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*/ |
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/** |
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< |
* @file BendType.hpp |
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> |
* @file QuadraticBondType.hpp |
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* @author tlin |
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* @date 11/01/2004 |
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* @version 1.0 |
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*/ |
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|
| 33 |
< |
#ifndef TYPES_QUADRATICBENDTYPE_HPP |
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< |
#define TYPES_QUADRATICBENDTYPE_HPP |
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> |
#ifndef TYPES_QUADRATICBONDTYPE_HPP |
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> |
#define TYPES_QUADRATICBONDTYPE_HPP |
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|
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< |
#include "types/BendType.hpp" |
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> |
#include "types/BondType.hpp" |
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namespace oopse { |
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/** |
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< |
* @class QuadraticBendType |
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> |
* @class QuadraticBondType |
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* @todo document |
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*/ |
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< |
class QuadraticBendType : public BendType { |
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> |
class QuadraticBondType : public BondType { |
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public: |
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|
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< |
QuadraticBendType(double theta, double k2, double k3, double k4) |
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< |
: BendType(theta), k2_(k2), k3_(k3) { |
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> |
|
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> |
QuadraticBondType(double r0, double k4, double k3, double k2, double k1, double k0) |
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> |
: BondType(r0), k4_(k4), k3_(k3), k2_(k2), k1_(k1), k0_(k0){ |
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} |
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|
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< |
void setForceConstant(double k2, double k3, double k4) { |
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< |
k2_ = k2; |
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< |
k3_ = k3; |
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> |
void setForceConstant(double k4, double k3, double k2, double k1, double k0) { |
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|
k4_ = k4; |
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+ |
k3_ = k3; |
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+ |
k2_ = k2; |
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+ |
k1_ = k1; |
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+ |
k0_ = k0; |
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+ |
|
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} |
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|
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< |
void getForceConstant(double& k2, double& k3, double& k4) { |
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< |
k2 = k2_; |
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< |
k3 = k3_; |
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> |
void getForceConstant(double& k4, double& k3, double& k2, double& k1, double& k0) { |
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|
k4 = k4_; |
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+ |
k3 = k3_; |
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+ |
k2 = k2_; |
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+ |
k1 = k1_; |
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+ |
k0 = k0_ |
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} |
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|
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< |
virtual void calcForce(double theta, double& V, double& dVdelta) { |
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< |
double delta = theta- theta0_; |
| 71 |
< |
double delta2 = delta * delta; |
| 72 |
< |
double delta3 = delta2 * delta; |
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< |
double delta4 = delta3 * delta; |
| 69 |
> |
virtual void calcForce(double r, double& V, double& dVdr) { |
| 70 |
> |
double dr = r- r0; |
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> |
double dr2 = dr * dr; |
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> |
double dr3 = dr2 * dr; |
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> |
double dr4 = dr3 * dr; |
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|
| 75 |
< |
V = 0.5 * (k2_*delta2 + k3_*delta3 + k4_*delta4); |
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< |
dVdelta = k2_ * delta + 1.5 * k3_*delta2 + 2.0 * k4_ *delta3; |
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< |
} |
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> |
V =k0_ + k1_ * dr + k2_*dr2 + k3_*dr3 + k4_*dr4; |
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> |
dVdr = k1_ + 2.0*k2_ * dr + 3.0 * k3_*dr2 + 4.0*k4_*dr3; |
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> |
} |
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|
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private: |
| 74 |
– |
|
| 75 |
– |
double k2_; |
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– |
double k3_; |
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double k4_; |
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+ |
double k3_; |
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+ |
double k2_; |
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+ |
double k1_; |
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+ |
double k0_; |
| 85 |
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|
| 86 |
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}; |
| 87 |
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|
| 88 |
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}//end namespace oopse |
| 89 |
< |
#endif //TYPES_QUADRATICBENDTYPE_HPP |
| 89 |
> |
#endif //TYPES_QUADRATICBONDTYPE_HPP |
