Index

Core dictionary version 3.0.14

_geom_contact.distance

Definition:

   
     Intermolecular distance between the atomic sites identified
     by _geom_contact.id

Type: Real

Units: angstroms

Evaluation method:

     With c as geom_contact
 
     xc = List()
 
     For [label,symop] in  [[c.atom_site_label_1,c.site_symmetry_1,
                             c.atom_site_label_2,c.site_symmetry_2]] {
 
         xf   =   SymEquiv(symop, _atom_site[label].fract_xyz)
 
         xc ++=  _atom_sites_Cartn_transform.matrix * xf
     }
     _geom_contact.distance =  Norm ( xc[0] - xc[1] )

Category:
geom_contact