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* redistribute this software in source and binary code form, provided |
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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 |
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< |
* 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 |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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< |
* 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)) |
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< |
* |
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< |
* 2. Redistributions of source code must retain the above copyright |
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> |
* 1. Redistributions of source code must retain the above copyright |
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|
* 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 |
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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. |
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* arising out of the use of or inability to use software, even if the |
| 29 |
|
* University of Notre Dame has been advised of the possibility of |
| 30 |
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* such damages. |
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+ |
* |
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+ |
* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
| 33 |
+ |
* 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). |
| 38 |
+ |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
+ |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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|
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|
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|
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#include "primitives/StuntDouble.hpp" |
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#include "constraints/ConstraintElem.hpp" |
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< |
namespace oopse { |
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> |
namespace OpenMD { |
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|
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|
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/** |
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|
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public: |
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|
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ConstraintPair(ConstraintElem* elem1, ConstraintElem* elem2, double len) |
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: consElem1_(elem1), consElem2_(elem2), dist2(len*len) { } |
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> |
ConstraintPair(ConstraintElem* elem1, ConstraintElem* elem2, |
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> |
RealType len, bool printForce) |
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> |
: consElem1_(elem1), consElem2_(elem2), dist2(len*len), |
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> |
printForce_(printForce) { } |
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|
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~ConstraintPair() { |
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delete consElem1_; |
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ConstraintElem* getConsElem2() {return consElem2_;} |
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|
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bool isMoved() { return consElem1_->getMoved() || consElem2_->getMoved(); } |
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double getConsDistSquare() {return dist2;} |
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> |
RealType getConsDistSquare() {return dist2;} |
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> |
void setConstraintForce(RealType frc) { force_ = frc; } |
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> |
RealType getConstraintForce() { return force_; } |
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> |
bool getPrintForce() {return printForce_;} |
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|
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private: |
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|
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ConstraintElem* consElem1_; |
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ConstraintElem* consElem2_; |
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double dist2; |
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> |
RealType dist2; |
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> |
RealType force_; |
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> |
bool printForce_; |
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}; |
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|
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} |
