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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 |
| 11 |
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* program. An acceptable form of acknowledgement is citation of |
| 12 |
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* the article in which the program was described (Matthew |
| 13 |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
< |
* Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
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* 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 |
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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 |
| 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. |
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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 |
|
* such damages. |
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+ |
* |
| 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 |
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* |
| 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] 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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#ifndef BRAINS_THERMO_HPP |
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#include "primitives/Atom.hpp" |
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#include "brains/SimInfo.hpp" |
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|
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namespace oopse { |
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> |
namespace OpenMD { |
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|
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class Thermo{ |
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|
|
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RealType getTotalE(); // gets the total energy |
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|
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RealType getTemperature(); // gives the instant temp. in K |
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+ |
RealType getElectronicTemperature(); // gives the instant electronic temperature in K |
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|
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RealType getPressure(); // gives the instant pressure in atm; |
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RealType getPressureX() { return getPressure(0); } |
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RealType getPressureY() { return getPressure(1); } |
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RealType getPressureZ() { return getPressure(2); } |
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|
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Mat3x3d getPressureTensor(); // gives the pressure tensor in amu*fs^-2*Ang^-1 |
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> |
|
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> |
// gives the pressure tensor in amu*fs^-2*Ang^-1 |
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> |
Mat3x3d getPressureTensor(); |
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|
RealType getVolume(); // gives the volume in Ang^3 |
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|
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> |
|
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> |
// accumulate and return the simulation box dipole moment in C*m |
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> |
Vector3d getBoxDipole(); |
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> |
|
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void saveStat(); |
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|
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private: |
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SimInfo* info_; |
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}; |
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|
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} //end namespace oopse |
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> |
} //end namespace OpenMD |
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#endif |
