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(myR0) {
      k = myK;
    }
    
    void setForceConstant(double myK) {k = myK; }

    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:	1746
Committed:	Wed Nov 17 06:37:56 2004 UTC (19 years, 8 months ago) by tim
File size:	702 byte(s)
Log Message:	add PolynomialBondType, PolynomialBendType, PolynomialTorsionType, HarmonicBendType and CharmmTorsionType. Need to refine the design and add document for them
#	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(myR0) {
17	k = myK;
18	}
19
20	void setForceConstant(double myK) {k = myK; }
21
22	double getForceConstant() {return k;}
23
24	void calcForce(double r, double& V, double& dVdr) {
25	double dr;
26
27	dr = r - r0;
28
29	V = 0.5 * k * dr * dr;
30	dVdr = k * dr;
31	}
32
33	private:
34
35	double r0;
36	double k;
37
38	};
39	}
40	#endif