ATC version 2.0, date: Aug7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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rjones
212
lib/atc/ConcentrationRegulator.h
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212
lib/atc/ConcentrationRegulator.h
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#ifndef CONCENTRATION_REGULATOR_H
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#define CONCENTRATION_REGULATOR_H
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// ATC headers
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#include "AtomicRegulator.h"
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#include "LammpsInterface.h"
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namespace ATC {
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/**
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* @class ConcentrationRegulator
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* @brief Manager class for atom-continuum control of charge and potential
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*/
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class ConcentrationRegulatorMethod;
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class ConcentrationRegulator : public AtomicRegulator {
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public:
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enum ConcentrationRegulatorType {NONE=0,TRANSITION};
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/** parser data */
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struct ConcentrationRegulatorParameters {
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ConcentrationRegulatorParameters():
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method(NONE),
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type(0),
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groupbit(0),
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transitionType(0),
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value(0),
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frequency(0),
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transitionInterval(0),
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maxEnergy(0),
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maxExchanges(0),
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maxAttempts(0) { };
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ConcentrationRegulatorType method;
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int type;
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int groupbit;
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int transitionType;
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double value;
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int frequency;
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int transitionInterval;
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double maxEnergy;
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int maxExchanges;
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int maxAttempts;
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string transitionTag;
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ESET elemset;
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};
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/** constructor */
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ConcentrationRegulator(ATC_Coupling *atc);
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/** destructor */
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~ConcentrationRegulator();
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/** parser/modifier */
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virtual bool modify(int narg, char **arg);
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/** construct methods */
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virtual void construct_methods();
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/** pre time integration */
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virtual void initialize();
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//WIP_JAT need a nicer way to consistently handle sets of regulators, not sure how yet
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// application steps
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/** apply the regulator in the pre-predictor phase */
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virtual void apply_pre_predictor(double dt, int timeStep){};
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/** apply the regulator in the mid-predictor phase */
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virtual void apply_mid_predictor(double dt, int timeStep){};
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/** apply the regulator in the post-predictor phase */
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virtual void apply_post_predictor(double dt, int timeStep){};
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/** apply the regulator in the pre-correction phase */
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virtual void apply_pre_corrector(double dt, int timeStep){};
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/** apply the regulator in the post-correction phase */
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virtual void apply_post_corrector(double dt, int timeStep){};
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/** compute the thermal boundary flux, must be consistent with regulator */
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virtual void compute_boundary_flux(FIELDS & fields){};
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/** add contributions (if any) to the finite element right-hand side */
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virtual void add_to_rhs(FIELDS & rhs){};
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/** prior to exchanges */
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virtual void pre_force();
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/** prior to exchanges */
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virtual void pre_exchange();
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/** ATC output */
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virtual void output(OUTPUT_LIST & outputData) const;
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/** scalar output */
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virtual double compute_vector(int n) const;
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virtual int size_vector(int s) const;
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bool needs_temperature() { return regulators_.size() > 0; }
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protected:
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/** registry charge regulators */
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map<string,ConcentrationRegulatorMethod *> regulators_;
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map<string,ConcentrationRegulatorParameters> parameters_;
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private:
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ConcentrationRegulator(); // DO NOT define this
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};
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/**
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* @class ConcentrationRegulatorMethod
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* @brief Base class for ConcentrationRegulator algorithms
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*/
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class ConcentrationRegulatorMethod : public RegulatorShapeFunction {
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public:
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ConcentrationRegulatorMethod(ConcentrationRegulator *c)
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: RegulatorShapeFunction(c) {};
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~ConcentrationRegulatorMethod() {};
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void initialize(void) {};
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virtual void pre_force() {};
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virtual void pre_exchange() {};
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virtual void set_weights() {};
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virtual double compute_vector(int n) const { return 0;}
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virtual void output(OUTPUT_LIST & outputData){};
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private:
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ConcentrationRegulatorMethod(); // DO NOT define this
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};
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/**
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* @class ConcentrationRegulatorMethodTransition
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* @brief GCMC + thermodynamic integration
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*/
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class ConcentrationRegulatorMethodTransition : public ConcentrationRegulatorMethod {
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public:
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/** constructor */
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ConcentrationRegulatorMethodTransition(
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ConcentrationRegulator *concentrationRegulator,
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ConcentrationRegulator::ConcentrationRegulatorParameters & parameters);
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/** destructor */
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~ConcentrationRegulatorMethodTransition(){
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if (randomNumberGenerator_) delete randomNumberGenerator_;
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}
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/** initialize */
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void initialize(void);
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/** prior to force evaluation */
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virtual void pre_force();
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/** prior to exchanges */
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virtual void pre_exchange();
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/** "thermo" output */
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virtual double compute_vector(int n) const;
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protected:
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/** set transition state: epsilon and charge */
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int mask(int type, int groupbit) {return 0;}
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int count(void) const;
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int excess(void) const;
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double energy(int id) const;
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double energy(double * x) const;
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double insertion_location(DENS_VEC & x) const;
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double deletion_id(ID_PAIR & id) const ;
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double deletion_id_consistent(ID_PAIR & id) const ;
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double deletion_id_free(ID_PAIR & id) const ;
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double insertion_factor(int c) const // a ramp
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{
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if (c < transitionInterval_) return ((double) c)/transitionInterval_;
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else return 1.0;
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}
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void transition();
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bool accept(double energy, double T = 0) const;
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bool delete_atoms(int n);
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bool insert_atoms(int n);
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int pick_element() const;
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void pick_coordinates(const int elem, DENS_VEC & xi, DENS_VEC& x ) const;
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void pick_velocity(DENS_VEC & v, const double T ) const;
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double uniform() const;
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double normal() const;
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/** pointer to conc regulator object for data */
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ConcentrationRegulator * concentrationRegulator_;
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/** interscale manager */
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class InterscaleManager * interscaleManager_;
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/** interscale manager */
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class LammpsInterface * lammpsInterface_;
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/** member data */
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class AtomInElementSet * list_;
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double targetConcentration_;
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double targetCount_;
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ESET elemset_;
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POTENTIAL p_;
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RNG_POINTER randomNumberGenerator_;
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DENS_VEC volumes_;
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double V_;
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double q0_;
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int controlType_;
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int controlIndex_;
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int transitionType_;
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int transitionInterval_;;
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int transitionCounter_;
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int nInTransition_;
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double transitionFactor_;
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DENS_VEC epsilon0_;
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ID_LIST deletionIds_, insertionIds_;
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int controlMask_;
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int frequency_;
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double maxEnergy_;
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int maxExchanges_;
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int maxAttempts_;
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int nexchanges_;
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bool initialized_;
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double sigma_;
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void sync_random_number_generators() const;
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mutable int _rngUniformCounter_; // for parallel consistency
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mutable int _rngNormalCounter_; // for parallel consistency
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private:
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ConcentrationRegulatorMethodTransition(); // DO NOT define this
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};
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};
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#endif
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