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