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root/group/trunk/OOPSE/libmdtools/BondExtensions.cpp
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Comparing trunk/OOPSE/libmdtools/BondExtensions.cpp (file contents):
Revision 378 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
Revision 564 by mmeineke, Tue Jun 24 19:57:54 2003 UTC

# Line 12 | Line 12 | ConstrainedBond::ConstrainedBond( Atom &a, Atom &b, do
12   }
13  
14  
15 + HarmonicBond::HarmonicBond(Atom &a, Atom &b, double theR0, double theK0 ){
16 +  
17 +  set_atoms( a, b );
18 +  d0 = theR0;
19 +  k0 = theK0;
20 +  c_potential_E = 0.0;
21 + }
22 +
23 +
24 + double HarmonicBond::bond_force( double r_ab ){
25 +
26 +  double force;
27 +  double dr, dr2;
28 +
29 +  dr = r_ab - d0;
30 +  dr2 = dr * dr;
31 +
32 +  c_potential_E = k0 * dr2;
33 +  force = -2.0 * k0 * dr;
34 +  return force;
35 +
36 + }

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