| 44 |
|
|
| 45 |
|
public: |
| 46 |
|
|
| 47 |
< |
CubicBondType(double r0, double k2, double k3) : BondType(r0), k2_(k2), k3_(k3) { |
| 47 |
> |
CubicBondType(double r0, double k3, double k2, double k1, double k0) |
| 48 |
> |
: BondType(r0), k3_(k3), k2_(k2), k1_(k1), k0_(k0){ |
| 49 |
|
} |
| 50 |
|
|
| 51 |
< |
void setForceConstant(double k2, double k3) { |
| 51 |
< |
k2_ = k2; |
| 51 |
> |
void setForceConstant(double k3, double k2, double k1, double k0) { |
| 52 |
|
k3_ = k3; |
| 53 |
+ |
k2_ = k2; |
| 54 |
+ |
k1_ = k1; |
| 55 |
+ |
k0_ = k0; |
| 56 |
+ |
|
| 57 |
|
} |
| 58 |
|
|
| 59 |
< |
void getForceConstant(double& k2, double& k3) { |
| 56 |
< |
k2 = k2_; |
| 59 |
> |
void getForceConstant(double& k3, double& k2, double& k1, double& k0) { |
| 60 |
|
k3 = k3_; |
| 61 |
+ |
k2 = k2_; |
| 62 |
+ |
k1 = k1_; |
| 63 |
+ |
k0 = k0_ |
| 64 |
|
} |
| 65 |
|
|
| 66 |
|
virtual void calcForce(double r, double& V, double& dVdr) { |
| 67 |
|
double dr = r- r0; |
| 68 |
|
double dr2 = dr * dr; |
| 69 |
|
double dr3 = dr2 * dr; |
| 70 |
< |
|
| 71 |
< |
V = 0.5 * (k2_*dr2 + k3_*dr3); |
| 72 |
< |
dVdr = k2_ * dr + 1.5 * k3_*dr2; |
| 70 |
> |
|
| 71 |
> |
V =k0_ + k1_ * dr + k2_*dr2 + k3_*dr3; |
| 72 |
> |
dVdr = k1_ + 2.0*k2_ * dr + 3.0 * k3_*dr2; |
| 73 |
|
} |
| 74 |
|
|
| 75 |
|
private: |
| 76 |
|
|
| 71 |
– |
double k2_; |
| 77 |
|
double k3_; |
| 78 |
+ |
double k2_; |
| 79 |
+ |
double k1_; |
| 80 |
+ |
double k0_; |
| 81 |
|
|
| 82 |
|
}; |
| 83 |
|
|
