| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#include "restraints/ObjectRestraint.hpp" |
| 47 |
|
void ObjectRestraint::calcForce(Vector3d struc) { |
| 48 |
|
|
| 49 |
|
pot_ = 0.0; |
| 49 |
– |
|
| 50 |
|
if (restType_ & rtDisplacement) { |
| 51 |
|
Vector3d del = struc - refPos_; |
| 52 |
< |
RealType r = del.length(); |
| 52 |
> |
RealType r = del.length(); |
| 53 |
|
Vector3d frc = -kDisp_ * del; |
| 54 |
|
RealType p = 0.5 * kDisp_ * del.lengthSquare(); |
| 55 |
< |
pot_ += p; |
| 55 |
> |
pot_ = p; |
| 56 |
|
force_ = frc * scaleFactor_; |
| 57 |
|
restInfo_[rtDisplacement] = std::make_pair(r,p); |
| 58 |
|
} |
| 71 |
|
|
| 72 |
|
Quat4d quat = temp.toQuaternion(); |
| 73 |
|
|
| 74 |
< |
RealType twistAngle, swingAngle; |
| 74 |
> |
RealType twistAngle; |
| 75 |
|
Vector3d swingAxis; |
| 76 |
< |
RealType tw, swingX, swingY; |
| 76 |
> |
RealType swingX, swingY; |
| 77 |
|
|
| 78 |
< |
quat.getTwistSwingAxisAngle(twistAngle, swingAngle, swingAxis); |
| 79 |
< |
quat.toSwingTwist(tw, swingX, swingY); |
| 80 |
< |
|
| 78 |
> |
quat.toSwingTwist(swingX, swingY, twistAngle); |
| 79 |
> |
|
| 80 |
|
RealType dVdtwist, dVdswingX, dVdswingY; |
| 81 |
|
RealType dTwist, dSwingX, dSwingY; |
| 82 |
|
RealType p; |
