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#include "Thermo.hpp" |
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#include "ReadWrite.hpp" |
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#include "ZConsWriter.hpp" |
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#include "Restraints.hpp" |
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|
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using namespace std; |
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const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K |
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ForceSubtractionPolicy* forcePolicy; //force subtraction policy |
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friend class ForceSubtractionPolicy; |
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|
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}; |
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|
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/* |
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template<typename T> class SingleZConstrain : public T{ |
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|
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}; |
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*/ |
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|
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template<typename T> class NonEquMD : public T { |
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public: |
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|
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|
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|
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}; |
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|
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|
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// |
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template<typename T> class SingleZConstraint : public T{ |
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public: |
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SingleZConstraint(SimInfo *theInfo, ForceFields* the_ff); |
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~SingleZConstraint(); |
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|
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bool stopIntegrator(); |
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|
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protected: |
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|
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}; |
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|
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//Steered Molecular Dynamics, curret implement only support one steered molecule |
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template<typename T> class SMD : public T{ |
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public: |
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SMD( SimInfo *theInfo, ForceFields* the_ff); |
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~SMD(); |
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|
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virtual void integrate(); |
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virtual void calcForce( int calcPot, int calcStress ); |
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bool stopIntegrator(); |
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private: |
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|
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}; |
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|
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//By using state pattern, Coordinate Drive is responsible for switching back and forth between |
533 |
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//Driven Molecular Dynamics and ZConstraint Method. |
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template<typename T> class CoordinateDriver : public T { |
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public: |
536 |
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typedef T ParentIntegrator; |
537 |
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|
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CoordinateDriver(SimInfo*, ForceFields*, BaseIntegrator*, BaseIntegrator*); |
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~CoordinateDriver(); |
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|
541 |
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virtual void integrate(); |
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|
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private: |
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BaseIntegrator* zconsIntegrator; |
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BaseIntegrator* drivenIntegrator; |
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|
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}; |
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|
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#endif |