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#ifndef _ABSTRACT_CLASSES_H_ |
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#define _ABSTRACT_CLASSES_H_ |
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|
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#include "Atom.hpp" |
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#ifdef IS_MPI |
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|
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#include "mpi.h" |
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#endif |
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class Constraint{ |
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|
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public: |
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Constraint(){} |
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~Constraint(){} |
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|
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int get_a() {return a;} |
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void set_a(int index) {a = index;} |
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int get_b() {return b;} |
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void set_b(int index) {b = index;} |
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double get_dsqr() {return dsqr;} |
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void set_dsqr(double ds) {dsqr = ds;} |
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|
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private: |
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int a; /* index of constrained atom a */ |
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int b; /* index of constrained atom b */ |
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double dsqr; /* the square of the constraint distance */ |
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}; |
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|
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class SRI{ |
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|
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public: |
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SRI(){ c_potential_E = 0.0; } |
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virtual ~SRI() {} |
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|
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virtual void calc_forces() = 0; |
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|
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double get_potential(){ return c_potential_E; } |
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virtual int is_constrained() = 0; |
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virtual Constraint *get_constraint() = 0; |
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virtual void constrain(double bond_distance) = 0; |
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|
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virtual void printMe( void ) = 0; |
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|
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protected: |
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double c_potential_E; |
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}; |
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|
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|
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class Integrator{ |
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|
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public: |
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Integrator(){} |
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virtual ~Integrator(){} |
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|
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virtual void integrate( void ) = 0; |
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}; |
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|
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|
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#endif |
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#ifndef _ABSTRACT_CLASSES_H_ |
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#define _ABSTRACT_CLASSES_H_ |
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|
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#include <string> |
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#include "Atom.hpp" |
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#ifdef IS_MPI |
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|
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#include "mpi.h" |
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#endif |
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|
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using namespace std; |
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|
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class Constraint{ |
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public: |
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Constraint(){ |
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} |
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~Constraint(){ |
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} |
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|
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int get_a(){ |
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return a; |
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} |
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void set_a(int index){ |
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a = index; |
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} |
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int get_b(){ |
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return b; |
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} |
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void set_b(int index){ |
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b = index; |
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} |
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double get_dsqr(){ |
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return dsqr; |
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} |
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void set_dsqr(double ds){ |
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dsqr = ds; |
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} |
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|
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private: |
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int a; /* index of constrained atom a */ |
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int b; /* index of constrained atom b */ |
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double dsqr; /* the square of the constraint distance */ |
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}; |
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|
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class SRI{ |
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public: |
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SRI(){ |
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c_potential_E = 0.0; |
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} |
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virtual ~SRI(){ |
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} |
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|
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virtual void calc_forces() = 0; |
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|
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double get_potential(){ |
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return c_potential_E; |
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} |
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virtual int is_constrained() = 0; |
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virtual Constraint* get_constraint() = 0; |
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virtual void constrain(double bond_distance) = 0; |
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|
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virtual void printMe(void) = 0; |
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|
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protected: |
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double c_potential_E; |
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}; |
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|
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|
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class BaseIntegrator{ |
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public: |
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BaseIntegrator(){ |
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} |
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virtual ~BaseIntegrator(){ |
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} |
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|
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virtual void integrate(void) = 0; |
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virtual double getConservedQuantity(void) = 0; |
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virtual string getAdditionalParameters(void) = 0; |
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}; |
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#endif |
