44 |
|
|
45 |
|
void calcForce() { |
46 |
|
double len; |
47 |
< |
double totalForce; |
47 |
> |
double dvdr; |
48 |
|
Vector3d r12; |
49 |
|
Vector3d force; |
50 |
|
|
51 |
< |
r12 = atom2->getPos() - atom1->getPos(); |
51 |
> |
r12 = atom2_->getPos() - atom1_->getPos(); |
52 |
|
len = r12.length(); |
53 |
< |
bondType_->calcForce(len, totalForce, potential); |
53 |
> |
bondType_->calcForce(len, potential_, dvdr); |
54 |
|
|
55 |
< |
force = r12 * (-totalForce / len); |
55 |
> |
force = r12 * (-dvdr / len); |
56 |
|
|
57 |
< |
atom1->addFrc(force); |
58 |
< |
atom1->addFrc(-force); |
57 |
> |
atom1_->addFrc(force); |
58 |
> |
atom2_->addFrc(-force); |
59 |
|
} |
60 |
|
|
61 |
|
double getPotential() { |
62 |
< |
return potential; |
62 |
> |
return potential_; |
63 |
|
} |
64 |
|
|
65 |
|
private: |
66 |
+ |
|
67 |
|
BondType* bondType_; /**< bond type */ |
68 |
< |
Atom* atom1; |
69 |
< |
Atom* atom2; |
70 |
< |
double potential; |
68 |
> |
Atom* atom1_; |
69 |
> |
Atom* atom2_; |
70 |
> |
double potential_; |
71 |
|
}; |
72 |
|
|
73 |
|
|