| 6 |
|
* 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 |
|
* 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 |
|
#ifndef IO_FORCEFIELDOPTIONS_HPP |
| 45 |
|
#include "utils/ParameterManager.hpp" |
| 46 |
|
#include "utils/StringUtils.hpp" |
| 47 |
|
#include "io/ParamConstraint.hpp" |
| 48 |
< |
#define __C |
| 48 |
> |
#define __OPENMD_C |
| 49 |
|
#include "UseTheForce/fForceOptions.h" |
| 50 |
|
|
| 51 |
< |
namespace oopse { |
| 51 |
> |
namespace OpenMD { |
| 52 |
|
|
| 53 |
|
class ForceFieldOptions { |
| 54 |
|
DeclareParameter(Name, std::string); |
| 58 |
|
DeclareParameter(EnergyMixingRule, std::string); |
| 59 |
|
DeclareParameter(CutoffPolicy, std::string); |
| 60 |
|
DeclareParameter(EnergyUnitScaling, RealType); |
| 61 |
+ |
DeclareParameter(MetallicEnergyUnitScaling, RealType); |
| 62 |
|
DeclareParameter(DistanceUnitScaling, RealType); |
| 63 |
|
DeclareParameter(AngleUnitScaling, RealType); |
| 64 |
|
DeclareParameter(TorsionAngleConvention, std::string); |
| 65 |
+ |
DeclareParameter(vdw12scale, RealType); |
| 66 |
+ |
DeclareParameter(vdw13scale, RealType); |
| 67 |
|
DeclareParameter(vdw14scale, RealType); |
| 68 |
+ |
DeclareParameter(electrostatic12scale, RealType); |
| 69 |
+ |
DeclareParameter(electrostatic13scale, RealType); |
| 70 |
|
DeclareParameter(electrostatic14scale, RealType); |
| 66 |
– |
DeclareParameter(dielectric, RealType); |
| 71 |
|
DeclareParameter(GayBerneMu, RealType); |
| 72 |
|
DeclareParameter(GayBerneNu, RealType); |
| 73 |
|
|
| 99 |
|
} else{ |
| 100 |
|
result = i->second->setData(value); |
| 101 |
|
} |
| 102 |
+ |
|
| 103 |
+ |
if (!result) { |
| 104 |
+ |
sprintf(painCave.errMsg, |
| 105 |
+ |
"Unrecognized data type for keyword: %s = %s\n", |
| 106 |
+ |
keyword.c_str(), value.c_str() ); |
| 107 |
+ |
painCave.isFatal = 1; |
| 108 |
+ |
simError(); |
| 109 |
+ |
} |
| 110 |
|
} else { |
| 111 |
|
sprintf(painCave.errMsg, "%s is an unrecognized keyword\n", keyword.c_str() ); |
| 112 |
|
painCave.isFatal = 0; |
