| 1 |
< |
/* |
| 1 |
> |
/* |
| 2 |
|
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
|
* |
| 4 |
|
* The University of Notre Dame grants you ("Licensee") a |
| 39 |
|
* such damages. |
| 40 |
|
*/ |
| 41 |
|
|
| 42 |
< |
/** |
| 43 |
< |
* @file EAM_FF.hpp |
| 44 |
< |
* @author tlin |
| 45 |
< |
* @date 11/15/2004 |
| 46 |
< |
* @time 13:43am |
| 47 |
< |
* @version 1.0 |
| 48 |
< |
*/ |
| 42 |
> |
/** |
| 43 |
> |
* @file EAM_FF.hpp |
| 44 |
> |
* @author tlin |
| 45 |
> |
* @date 11/15/2004 |
| 46 |
> |
* @time 13:43am |
| 47 |
> |
* @version 1.0 |
| 48 |
> |
*/ |
| 49 |
|
#ifndef USETHEFORCE_EAM_FF_HPP |
| 50 |
|
#define USETHEFORCE_EAM_FF_HPP |
| 51 |
|
|
| 54 |
|
#include "UseTheForce/ForceFieldCreator.hpp" |
| 55 |
|
namespace oopse { |
| 56 |
|
|
| 57 |
< |
/** |
| 58 |
< |
* @class EAM_FF EAM_FF.hpp "UseTheForce/EAM_FF.hpp" |
| 59 |
< |
* @brief Embedded Atom Method Force Field Parser |
| 60 |
< |
*/ |
| 61 |
< |
class EAM_FF : public ForceField { |
| 62 |
< |
public: |
| 63 |
< |
EAM_FF(); |
| 64 |
< |
virtual void parse(const std::string& filename); |
| 57 |
> |
/** |
| 58 |
> |
* @class EAM_FF EAM_FF.hpp "UseTheForce/EAM_FF.hpp" |
| 59 |
> |
* @brief Embedded Atom Method Force Field Parser |
| 60 |
> |
*/ |
| 61 |
> |
class EAM_FF : public ForceField { |
| 62 |
> |
public: |
| 63 |
> |
EAM_FF(); |
| 64 |
> |
virtual void parse(const std::string& filename); |
| 65 |
|
|
| 66 |
< |
virtual double getRcutFromAtomType(AtomType* at); |
| 66 |
> |
virtual double getRcutFromAtomType(AtomType* at); |
| 67 |
|
|
| 68 |
< |
private: |
| 69 |
< |
SectionParserManager spMan_; |
| 68 |
> |
~EAM_FF(); |
| 69 |
> |
private: |
| 70 |
> |
SectionParserManager spMan_; |
| 71 |
|
|
| 72 |
< |
}; |
| 72 |
> |
}; |
| 73 |
|
|
| 74 |
|
} //end namespace oopse |
| 75 |
|
#endif //USETHEFORCE_EAM_FF_HPP |
