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gezelter |
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#ifndef TYPES_HARMONICBONDTYPE_HPP |
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#define TYPES_HARMONICBONDTYPE_HPP |
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#include "types/BondType.hpp" |
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namespace oopse { |
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/** |
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* @class HarmonicBondType |
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* |
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* HarmonicBondType is the basic OOPSE bond type. |
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tim |
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* Formula is V = 0.5* k(r -r0)^2 |
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gezelter |
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*/ |
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class HarmonicBondType : public BondType { |
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public: |
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HarmonicBondType(double myR0, double myK) : BondType(myR0) { |
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k = myK; |
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} |
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void setForceConstant(double myK) {k = myK; } |
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double getForceConstant() {return k;} |
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tim |
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virtual void calcForce(double r, double& V, double& dVdr) { |
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gezelter |
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double dr; |
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dr = r - r0; |
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V = 0.5 * k * dr * dr; |
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dVdr = k * dr; |
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} |
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private: |
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double k; |
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}; |
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} |
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#endif |