims developers +# Copyright 2017-2020 The diffsims developers # # This file is part of diffsims. # From 75232cd7425b146ffd4fbdc074caa14086f1d8a7 Mon Sep 17 00:00:00 2001 From: pc494 Date: Thu, 30 Jan 2020 21:44:46 +0000 Subject: [PATCH 2/2] Deleting the things that needed to go --- .../generators/structure_library_generator.py | 109 ------------------ .../test_structure_library_generator.py | 44 ------- 2 files changed, 153 deletions(-) delete mode 100644 diffsims/generators/structure_library_generator.py delete mode 100644 diffsims/tests/test_generators/test_structure_library_generator.py diff --git a/diffsims/generators/structure_library_generator.py b/diffsims/generators/structure_library_generator.py deleted file mode 100644 index 55c524ec..00000000 --- a/diffsims/generators/structure_library_generator.py +++ /dev/null @@ -1,109 +0,0 @@ -# -*- coding: utf-8 -*- -# Copyright 2017-2020 The diffsims developers -# -# This file is part of diffsims. -# -# diffsims is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# diffsims is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with diffsims. If not, see . - -import numpy as np - -from diffsims.libraries.structure_library import StructureLibrary -from diffsims.utils.sim_utils import rotation_list_stereographic - -"""Generating structure libraries.""" - -# Inverse pole figure corners for crystal systems -stereographic_corners = { - 'cubic': [(0, 0, 1), (1, 0, 1), (1, 1, 1)], - 'hexagonal': [(0, 0, 0, 1), (1, 0, -1, 0), (1, 1, -2, 0)], - 'orthorhombic': [(0, 0, 1), (1, 0, 0), (0, 1, 0)], - 'tetragonal': [(0, 0, 1), (1, 0, 0), (1, 1, 0)], - 'trigonal': [(0, 0, 0, 1), (0, -1, 1, 0), (1, -1, 0, 0)], - 'monoclinic': [(0, 0, 1), (0, 1, 0), (0, -1, 0)] -} - - -class StructureLibraryGenerator: - """Generates a structure library for the given phases - - Parameters - ---------- - phases : list - Array of three-component phase descriptions, where the phase - description is [ : string, : - diffpy.structure.Structure, : string], and crystal - system is one of 'cubic', 'hexagonal', 'orthorhombic', 'tetragonal', - 'trigonal', 'monoclinic'. - - Attributes - ---------- - phase_names : list of string - List of phase names. - structures : list of diffpy.structure.Structure - List of structures. - systems : list of string - List of crystal systems. - - Examples - -------- - >>> gen = StructureLibraryGenerator([ - ... ('ZB', structure_zb, 'cubic'), - ... ('WZ', structure_wz, 'hexagonal')]) - """ - - def __init__(self, phases): - self.phase_names = [phase[0] for phase in phases] - self.structures = [phase[1] for phase in phases] - self.systems = [phase[2] for phase in phases] - - def get_orientations_from_list(self, orientations): - """Create a structure library from a list of rotations. - - Parameters - ---------- - orientations : list - A list over identifiers of lists of euler angles (as tuples) in the rzxz - convention and in degrees. - - Returns - ------- - structure_library : StructureLibrary - Structure library for the given phase names, structures and orientations. - """ - return StructureLibrary(self.phase_names, self.structures, orientations) - - def get_orientations_from_stereographic_triangle(self, inplane_rotations, resolution): - """ - Create a structure library from the stereographic triangles of the - given crystal systems. - - Parameters - ---------- - inplane_rotations : list - List over identifiers of lists of inplane rotations of the - diffraction patterns, in degrees. - resolution : float - Rotation list resolution in degrees. - - Returns - ------- - structure_library : StructureLibrary - Structure library for the given phase names, structures and crystal system. - """ - rotation_lists = [ - rotation_list_stereographic(structure, *stereographic_corners[system], - np.deg2rad(inplane_rotation), np.deg2rad(resolution)) - for phase_name, structure, system, inplane_rotation in - zip(self.phase_names, self.structures, self.systems, inplane_rotations)] - return StructureLibrary(self.phase_names, self.structures, rotation_lists) diff --git a/diffsims/tests/test_generators/test_structure_library_generator.py b/diffsims/tests/test_generators/test_structure_library_generator.py deleted file mode 100644 index 0fdba910..00000000 --- a/diffsims/tests/test_generators/test_structure_library_generator.py +++ /dev/null @@ -1,44 +0,0 @@ -# -*- coding: utf-8 -*- -# Copyright 2017-2020 The diffsims developers -# -# This file is part of diffsims. -# -# diffsims is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# diffsims is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with diffsims. If not, see . - -import numpy as np - -from diffsims.generators.structure_library_generator import StructureLibraryGenerator -from diffsims.tests.test_utils.test_sim_utils import create_structure_cubic - - -def test_orientations_from_list(): - expected_orientations = [(0, 0, 0), (0, 90, 0)] - structure_library_generator = StructureLibraryGenerator([ - ('a', None, 'cubic'), - ('b', None, 'hexagonal') - ]) - structure_library = structure_library_generator.get_orientations_from_list(expected_orientations) - assert structure_library.identifiers == ['a', 'b'] - assert structure_library.structures == [None, None] - np.testing.assert_almost_equal(structure_library.orientations, expected_orientations) - - -def test_orientations_from_stereographic_triangle(): - structure_cubic = create_structure_cubic() - structure_library_generator = StructureLibraryGenerator([('a', structure_cubic, 'cubic')]) - structure_library = structure_library_generator.get_orientations_from_stereographic_triangle([[0]], np.pi / 8) - assert structure_library.identifiers == ['a'] - assert structure_library.structures == [structure_cubic] - # Tests for rotation_list_stereographic checks correctness of list content - assert len(structure_library.orientations) == 1