PSCF: Pscf::Rpc::SimState< D > Struct Template Reference

PSCF v1.2

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

#include <SimState.h>

Public Member Functions
	SimState ()
	Constructor.

	~SimState ()
	Destructor.

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

Public Attributes
DArray< RField< D > >	w
	Chemical potential fields, r-grid format, indexed by monomer.

DArray< RField< D > >	wc
	Chemical potential fields, r-grid format, indexed by eigenvector.

DArray< RField< D > >	cc
	Eigenvector components of c fields on a real space grid.

DArray< RField< D > >	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?

Detailed Description

template<int D>
struct Pscf::Rpc::SimState< D >

SimState stores the state used by an FTS simulation.

This class is used to restore the state of FTS simulation after an attempted move or step that 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 after the compressor algorithm (the search for a partial saddle point) fails to converge after an attempted unconstrained BD step.

Definition at line 35 of file rpc/fts/simulator/SimState.h.

Constructor & Destructor Documentation

◆ SimState()

template<int D>

Pscf::Rpc::SimState< D >::SimState ( )

Constructor.

Definition at line 23 of file rpc/fts/simulator/SimState.tpp.

◆ ~SimState()

template<int D>

Pscf::Rpc::SimState< D >::~SimState ( )

Destructor.

Definition at line 40 of file rpc/fts/simulator/SimState.tpp.

Member Function Documentation

◆ allocate()

template<int D>

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

Allocate memory for fields.

Parameters

nMonomer	number of monomer types
dimensions	dimensions of discretization grid

Definition at line 47 of file rpc/fts/simulator/SimState.tpp.

Member Data Documentation

◆ w

template<int D>

DArray< RField<D> > Pscf::Rpc::SimState< D >::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 68 of file rpc/fts/simulator/SimState.h.

◆ wc

template<int D>

DArray< RField<D> > Pscf::Rpc::SimState< D >::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 77 of file rpc/fts/simulator/SimState.h.

◆ cc

template<int D>

DArray< RField<D> > Pscf::Rpc::SimState< D >::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 86 of file rpc/fts/simulator/SimState.h.

◆ dc

template<int D>

DArray< RField<D> > Pscf::Rpc::SimState< D >::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 94 of file rpc/fts/simulator/SimState.h.

◆ hamiltonian

template<int D>

double Pscf::Rpc::SimState< D >::hamiltonian

Field theoretic Hamiltonian value (total).

Definition at line 97 of file rpc/fts/simulator/SimState.h.

◆ idealHamiltonian

template<int D>

double Pscf::Rpc::SimState< D >::idealHamiltonian

Ideal gas contribution to Hamiltonian.

Definition at line 100 of file rpc/fts/simulator/SimState.h.

◆ fieldHamiltonian

template<int D>

double Pscf::Rpc::SimState< D >::fieldHamiltonian

Quadratic field contribution to Hamiltonian value.

Definition at line 103 of file rpc/fts/simulator/SimState.h.

◆ perturbationHamiltonian

template<int D>

double Pscf::Rpc::SimState< D >::perturbationHamiltonian

Perturbation to Hamiltonian value (if any).

Definition at line 106 of file rpc/fts/simulator/SimState.h.

◆ needsCc

template<int D>

bool Pscf::Rpc::SimState< D >::needsCc

True iff cc fields need to be saved.

Definition at line 109 of file rpc/fts/simulator/SimState.h.

◆ needsDc

template<int D>

bool Pscf::Rpc::SimState< D >::needsDc

True iff dc fields need to be saved.

Definition at line 112 of file rpc/fts/simulator/SimState.h.

◆ needsHamiltonian

template<int D>

bool Pscf::Rpc::SimState< D >::needsHamiltonian

True iff Hamiltonian components need to be saved.

Definition at line 115 of file rpc/fts/simulator/SimState.h.

◆ hasData

template<int D>

bool Pscf::Rpc::SimState< D >::hasData

Does this object currently store data?

Definition at line 118 of file rpc/fts/simulator/SimState.h.

◆ isAllocated

template<int D>

bool Pscf::Rpc::SimState< D >::isAllocated

Has memory been allocated for the fields?

Definition at line 121 of file rpc/fts/simulator/SimState.h.

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