forked from lijiext/lammps
383 lines
11 KiB
C++
383 lines
11 KiB
C++
#ifndef TIME_INTEGRATOR_H
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#define TIME_INTEGRATOR_H
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#include "MatrixLibrary.h"
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#include "TimeFilter.h"
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#include "ATC_TypeDefs.h"
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namespace ATC {
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// forward declarations
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class ATC_Method;
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class ATC_Coupling;
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class TimeIntegrationMethod;
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/**
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* @class AtomTimeIntegrator
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* @brief Base class for various time integrators for atomic quantities (replacing other lammps fixes)
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*/
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class AtomTimeIntegrator {
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public:
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// constructor
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AtomTimeIntegrator(){};
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// destructor
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virtual ~AtomTimeIntegrator(){};
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/** create and get necessary transfer operators */
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virtual void construct_transfers(){};
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/** Predictor phase, Verlet first step for velocity */
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virtual void init_integrate_velocity(double /* dt */){};
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/** Predictor phase, Verlet first step for position */
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virtual void init_integrate_position(double /* dt */){};
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/** Corrector phase, Verlet second step for velocity */
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virtual void final_integrate(double /* dt */){};
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};
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/**
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* @class AtomTimeIntegratorType
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* @brief class for applying velocity-verlet based on atom type
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*/
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class AtomTimeIntegratorType : public AtomTimeIntegrator {
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public:
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// constructor
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AtomTimeIntegratorType(ATC_Method * atc, AtomType atomType);
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// destructor
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virtual ~AtomTimeIntegratorType(){};
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/** create and get necessary transfer operators */
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virtual void construct_transfers();
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/** Predictor phase, Verlet first step for velocity */
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virtual void init_integrate_velocity(double dt);
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/** Predictor phase, Verlet first step for position */
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virtual void init_integrate_position(double dt);
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/** Corrector phase, Verlet second step for velocity */
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virtual void final_integrate(double dt);
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protected:
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/** pointer to atc object */
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ATC_Method * atc_;
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/** atom type this is applied to */
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AtomType atomType_;
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/** atomic masses */
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DENS_MAN * mass_;
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/** atomic positions */
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DENS_MAN * position_;
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/** atomic velocities */
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DENS_MAN * velocity_;
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/** atomic forces */
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DENS_MAN * force_;
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// workspace
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DENS_MAT _deltaQuantity_;
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private:
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// DO NOT define this
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AtomTimeIntegratorType();
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};
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/**
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* @class TimeIntegrator
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* @brief Base class for various time integrators for FE quantities
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*/
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class TimeIntegrator {
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public:
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/** types of time integration */
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enum TimeIntegrationType {
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NONE=0,
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STEADY,
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VERLET,
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GEAR,
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FRACTIONAL_STEP,
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EXPLICIT,
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IMPLICIT,
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CRANK_NICOLSON,
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DIRECT
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};
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// constructor
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TimeIntegrator(ATC_Coupling * atc,
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TimeIntegrationType timeIntegrationType = STEADY);
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// destructor
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virtual ~TimeIntegrator();
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/** parser/modifier */
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virtual bool modify(int /* narg */, char ** /* arg */){return false;};
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/** create objects to implement requested numerical method */
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virtual void construct_methods() = 0;
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/** create and get necessary transfer operators */
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virtual void construct_transfers();
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/** pre time integration initialization of data */
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virtual void initialize();
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/** flag if reset is needed */
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bool need_reset() const {return needReset_;};
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// time step methods, corresponding to ATC_Coupling
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/** first part of pre_initial_integrate */
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virtual void pre_initial_integrate1(double dt);
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/** second part of pre_initial_integrate */
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virtual void pre_initial_integrate2(double dt);
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/** first part of post_initial_integrate */
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virtual void post_initial_integrate1(double dt);
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/** second part of post_initial_integrate */
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virtual void post_initial_integrate2(double dt);
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/** first part of pre_final_integrate */
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virtual void pre_final_integrate1(double dt);
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/** second part of pre_final_integrate */
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virtual void pre_final_integrate2(double dt);
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/** first part of post_final_integrate */
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virtual void post_final_integrate1(double dt);
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/** second part of post_final_integrate */
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virtual void post_final_integrate2(double dt);
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/** third part of post_final_integrate */
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virtual void post_final_integrate3(double dt);
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/** checks to see if first RHS computation is needed */
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virtual bool has_final_predictor();
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/** checks to see if second RHS computation is needed */
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virtual bool has_final_corrector();
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/** adds any contributions from time integrator to RHS */
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virtual void add_to_rhs();
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/** post processing step prior to output */
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virtual void post_process();
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/** add output data */
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virtual void output(OUTPUT_LIST & outputData);
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/** pack persistent fields */
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virtual void pack_fields(RESTART_LIST & data);
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/** finalize any data */
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virtual void finish();
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// Member data access
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/** access to time integration type */
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TimeIntegrationType time_integration_type() const
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{ return timeIntegrationType_; };
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/** access to ATC Transfer object */
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ATC_Coupling * atc() {return atc_;};
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/** access to time filter object */
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TimeFilter * time_filter() {return timeFilter_;};
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/** access to time filter manager object */
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TimeFilterManager * time_filter_manager() {return timeFilterManager_;};
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/** force the integrator to be reset */
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void force_reset() {needReset_ = true;};
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/** force the integrator not to be reset */
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void force_no_reset() {needReset_ = false;};
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protected:
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/** pointer to time integrator method */
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TimeIntegrationMethod * timeIntegrationMethod_;
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/** pointer to access ATC methods */
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ATC_Coupling * atc_;
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/** time filter for specific updates */
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TimeFilter * timeFilter_;
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/** time filter manager for getting time filtering info */
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TimeFilterManager * timeFilterManager_;
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/** type of integration scheme being used */
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TimeIntegrationType timeIntegrationType_;
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/** flat to reset data */
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bool needReset_;
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private:
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// DO NOT define this
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TimeIntegrator();
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};
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/**
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* @class TimeIntegrationMethod
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* @brief Base class for time integration methods which update FE quantities
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*/
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class TimeIntegrationMethod {
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public:
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// constructor
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TimeIntegrationMethod(TimeIntegrator * timeIntegrator);
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// destructor
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virtual ~TimeIntegrationMethod(){};
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/** create and get necessary transfer operators */
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virtual void construct_transfers(){};
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/** pre time integration */
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virtual void initialize(){};
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// time step methods, corresponding to ATC_Coupling and TimeIntegrator
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/** first part of pre_initial_integrate */
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virtual void pre_initial_integrate1(double /* dt */){};
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/** second part of pre_initial_integrate */
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virtual void pre_initial_integrate2(double /* dt */){};
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/** first part of post_initial_integrate */
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virtual void post_initial_integrate1(double /* dt */){};
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/** second part of post_initial_integrate */
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virtual void post_initial_integrate2(double /* dt */){};
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/** first part of pre_final_integrate */
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virtual void pre_final_integrate1(double /* dt */){};
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/** second part of pre_final_integrate */
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virtual void pre_final_integrate2(double /* dt */){};
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/** first part of post_final_integrate */
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virtual void post_final_integrate1(double /* dt */){};
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/** second part of post_final_integrate */
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virtual void post_final_integrate2(double /* dt */){};
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/** third part of post_final_integrate */
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virtual void post_final_integrate3(double /* dt */){};
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/** checks to see if first RHS computation is needed */
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virtual bool has_final_predictor() {return false;};
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/** checks to see if second RHS computation is needed */
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virtual bool has_final_corrector() {return false;};
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/** adds any contributions from time integrator to RHS */
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virtual void add_to_rhs() {};
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/** post processing step */
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virtual void post_process(){};
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/** add output data */
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virtual void output(OUTPUT_LIST & /* outputData */){};
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/** pack persistent fields */
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virtual void pack_fields(RESTART_LIST & /* data */){};
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/** finalize any states */
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virtual void finish(){};
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protected:
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/** owning time integrator */
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TimeIntegrator * timeIntegrator_;
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/** associated ATC transfer object */
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ATC_Coupling * atc_;
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private:
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// DO NOT define this
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TimeIntegrationMethod();
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};
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//--------------------------------------------------------
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//--------------------------------------------------------
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// time integration functions not associated
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// with any particular class
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//--------------------------------------------------------
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//--------------------------------------------------------
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inline void gear1_4_predict(MATRIX & f,
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MATRIX & dot_f,
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MATRIX & ddot_f,
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const MATRIX & dddot_f,
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double dt)
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// 4th order Gear integrator for 1rst order ODE predictor step
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{
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f = f + dot_f*dt + ddot_f*(1./2.*dt*dt) + dddot_f*(1./6.*dt*dt*dt);
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dot_f = dot_f + ddot_f*dt+dddot_f*(1./2.*dt*dt);
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ddot_f = ddot_f + dddot_f*dt;
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};
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inline void gear1_3_predict(MATRIX & f,
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MATRIX & dot_f,
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const MATRIX & ddot_f,
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double dt)
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// 3rd order Gear integrator for 1rst order ODE predictor step
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{
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f = f + dot_f*dt + ddot_f*(1./2.*dt*dt);
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dot_f = dot_f + ddot_f*dt;
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};
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inline void gear1_4_correct(MATRIX & f,
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MATRIX & dot_f,
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MATRIX & ddot_f,
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MATRIX & dddot_f,
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const MATRIX & R_f,
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double dt)
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// 4th order Gear integrator for 1rst order ODE corrector step
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{
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f = f + (3./8.)*R_f;
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dot_f = dot_f + (1./dt)*R_f;
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ddot_f = ddot_f + (3./2./dt/dt)*R_f;
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dddot_f = dddot_f + (1./dt/dt/dt)*R_f;
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};
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inline void gear1_3_correct(MATRIX & f,
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MATRIX & dot_f,
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MATRIX & ddot_f,
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const MATRIX & R_f,
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double dt)
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// 3rd order Gear integrator for 1rst order ODE corrector step
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{
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f = f + (5./12.)*R_f;
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dot_f = dot_f + (1./dt)*R_f;
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ddot_f = ddot_f + (1./dt/dt)*R_f;
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};
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inline void explicit_1(MATRIX & f,
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const MATRIX & dot_f,
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double dt)
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// 1rst order explict ODE update
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{
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f = f + dt*dot_f;
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};
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inline void explicit_2(MATRIX & f,
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const MATRIX & dot_f,
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const MATRIX & ddot_f,
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double dt)
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// 2nd order explict ODE update
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{
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f = f + dt*dot_f + .5*dt*dt*ddot_f;
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};
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};
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#endif
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