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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 |
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< |
* 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," |
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< |
* 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. |
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|
* |
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< |
* 3. Redistributions in binary form must reproduce the above copyright |
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> |
* 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 |
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* documentation and/or other materials provided with the |
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* distribution. |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
| 30 |
|
* 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 |
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+ |
* 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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< |
#ifndef MINIMIZERS_OOPSEMINIMIZER_HPP |
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< |
#define MINIMIZERS_OOPSEMINIMIZER_HPP |
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> |
#ifndef MINIMIZERS_MINIMIZER_HPP |
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> |
#define MINIMIZERS_MINIMIZER_HPP |
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|
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#include <iostream> |
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|
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|
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// base class of minimizer |
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|
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< |
namespace oopse { |
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> |
namespace OpenMD { |
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|
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/** @todo need refactorying */ |
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const int MIN_LSERROR = -1; |
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std::vector<RealType> getGrad() { return curG; } |
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void setGrad(std::vector<RealType>& g) { curG = g; } |
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|
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< |
//interal function to evaluate the energy and gradient in OOPSE |
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> |
//interal function to evaluate the energy and gradient in OpenMD |
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void calcEnergyGradient(std::vector<RealType>& x, std::vector<RealType>& grad, RealType& |
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energy, int& status); |
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|
