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.
   * Formula is V = 0.5* k(r -r0)^2
   */
  class HarmonicBondType : public BondType {
    
  public:

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

    double getForceConstant() {return k;}

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

      dr = r - r0;
      
      V = 0.5 * k * dr * dr;
      dVdr = k * dr;
    }
                
  private:
    
    double k;
    
  };
}
#endif
Revision:	1756
Committed:	Thu Nov 18 23:26:27 2004 UTC (19 years, 9 months ago) by tim
File size:	731 byte(s)
Log Message:	adding DUFF parser
#	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	tim	1756	* Formula is V = 0.5* k(r -r0)^2
12	gezelter	1743	*/
13			class HarmonicBondType : public BondType {
14
15			public:
16
17	tim	1746	HarmonicBondType(double myR0, double myK) : BondType(myR0) {
18	gezelter	1743	k = myK;
19			}
20
21			void setForceConstant(double myK) {k = myK; }
22
23			double getForceConstant() {return k;}
24
25	tim	1748	virtual void calcForce(double r, double& V, double& dVdr) {
26	gezelter	1743	double dr;
27
28			dr = r - r0;
29
30			V = 0.5 * k * dr * dr;
31			dVdr = k * dr;
32			}
33
34			private:
35
36			double k;
37
38			};
39			}
40			#endif