src/types/HarmonicBondType.hpp

#ifndef TYPES_HARMONICBONDTYPE_HPP
#define TYPES_HARMONICBONDTYPE_HPP

#include "types/BondType.hpp"

namespace oopse {
  /**
   * @class HarmonicBondType 
   *
   * HarmonicBondType is the basic OOPSE bond type.
   */
  class HarmonicBondType : public BondType {
    
  public:

    HarmonicBondType(double myR0, double myK) : BondType() {
      r0 = myR0;
      k = myK;
    }
    
    void setEquilibriumBondLength(double r) { r0 = r; }
    void setForceConstant(double myK) {k = myK; }

    double getEquilibriumBondLength() {return r0;}
    double getForceConstant() {return k;}

    void calcForce(double r, double& V, double& dVdr) {
      double dr;

      dr = r - r0;
      
      V = 0.5 * k * dr * dr;
      dVdr = k * dr;
    }
                
  private:
    
    double r0;
    double k;
    
  };
}
#endif
Revision:	1743
Committed:	Tue Nov 16 22:04:26 2004 UTC (19 years, 8 months ago) by gezelter
File size:	822 byte(s)
Log Message:	added some new stuff
#	Content
1	#ifndef TYPES_HARMONICBONDTYPE_HPP
2	#define TYPES_HARMONICBONDTYPE_HPP
3
4	#include "types/BondType.hpp"
5
6	namespace oopse {
7	/**
8	* @class HarmonicBondType
9	*
10	* HarmonicBondType is the basic OOPSE bond type.
11	*/
12	class HarmonicBondType : public BondType {
13
14	public:
15
16	HarmonicBondType(double myR0, double myK) : BondType() {
17	r0 = myR0;
18	k = myK;
19	}
20
21	void setEquilibriumBondLength(double r) { r0 = r; }
22	void setForceConstant(double myK) {k = myK; }
23
24	double getEquilibriumBondLength() {return r0;}
25	double getForceConstant() {return k;}
26
27	void calcForce(double r, double& V, double& dVdr) {
28	double dr;
29
30	dr = r - r0;
31
32	V = 0.5 * k * dr * dr;
33	dVdr = k * dr;
34	}
35
36	private:
37
38	double r0;
39	double k;
40
41	};
42	}
43	#endif