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*/ |
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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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|
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< |
#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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|
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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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> |
QuadraticBondType(double theta, double k2, double k3, double k4) |
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> |
: BondType(theta), k2_(k2), k3_(k3) { |
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} |
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|
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void setForceConstant(double k2, double k3, double k4) { |
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k4 = k4_; |
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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_; |
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< |
double delta2 = delta * delta; |
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< |
double delta3 = delta2 * delta; |
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< |
double delta4 = delta3 * delta; |
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> |
virtual void calcForce(double r, double& V, double& dVdr) { |
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> |
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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|
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< |
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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> |
V = 0.5 * (k2_*dr2 + k3_*dr3 + k4_*dr4); |
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> |
dVdr = k2_ * dr + 1.5 * k3_*dr2 + 2.0 * k4_ *dr3; |
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} |
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|
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private: |
| 79 |
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}; |
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|
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}//end namespace oopse |
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< |
#endif //TYPES_QUADRATICBENDTYPE_HPP |
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> |
#endif //TYPES_QUADRATICBONDTYPE_HPP |
