| 60 |
|
Vector3d pos3 = atom1_->getPos(); |
| 61 |
|
Vector3d pos4 = atom4_->getPos(); |
| 62 |
|
|
| 63 |
– |
/*std::ofstream myfile; |
| 64 |
– |
myfile.open("Inversion", std::ios::app); |
| 65 |
– |
myfile << atom1_->getType() << " - atom1; " |
| 66 |
– |
<< atom2_->getType() << " - atom2; " |
| 67 |
– |
<< atom3_->getType() << " - atom3; " |
| 68 |
– |
<< atom4_->getType() << " - atom4; " |
| 69 |
– |
<< std::endl; |
| 70 |
– |
*/ |
| 63 |
|
Vector3d r31 = pos1 - pos3; |
| 64 |
|
Vector3d r23 = pos3 - pos2; |
| 65 |
|
Vector3d r43 = pos3 - pos4; |
| 78 |
|
|
| 79 |
|
// Calculate the sin and cos |
| 80 |
|
RealType cos_phi = dot(A, B) ; |
| 81 |
< |
if (cos_phi > 1.0) {cos_phi = 1.0; std::cout << "!!!! cos_phi is bigger than 1.0" |
| 82 |
< |
<< std::endl;} |
| 91 |
< |
if (cos_phi < -1.0) {cos_phi = -1.0; std::cout << "!!!! cos_phi is less than -1.0" |
| 92 |
< |
<< std::endl;} |
| 93 |
< |
//std::cout << "We actually use this inversion!!!!" << std::endl; |
| 81 |
> |
if (cos_phi > 1.0) cos_phi = 1.0; |
| 82 |
> |
if (cos_phi < -1.0) cos_phi = -1.0; |
| 83 |
|
|
| 84 |
|
RealType dVdcosPhi; |
| 96 |
– |
//cos_phi = 2.0*cos_phi*cos_phi - 1.0; |
| 85 |
|
inversionType_->calcForce(cos_phi, potential_, dVdcosPhi); |
| 86 |
|
Vector3d f1 ; |
| 87 |
|
Vector3d f2 ; |
| 109 |
|
atom4_->addFrc(-f2); |
| 110 |
|
atom3_->addFrc(-f3); |
| 111 |
|
|
| 112 |
+ |
atom1_->addParticlePot(potential_); |
| 113 |
+ |
atom2_->addParticlePot(potential_); |
| 114 |
+ |
atom3_->addParticlePot(potential_); |
| 115 |
+ |
atom4_->addParticlePot(potential_); |
| 116 |
+ |
|
| 117 |
|
angle = acos(cos_phi) /M_PI * 180.0; |
| 118 |
|
} |
| 119 |
|
|
