| 6 |
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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: |
| 8 |
|
* |
| 9 |
< |
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
< |
* publication of scientific results based in part on use of the |
| 11 |
< |
* 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 |
|
* |
| 12 |
< |
* 3. Redistributions in binary form must reproduce the above copyright |
| 12 |
> |
* 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
|
* notice, this list of conditions and the following disclaimer in the |
| 14 |
|
* documentation and/or other materials provided with the |
| 15 |
|
* distribution. |
| 28 |
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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 |
|
* such damages. |
| 31 |
+ |
* |
| 32 |
+ |
* 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, 24107 (2008). |
| 39 |
+ |
* [4] Vardeman & Gezelter, in progress (2009). |
| 40 |
|
*/ |
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|
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|
/** |
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|
#include "math/Vector3.hpp" |
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|
#include <map> |
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|
|
| 57 |
< |
namespace oopse { |
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> |
namespace OpenMD { |
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|
|
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class Restraint { |
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public: |
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|
restInfo_[rtSwingY] = std::make_pair(0.0, 0.0); |
| 138 |
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} |
| 139 |
|
|
| 140 |
+ |
void setPrintRestraint(bool printRest) { |
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+ |
printRest_ = printRest; |
| 142 |
+ |
} |
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+ |
|
| 144 |
|
RealType getDisplacementForceConstant() { return kDisp_; } |
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|
RealType getTwistForceConstant() { return kTwist_; } |
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|
RealType getSwingXForceConstant() { return kSwingX_; } |
| 148 |
|
RealType getRestrainedTwistAngle() { return twist0_; } |
| 149 |
|
RealType getRestrainedSwingXAngle() { return swingX0_; } |
| 150 |
|
RealType getRestrainedSwingYAngle() { return swingY0_; } |
| 151 |
< |
std::map<int, RealPair> getRestraintInfo() { return restInfo_; } |
| 151 |
> |
std::map<int, RealPair> getRestraintInfo() { return restInfo_; } |
| 152 |
> |
bool getPrintRestraint() { return printRest_; } |
| 153 |
|
|
| 154 |
|
protected: |
| 155 |
|
|
| 162 |
|
RealType twist0_; |
| 163 |
|
RealType swingX0_; |
| 164 |
|
RealType swingY0_; |
| 165 |
+ |
bool printRest_; |
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|
|
| 167 |
|
int restType_; |
| 168 |
|
std::string restName_; |
