SimState stores the state used by a FTS simulation. More...

#include <SimState.h>

Public Member Functions
void	allocate (int nMonomer, IntVec< D > const &dimensions)
	Allocate memory for stored fields.

Public Attributes
DArray< FT >	w
	Chemical potential fields, r-grid format, indexed by monomer.
DArray< FT >	wc
	Chemical potential fields, r-grid format, indexed by eigenvector.
DArray< FT >	cc
	Eigenvector components of c fields on a real space grid.
DArray< FT >	dc
	Functional derivatives of the Hamiltonian on a real space grid.
double	hamiltonian
	Field theoretic Hamiltonian value (total).
double	idealHamiltonian
	Ideal gas contribution to Hamiltonian.
double	fieldHamiltonian
	Quadratic field contribution to Hamiltonian value.
double	perturbationHamiltonian
	Perturbation to Hamiltonian value (if any).
bool	needsCc
	True iff cc fields need to be saved.
bool	needsDc
	True iff dc fields need to be saved.
bool	needsHamiltonian
	True iff Hamiltonian components need to be saved.
bool	hasData
	Does this object currently store data?
bool	isAllocated
	Has memory been allocated for the fields?

Protected Member Functions
	SimState ()
	Constructor.
	~SimState ()=default
	Destructor.

Detailed Description

template<int D, class FT>
struct Pscf::Rp::SimState< D, FT >

SimState stores the state used by a FTS simulation.

This class is used to restore the state of FTS simulation after an attempted MC move or BD step is rejected or fails to converge. It is used in Monte Carlo (MC) simulations to restore the state after a rejected move. It is also used less frequently in Brownian dynamics (BD) simulations to restore the previous state if the compressor algorithm (the search for a partial saddle point) fails to converge after an attempted unconstrained BD step.

Specializations of this class template are used as base classes for two closely analogous class templates, also named SimState, that are defined in Rpc and Rpg namespaces and used in the pscf_rpc and pscf_rpg programs, respectively.

Template parameters:

D : dimension of space
FT : field type, Rpc::RField<D> or Rpg::RField<D>

Definition at line 42 of file fts/simulator/SimState.h.

Constructor & Destructor Documentation

◆ SimState()

template<int D, class FT>

Pscf::Rp::SimState< D, FT >::SimState ( )

protected

Constructor.

Definition at line 21 of file SimState.tpp.

References fieldHamiltonian, hamiltonian, hasData, idealHamiltonian, isAllocated, needsCc, needsDc, needsHamiltonian, w, and wc.

◆ ~SimState()

template<int D, class FT>

Pscf::Rp::SimState< D, FT >::~SimState ( )

protecteddefault

Destructor.

Member Function Documentation

◆ allocate()

template<int D, class FT>

void Pscf::Rp::SimState< D, FT >::allocate	(	int	nMonomer,
		IntVec< D > const &	dimensions )

Allocate memory for stored fields.

Parameters

nMonomer	number of monomer types
dimensions	dimensions of discretization grid

Definition at line 38 of file SimState.tpp.

References cc, dc, isAllocated, needsCc, needsDc, w, and wc.

Member Data Documentation

◆ w

template<int D, class FT>

DArray<FT> Pscf::Rp::SimState< D, FT >::w

Chemical potential fields, r-grid format, indexed by monomer.

Field w[i] is the chemical potential field for monomer type i, for i = 0, ..., nMonomer - 1.

Definition at line 55 of file fts/simulator/SimState.h.

Referenced by allocate(), and SimState().

◆ wc

template<int D, class FT>

DArray<FT> Pscf::Rp::SimState< D, FT >::wc

Chemical potential fields, r-grid format, indexed by eigenvector.

Field wc[i] is a pointwise projection of the w fields onto eigenvector number i of the projected chi matrix. for values i = 0, ..., nMonomer - 1.

Definition at line 64 of file fts/simulator/SimState.h.

Referenced by allocate(), and SimState().

◆ cc

template<int D, class FT>

DArray<FT> Pscf::Rp::SimState< D, FT >::cc

Eigenvector components of c fields on a real space grid.

Field cc[i] is a point-wise projection of the c fields onto eigenvector number i of the projected chi matrix , for values i = 0, ..., nMonomer - 1.

Definition at line 73 of file fts/simulator/SimState.h.

Referenced by allocate().

◆ dc

template<int D, class FT>

DArray<FT> Pscf::Rp::SimState< D, FT >::dc

Functional derivatives of the Hamiltonian on a real space grid.

Field dc[i] is the functional derivative of H[W] with respect to w-field component wc[i], indexed by eigenvector index i.

Definition at line 81 of file fts/simulator/SimState.h.

Referenced by allocate().

◆ hamiltonian

template<int D, class FT>

double Pscf::Rp::SimState< D, FT >::hamiltonian

Field theoretic Hamiltonian value (total).

Definition at line 84 of file fts/simulator/SimState.h.

Referenced by SimState().

◆ idealHamiltonian

template<int D, class FT>

double Pscf::Rp::SimState< D, FT >::idealHamiltonian

Ideal gas contribution to Hamiltonian.

Definition at line 87 of file fts/simulator/SimState.h.

Referenced by SimState().

◆ fieldHamiltonian

template<int D, class FT>

double Pscf::Rp::SimState< D, FT >::fieldHamiltonian

Quadratic field contribution to Hamiltonian value.

Definition at line 90 of file fts/simulator/SimState.h.

Referenced by SimState().

◆ perturbationHamiltonian

template<int D, class FT>

double Pscf::Rp::SimState< D, FT >::perturbationHamiltonian

Perturbation to Hamiltonian value (if any).

Definition at line 93 of file fts/simulator/SimState.h.

◆ needsCc

template<int D, class FT>

bool Pscf::Rp::SimState< D, FT >::needsCc

True iff cc fields need to be saved.

Definition at line 96 of file fts/simulator/SimState.h.

Referenced by allocate(), and SimState().

◆ needsDc

template<int D, class FT>

bool Pscf::Rp::SimState< D, FT >::needsDc

True iff dc fields need to be saved.

Definition at line 99 of file fts/simulator/SimState.h.

Referenced by allocate(), and SimState().

◆ needsHamiltonian

template<int D, class FT>

bool Pscf::Rp::SimState< D, FT >::needsHamiltonian

True iff Hamiltonian components need to be saved.

Definition at line 102 of file fts/simulator/SimState.h.

Referenced by SimState().

◆ hasData

template<int D, class FT>

bool Pscf::Rp::SimState< D, FT >::hasData

Does this object currently store data?

Definition at line 105 of file fts/simulator/SimState.h.

Referenced by SimState().

◆ isAllocated

template<int D, class FT>

bool Pscf::Rp::SimState< D, FT >::isAllocated

Has memory been allocated for the fields?

Definition at line 108 of file fts/simulator/SimState.h.

Referenced by allocate(), and SimState().

The documentation for this struct was generated from the following files:

Public Member Functions

Public Attributes

Protected Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ SimState()

◆ ~SimState()

Member Function Documentation

◆ allocate()

Member Data Documentation

◆ w

◆ wc

◆ cc

◆ dc

◆ hamiltonian

◆ idealHamiltonian

◆ fieldHamiltonian

◆ perturbationHamiltonian

◆ needsCc

◆ needsDc

◆ needsHamiltonian

◆ hasData

◆ isAllocated