RigidBodyMinimization

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KEYWORD

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AUTHORS

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CHANGES LOG

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GOALS

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USAGE

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RigidBodyMinimization(const BindingEnergyCalculator& bindEnergyCalculator,const RigidTrans3 startTrans3, const DistanceConstraints& distConst, int seed ) ;

    RigidBodyMinimization(const BindingEnergyCalculator& bindEnergyCalculator,const RigidTrans3 startTrans3, const DistanceConstraints& distConst, int seed = -1111111) ;

Function is currently defined inline.

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const Vector3& getLigandInterfaceCenterOfMass() const ;

    const Vector3& getLigandInterfaceCenterOfMass() const
                                                                                    
;

Function is currently defined inline.

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const Vector3& getReceptorInterfaceCenterOfMass() const ;

    const Vector3& getReceptorInterfaceCenterOfMass() const
                                                                                      
;

Function is currently defined inline.

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int docking_monte_carlo_minimize( int cycles, float trans_magnitude, float rot_magnitude, float minimization_threshold, float func_tol );

    int docking_monte_carlo_minimize( int cycles, // number of monte carlo minimizations
                                      float trans_magnitude, // size of translation moves
                                      float rot_magnitude, // size of rotation moves
                                      float minimization_threshold, // energy difference (score - best_score) needed for minimization
                                      float func_tol // tolerance on the minimization function
                                    );

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const RigidTrans3& getCurrentRigidTrans3() const ;

    const RigidTrans3& getCurrentRigidTrans3() const
                                   
;

Function is currently defined inline.

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const RigidTrans3& getBestRigidTrans3() const ;

    const RigidTrans3& getBestRigidTrans3() const
                                       
;

Function is currently defined inline.

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float getBestScore() const ;

    float getBestScore() const
                                     
;

Function is currently defined inline.

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float gaussian();

    float gaussian();

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float ran3();

    float ran3();

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All Members

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