| 35 |
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|
| 36 |
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namespace oopse { |
| 37 |
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|
| 38 |
< |
/** |
| 39 |
< |
* @class BondType BondType.hpp "types/BondType.hpp" |
| 40 |
< |
* @todo using shared_ptr instead of pointer |
| 41 |
< |
*/ |
| 42 |
< |
class BondType { |
| 43 |
< |
public: |
| 44 |
< |
BondType(); |
| 45 |
< |
virtual ~BondType() {} |
| 46 |
< |
|
| 47 |
< |
virtual void calcForce(double r, double& V, double& dVdr) = 0; |
| 48 |
< |
|
| 49 |
< |
protected: |
| 50 |
< |
}; |
| 38 |
> |
/** |
| 39 |
> |
* @class BondType BondType.hpp "types/BondType.hpp" |
| 40 |
> |
* BondType class is responsible for calculating the force and energy of the bond |
| 41 |
> |
*/ |
| 42 |
> |
class BondType { |
| 43 |
> |
public: |
| 44 |
> |
BondType(dobule myR0) : r0(myR0) {} |
| 45 |
> |
virtual ~BondType() {} |
| 46 |
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|
| 47 |
+ |
virtual void calcForce(double r, double& V, double& dVdr) = 0; |
| 48 |
+ |
double getEquilibriumBondLength() {return r0;} |
| 49 |
+ |
void setEquilibriumBondLength(double myR0) { r0 = r; } |
| 50 |
|
|
| 51 |
+ |
protected: |
| 52 |
+ |
double r0; /**equilibrium bond length< */ |
| 53 |
+ |
}; |
| 54 |
+ |
|
| 55 |
+ |
|
| 56 |
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} //end namespace oopse |
| 57 |
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#endif //TYPES_BONDTYPE_HPP |
