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 |
52 |
|
#include "types/BondType.hpp" |
53 |
|
|
54 |
|
namespace oopse { |
55 |
< |
/** |
56 |
< |
* @class CubicBondType |
57 |
< |
* @todo document |
58 |
< |
*/ |
59 |
< |
class CubicBondType : public BondType { |
55 |
> |
/** |
56 |
> |
* @class CubicBondType |
57 |
> |
* @todo document |
58 |
> |
*/ |
59 |
> |
class CubicBondType : public BondType { |
60 |
|
|
61 |
< |
public: |
61 |
> |
public: |
62 |
|
|
63 |
< |
CubicBondType(double r0, double k3, double k2, double k1, double k0) |
64 |
< |
: BondType(r0), k3_(k3), k2_(k2), k1_(k1), k0_(k0){ |
65 |
< |
} |
63 |
> |
CubicBondType(double r0, double k3, double k2, double k1, double k0) |
64 |
> |
: BondType(r0), k3_(k3), k2_(k2), k1_(k1), k0_(k0){ |
65 |
> |
} |
66 |
|
|
67 |
< |
void setForceConstant(double k3, double k2, double k1, double k0) { |
68 |
< |
k3_ = k3; |
69 |
< |
k2_ = k2; |
70 |
< |
k1_ = k1; |
71 |
< |
k0_ = k0; |
67 |
> |
void setForceConstant(double k3, double k2, double k1, double k0) { |
68 |
> |
k3_ = k3; |
69 |
> |
k2_ = k2; |
70 |
> |
k1_ = k1; |
71 |
> |
k0_ = k0; |
72 |
|
|
73 |
< |
} |
73 |
> |
} |
74 |
|
|
75 |
< |
void getForceConstant(double& k3, double& k2, double& k1, double& k0) { |
76 |
< |
k3 = k3_; |
77 |
< |
k2 = k2_; |
78 |
< |
k1 = k1_; |
79 |
< |
k0 = k0_; |
80 |
< |
} |
75 |
> |
void getForceConstant(double& k3, double& k2, double& k1, double& k0) { |
76 |
> |
k3 = k3_; |
77 |
> |
k2 = k2_; |
78 |
> |
k1 = k1_; |
79 |
> |
k0 = k0_; |
80 |
> |
} |
81 |
|
|
82 |
< |
virtual void calcForce(double r, double& V, double& dVdr) { |
83 |
< |
double dr = r- r0; |
84 |
< |
double dr2 = dr * dr; |
85 |
< |
double dr3 = dr2 * dr; |
82 |
> |
virtual void calcForce(double r, double& V, double& dVdr) { |
83 |
> |
double dr = r- r0; |
84 |
> |
double dr2 = dr * dr; |
85 |
> |
double dr3 = dr2 * dr; |
86 |
|
|
87 |
< |
V =k0_ + k1_ * dr + k2_*dr2 + k3_*dr3; |
88 |
< |
dVdr = k1_ + 2.0*k2_ * dr + 3.0 * k3_*dr2; |
89 |
< |
} |
87 |
> |
V =k0_ + k1_ * dr + k2_*dr2 + k3_*dr3; |
88 |
> |
dVdr = k1_ + 2.0*k2_ * dr + 3.0 * k3_*dr2; |
89 |
> |
} |
90 |
|
|
91 |
< |
private: |
91 |
> |
private: |
92 |
|
|
93 |
< |
double k3_; |
94 |
< |
double k2_; |
95 |
< |
double k1_; |
96 |
< |
double k0_; |
93 |
> |
double k3_; |
94 |
> |
double k2_; |
95 |
> |
double k1_; |
96 |
> |
double k0_; |
97 |
|
|
98 |
< |
}; |
98 |
> |
}; |
99 |
|
|
100 |
|
}//end namespace oopse |
101 |
|
#endif //TYPES_CUBICBONDTYPE_HPP |