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, 9 months ago) by gezelter
File size:	822 byte(s)
Log Message:	added some new stuff
#	User	Rev	Content
1	gezelter	1743	#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