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 |