Index

Core dictionary version 3.0.14

_geom_hbond.angle_DHA

Definition:

   
     Angle subtended by the sites identified by _geom_hbond.id.
     The hydrogen at site H 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