mxcubecore.model.crystal_symmetry#
License:
This file is part of MXCuBE.
MXCuBE is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
MXCuBE 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 Lesser General Public License for more details.
You should have received a copy of the GNU Lesser General Public License along with MXCuBE. If not, see <https://www.gnu.org/licenses/>.
Functions
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Get tuple of crystal class names compatible with input parameters, in crystal class number order Raises error for incompatible data. |
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Filter crystal classes to select those compatible with selected Bravais lattice |
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Convert input (ISPyB) space group name to official space group name |
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list of names of space groups compatible with lattices and point groups Given in space group number order |
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Get laue group and point-group-like to use for strategy calculation for a given set of crystal classes. |
Classes
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- class mxcubecore.model.crystal_symmetry.CrystalClassInfo(number, name, bravais_lattice, point_group, crystal_system, laue_group)#
Bases:
tuple
- bravais_lattice#
Alias for field number 2
- crystal_system#
Alias for field number 4
- laue_group#
Alias for field number 5
- name#
Alias for field number 1
- number#
Alias for field number 0
- point_group#
Alias for field number 3
- class mxcubecore.model.crystal_symmetry.SpaceGroupInfo(number, name, crystal_class, synonyms)#
Bases:
tuple
- crystal_class#
Alias for field number 2
- name#
Alias for field number 1
- number#
Alias for field number 0
- synonyms#
Alias for field number 3
- mxcubecore.model.crystal_symmetry.crystal_classes_from_params(lattices: tuple = (), point_groups: tuple = (), space_group: str | None = None)[source]#
Get tuple of crystal class names compatible with input parameters, in crystal class number order Raises error for incompatible data. NB If lattices or point_groups are set will return relevant tuple even if space_group is also set
- Parameters:
Returns: tuple(str) of crystal class names
- mxcubecore.model.crystal_symmetry.filter_crystal_classes(bravais_lattice, crystal_classes=())[source]#
Filter crystal classes to select those compatible with selected Bravais lattice
including sublattices
- Parameters:
bravais_lattice – str
crystal_classes – Sequence
- Returns:
tuople
- mxcubecore.model.crystal_symmetry.regularise_space_group(sgname: str)[source]#
Convert input (ISPyB) space group name to official space group name
- Parameters:
sgname (str) –
- mxcubecore.model.crystal_symmetry.space_groups_from_params(lattices=(), point_groups=(), chiral_only=True)[source]#
list of names of space groups compatible with lattices and point groups Given in space group number order
- Parameters:
lattices –
point_groups –
chiral_only –
Returns: