| 6 |
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* redistribute this software in source and binary code form, provided |
| 7 |
|
* 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 |
|
* 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 |
|
*/ |
| 41 |
|
|
| 42 |
|
/** |
| 66 |
|
#include "types/InversionType.hpp" |
| 67 |
|
#include "types/NonBondedInteractionType.hpp" |
| 68 |
|
#include "UseTheForce/fForceOptions.h" |
| 69 |
< |
namespace oopse { |
| 69 |
> |
namespace OpenMD { |
| 70 |
|
|
| 71 |
|
/** |
| 72 |
|
* @class ForceField ForceField.hpp ''UseTheForce/ForceField.hpp" |
| 138 |
|
unsigned int getNAtomType() { |
| 139 |
|
return atomTypeCont_.size(); |
| 140 |
|
} |
| 141 |
+ |
|
| 142 |
+ |
AtomTypeContainer getAtomTypes() { |
| 143 |
+ |
return atomTypeCont_; |
| 144 |
+ |
} |
| 145 |
+ |
|
| 146 |
+ |
NonBondedInteractionTypeContainer getNonBondedInteractionTypes() { |
| 147 |
+ |
return nonBondedInteractionTypeCont_; |
| 148 |
+ |
} |
| 149 |
|
|
| 150 |
|
bool addAtomType(const std::string &at, AtomType* atomType); |
| 151 |
|
|
| 152 |
+ |
bool replaceAtomType(const std::string &at, AtomType* atomType); |
| 153 |
+ |
|
| 154 |
|
bool addBondType(const std::string &at1, const std::string &at2, |
| 155 |
|
BondType* bondType); |
| 156 |
|
|
| 194 |
|
std::string forceFieldFileName_; |
| 195 |
|
|
| 196 |
|
}; |
| 197 |
< |
}//end namespace oopse |
| 197 |
> |
}//end namespace OpenMD |
| 198 |
|
#endif |
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|
