/ . / PDBmatrices / crystal.py
Functions
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cryst1_pdb_record
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cryst1_pdb_record ( pdb_headers )
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pdb_cryst1_symmetry_matrices
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pdb_cryst1_symmetry_matrices ( cryst1_line )
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space_group_matrices
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space_group_matrices (
space_group,
a,
b,
c,
alpha,
beta,
gamma,
)
Angle arguments must be in radians.
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crystal_parameters
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crystal_parameters ( pdb_headers )
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pdb_space_group_matrices
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pdb_space_group_matrices ( pdb_headers )
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pdb_cryst1_parameters
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pdb_cryst1_parameters ( cryst1_line )
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crystal_symmetry_matrices
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crystal_symmetry_matrices ( pdb_headers )
Use SMTRY matrices if available, otherwise use space group matrices.
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pdb_3x3x3_unit_cell_matrices
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pdb_3x3x3_unit_cell_matrices ( pdb_headers )
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pack_matrices
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pack_matrices (
pdb_headers,
grid_origin,
ref_point,
tflist,
)
Return a list of symmetry matrices by adding translations to tflist matrices
so that they map ref_point into the unit cell box containing ref_point.
The origin of the unit cell grid is given by grid_origin.
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pdb_unit_cell_axes
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pdb_unit_cell_axes ( pdb_headers )
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pdb_unit_cell_matrices
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pdb_unit_cell_matrices ( pdb_headers )
To get all the transformations needed to build the unit cell, multiply all
SMTRY (crystallographic symmetry) matrices by all MTRIX (non-crystallographic
symmetry) matrices.
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