| 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 |
< |
* |
| 18 |
< |
* 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 |
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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 |
|
* 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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#include "applications/hydrodynamics/AnalyticalModel.hpp" |
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#include "hydrodynamics/Sphere.hpp" |
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#include "hydrodynamics/Ellipsoid.hpp" |
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#include "applications/hydrodynamics/CompositeShape.hpp" |
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#include "math/LU.hpp" |
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< |
namespace oopse { |
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> |
namespace OpenMD { |
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|
|
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bool AnalyticalModel::calcHydroProps(Shape* shape, RealType viscosity, RealType temperature) { |
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|
| 50 |
< |
HydroProps props; |
| 50 |
> |
HydroProp* props; |
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|
Sphere* sphere = dynamic_cast<Sphere*>(shape); |
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if (sphere != NULL) { |
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< |
props = sphere->getHydroProps(viscosity, temperature); |
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> |
props = sphere->getHydroProp(viscosity, temperature); |
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|
setCR(props); |
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setCD(props); |
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return true; |
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} else { |
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Ellipsoid* ellipsoid = dynamic_cast<Ellipsoid*>(shape); |
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if (ellipsoid != NULL) { |
| 60 |
< |
props = ellipsoid->getHydroProps(viscosity, temperature); |
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> |
props = ellipsoid->getHydroProp(viscosity, temperature); |
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setCR(props); |
| 62 |
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setCD(props); |
| 63 |
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return true; |
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} else { |
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CompositeShape* composite = dynamic_cast<CompositeShape*>(shape); |
| 66 |
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if (composite != NULL) { |
| 67 |
+ |
// props = composite->getHydroProp(viscosity, temperature); |
| 68 |
+ |
// setCR(props); |
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+ |
// setCD(props); |
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+ |
// return true; |
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return false; |
| 72 |
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} else { |
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sprintf( painCave.errMsg, |
| 74 |
|
"Could not figure out what kind of shape this is!\n"); |
| 75 |
< |
painCave.severity = OOPSE_ERROR; |
| 75 |
> |
painCave.severity = OPENMD_ERROR; |
| 76 |
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painCave.isFatal = 1; |
| 77 |
|
simError(); |
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|
return false; |
