biotite.structure.get_residue_masks

biotite.structure.get_residue_masks(array, indices)[source]

Get boolean masks indicating the residues to which the given atom indices belong.

Parameters
arrayAtomArray, shape=(n,) or AtomArrayStack, shape=(m,n)

The atom array (stack) to determine the residues from.

indicesndarray, dtype=int, shape=(k,)

These indices indicate the atoms to get the corresponding residues for. Negative indices are not allowed.

Returns
residues_masksndarray, dtype=bool, shape=(k,n)

Multiple boolean masks, one for each given index in indices. Each array masks the atoms that belong to the same residue as the atom at the given index.

Examples

>>> indices = [5, 42]
>>> residue_masks = get_residue_masks(atom_array, indices)
>>> print(atom_array[indices[0]])
    A       1  ASN CG     C       -10.915    3.130   -2.611
>>> print(atom_array[residue_masks[0]])
    A       1  ASN N      N        -8.901    4.127   -0.555
    A       1  ASN CA     C        -8.608    3.135   -1.618
    A       1  ASN C      C        -7.117    2.964   -1.897
    A       1  ASN O      O        -6.634    1.849   -1.758
    A       1  ASN CB     C        -9.437    3.396   -2.889
    A       1  ASN CG     C       -10.915    3.130   -2.611
    A       1  ASN OD1    O       -11.269    2.700   -1.524
    A       1  ASN ND2    N       -11.806    3.406   -3.543
    A       1  ASN H1     H        -8.330    3.957    0.261
    A       1  ASN H2     H        -8.740    5.068   -0.889
    A       1  ASN H3     H        -9.877    4.041   -0.293
    A       1  ASN HA     H        -8.930    2.162   -1.239
    A       1  ASN HB2    H        -9.310    4.417   -3.193
    A       1  ASN HB3    H        -9.108    2.719   -3.679
    A       1  ASN HD21   H       -11.572    3.791   -4.444
    A       1  ASN HD22   H       -12.757    3.183   -3.294
>>> print(atom_array[indices[1]])
    A       3  TYR CD2    C        -1.820    4.326    3.332
>>> print(atom_array[residue_masks[1]])
    A       3  TYR N      N        -4.354    3.455   -0.111
    A       3  TYR CA     C        -3.690    2.738    0.981
    A       3  TYR C      C        -4.102    1.256    1.074
    A       3  TYR O      O        -3.291    0.409    1.442
    A       3  TYR CB     C        -3.964    3.472    2.302
    A       3  TYR CG     C        -2.824    3.339    3.290
    A       3  TYR CD1    C        -2.746    2.217    4.138
    A       3  TYR CD2    C        -1.820    4.326    3.332
    A       3  TYR CE1    C        -1.657    2.076    5.018
    A       3  TYR CE2    C        -0.725    4.185    4.205
    A       3  TYR CZ     C        -0.639    3.053    5.043
    A       3  TYR OH     O         0.433    2.881    5.861
    A       3  TYR H      H        -4.934    4.245    0.120
    A       3  TYR HA     H        -2.615    2.768    0.796
    A       3  TYR HB2    H        -4.117    4.513    2.091
    A       3  TYR HB3    H        -4.886    3.096    2.750
    A       3  TYR HD1    H        -3.513    1.456    4.101
    A       3  TYR HD2    H        -1.877    5.200    2.695
    A       3  TYR HE1    H        -1.576    1.221    5.669
    A       3  TYR HE2    H         0.033    4.952    4.233
    A       3  TYR HH     H         1.187    3.395    5.567