Index

Core dictionary version 3.3.0

_geom_hbond.angle_DHA

Definition:

   
    Angle subtended by the listed sites. The hydrogen site identified
    by _geom_hbond.atom_site_label_H and accompanying symmetry operation
    code is at the apex of the angle.

Type: Real

Units: degrees

Evaluation method:

    With a as geom_hbond

    xc = List()

    bundle = [[ a.atom_site_label_D, a.site_symmetry_D ],
              [ a.atom_site_label_H, a.site_symmetry_H ],
              [ a.atom_site_label_A, a.site_symmetry_A ]]
    For [label,symop] in bundle   {

        xf   =   SymEquiv(symop, _atom_site[label].fract_xyz)

        xc ++=  _atom_sites_Cartn_transform.matrix * xf
     }
        v1,v2  =  xc[0]-xc[1], xc[2]-xc[1]

    _geom_hbond.angle_DHA  =  Acosd ( v1 * v2 / ( Norm (v1) * Norm (v2) ) )

Category:
geom_hbond