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, 9 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
#	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	tim	1746	HarmonicBondType(double myR0, double myK) : BondType(myR0) {
17	gezelter	1743	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