Get Luzard and Chandler hbonds#

import molsysmt as msm

molsys = msm.convert(msm.systems['chicken villin HP35']['chicken_villin_HP35.h5msm'])

hbonds, distance, angles = msm.hbonds.get_luzard_chandler_hbonds(molsys)

hbonds

array([[[ 42,  43,  91],
        [ 51,  52,  90],
        [ 80,  81,  90],
        [ 92,  93,  47],
        [112, 113,  58],
        [130, 133,  78],
        [134, 135,  70],
        [144, 145,  85],
        [160, 161,  97],
        [180, 181, 117],
        [187, 188, 165],
        [218, 219,  64],
        [233, 234,  63],
        [236, 238,  28],
        [239, 240,  28],
        [239, 241,  63],
        [253, 254, 212],
        [263, 264, 209],
        [283, 284, 223],
        [293, 294, 258],
        [307, 308, 268],
        [401, 402, 530],
        [405, 406, 330],
        [419, 421, 312],
        [422, 423, 345],
        [439, 440, 364],
        [453, 454, 388],
        [472, 473, 410],
        [490, 492,   1],
        [490, 493, 559],
        [494, 495, 458],
        [512, 513, 435],
        [512, 514, 427],
        [512, 515, 477],
        [516, 517, 444],
        [531, 532, 458],
        [549, 550, 149]]])

molsys = msm.convert(msm.systems['Barnase-Barstar']['barnase_barstar.h5msm'])

hbonds, distance, angles = msm.hbonds.get_luzard_chandler_hbonds(molsys, selection='molecule_name=="BARNASE"',
                                              selection_2='molecule_name=="BARSTAR"')

angles
Magnitude
[[0.2459466201169023 0.11761203404347555 0.10967888277285624  0.13667678370017158 0.2947632942633275 0.32403383900766375  0.07840757904531649 0.2776100535562313 0.26413777407967354  0.3753270879067777 0.41406091636167897 0.3196487718713605  0.19201979465442184 0.3091002121573408]]
Unitsradian