OOPSE/libmdtools/BondExtensions.cpp



#include "SRI.hpp"


ConstrainedBond::ConstrainedBond( Atom &a, Atom &b, double constraint ){

  set_atoms( a, b );
  constrain( constraint );
  d0 = constraint;
  c_potential_E = 0.0;
}


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 = 0.5* k0 * dr2;
  force = - k0 * dr;
  return force;
 
}
Revision:	594
Committed:	Fri Jul 11 22:34:48 2003 UTC (21 years ago) by mmeineke
File size:	539 byte(s)
Log Message:	working on som integrator bugs
#	User	Rev	Content
1	mmeineke	377
2
3			#include "SRI.hpp"
4
5
6			ConstrainedBond::ConstrainedBond( Atom &a, Atom &b, double constraint ){
7
8			set_atoms( a, b );
9			constrain( constraint );
10			d0 = constraint;
11			c_potential_E = 0.0;
12			}
13
14
15	mmeineke	564	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	mmeineke	594	c_potential_E = 0.5* k0 * dr2;
33			force = - k0 * dr;
34	mmeineke	564	return force;
35
36			}