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 (22 years, 3 months ago) by mmeineke
File size:	539 byte(s)
Log Message:	working on som integrator bugs
#	Content
1
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	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 = 0.5* k0 * dr2;
33	force = - k0 * dr;
34	return force;
35
36	}