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* redistribute this software in source and binary code form, provided |
| 7 |
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* that the following conditions are met: |
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|
* |
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< |
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
< |
* publication of scientific results based in part on use of the |
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< |
* program. An acceptable form of acknowledgement is citation of |
| 12 |
< |
* the article in which the program was described (Matthew |
| 13 |
< |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
< |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
< |
* Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
< |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
< |
* |
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* 2. Redistributions of source code must retain the above copyright |
| 9 |
> |
* 1. Redistributions of source code must retain the above copyright |
| 10 |
|
* notice, this list of conditions and the following disclaimer. |
| 11 |
|
* |
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* 3. Redistributions in binary form must reproduce the above copyright |
| 12 |
> |
* 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
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* notice, this list of conditions and the following disclaimer in the |
| 14 |
|
* documentation and/or other materials provided with the |
| 15 |
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* distribution. |
| 28 |
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* arising out of the use of or inability to use software, even if the |
| 29 |
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* University of Notre Dame has been advised of the possibility of |
| 30 |
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* such damages. |
| 31 |
+ |
* |
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+ |
* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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+ |
* research, please cite the appropriate papers when you publish your |
| 34 |
+ |
* work. Good starting points are: |
| 35 |
+ |
* |
| 36 |
+ |
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
+ |
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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+ |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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+ |
* [4] Vardeman & Gezelter, in progress (2009). |
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|
*/ |
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|
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#include "primitives/Bend.hpp" |
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|
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< |
namespace oopse { |
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< |
|
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> |
namespace OpenMD { |
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> |
|
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|
/**@todo still a lot left to improve*/ |
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< |
void Bend::calcForce() { |
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> |
void Bend::calcForce(RealType& angle) { |
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Vector3d pos1 = atom1_->getPos(); |
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Vector3d pos2 = atom2_->getPos(); |
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Vector3d pos3 = atom3_->getPos(); |
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|
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> |
|
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Vector3d r21 = pos1 - pos2; |
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double d21 = r21.length(); |
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< |
|
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double d21inv = 1.0 / d21; |
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< |
|
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> |
RealType d21 = r21.length(); |
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> |
|
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> |
RealType d21inv = 1.0 / d21; |
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> |
|
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|
Vector3d r23 = pos3 - pos2; |
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< |
double d23 = r23.length(); |
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< |
|
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< |
double d23inv = 1.0 / d23; |
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< |
|
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< |
double cosTheta = dot(r21, r23) / (d21 * d23); |
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< |
|
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> |
RealType d23 = r23.length(); |
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> |
|
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> |
RealType d23inv = 1.0 / d23; |
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> |
|
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> |
RealType cosTheta = dot(r21, r23) / (d21 * d23); |
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> |
|
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//check roundoff |
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if (cosTheta > 1.0) { |
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cosTheta = 1.0; |
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} else if (cosTheta < -1.0) { |
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cosTheta = -1.0; |
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} |
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+ |
|
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+ |
RealType theta = acos(cosTheta); |
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+ |
|
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+ |
RealType dVdTheta; |
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|
|
| 71 |
– |
double theta = acos(cosTheta); |
| 72 |
– |
|
| 73 |
– |
double dVdTheta; |
| 74 |
– |
|
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|
bendType_->calcForce(theta, potential_, dVdTheta); |
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< |
|
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< |
double sinTheta = sqrt(1.0 - cosTheta * cosTheta); |
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< |
|
| 76 |
> |
|
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> |
RealType sinTheta = sqrt(1.0 - cosTheta * cosTheta); |
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> |
|
| 79 |
|
if (fabs(sinTheta) < 1.0E-6) { |
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|
sinTheta = 1.0E-6; |
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|
} |
| 82 |
< |
|
| 83 |
< |
double commonFactor1 = dVdTheta / sinTheta * d21inv; |
| 84 |
< |
double commonFactor2 = dVdTheta / sinTheta * d23inv; |
| 85 |
< |
|
| 82 |
> |
|
| 83 |
> |
RealType commonFactor1 = dVdTheta / sinTheta * d21inv; |
| 84 |
> |
RealType commonFactor2 = dVdTheta / sinTheta * d23inv; |
| 85 |
> |
|
| 86 |
|
Vector3d force1 = commonFactor1 * (r23 * d23inv - r21*d21inv*cosTheta); |
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Vector3d force3 = commonFactor2 * (r21 * d21inv - r23*d23inv*cosTheta); |
| 88 |
|
|
| 89 |
< |
//total force in current bend is zero |
| 89 |
> |
// Total force in current bend is zero |
| 90 |
|
Vector3d force2 = force1 + force3; |
| 91 |
|
force2 *= -1.0; |
| 92 |
< |
|
| 92 |
> |
|
| 93 |
|
atom1_->addFrc(force1); |
| 94 |
|
atom2_->addFrc(force2); |
| 95 |
|
atom3_->addFrc(force3); |
| 96 |
+ |
|
| 97 |
+ |
atom1_->addParticlePot(potential_); |
| 98 |
+ |
atom2_->addParticlePot(potential_); |
| 99 |
+ |
atom3_->addParticlePot(potential_); |
| 100 |
+ |
|
| 101 |
+ |
angle = theta /M_PI * 180.0; |
| 102 |
|
} |
| 103 |
|
|
| 104 |
< |
} //end namespace oopse |
| 104 |
> |
} //end namespace OpenMD |
