--- trunk/OOPSE/libmdtools/BondExtensions.cpp 2003/03/21 17:42:12 378 +++ trunk/OOPSE/libmdtools/BondExtensions.cpp 2003/06/24 19:57:54 564 @@ -12,3 +12,25 @@ ConstrainedBond::ConstrainedBond( Atom &a, Atom &b, do } +HarmonicBond::HarmonicBond(Atom &a, Atom &b, double theR0, double theK0 ){ + + set_atoms( a, b ); + d0 = theR0; + k0 = theK0; + c_potential_E = 0.0; +} + + +double HarmonicBond::bond_force( double r_ab ){ + + double force; + double dr, dr2; + + dr = r_ab - d0; + dr2 = dr * dr; + + c_potential_E = k0 * dr2; + force = -2.0 * k0 * dr; + return force; + +}