stormm::mm::PPPMControls Class Reference

Object to encapsulate electrostatic and Lennard-Jones particle-mesh interaction controls. Like other namelist encapsualtors, this object can take input file data as part of its construction, or by a series of setters. Validation of each piece of data is handled as it appears either in the contructor or via setters. Getter functions dispense the internal information to any application using STORMM libraries. More...

#include <nml_pppm.h>

Public Member Functions
NonbondedTheme	getTheme () const
	Get the non-bonded potential theme.
int	getInterpolationOrder () const
	Get the interpolation order.
double	getEwaldCoefficient () const
	Get the Ewald coefficient.
double	getGaussianWidth () const
	Get the Gaussian particle density spreading sigma.
double	getCutoff () const
	Get the particle-particle interaction cutoff.
double	getDirectSumTolerance () const
	Get the direct sum tolerance.
int	getMeshSubdivisions () const
	Get the number of particle-mesh interaction grid ticks per spatial decomposition cell.
PMIStrategy	getStrategy () const
	Get the strategy for choosing particle-mesh interaction grid parameters. This is not passed along to other objects, and is reported for purposes of interrogating the contents of an object of this class.
VdwSumMethod	getVdwSummation () const
	Get the method for computing van-der Waals interactions between particles.
void	setInterpolationOrder (int order_in)
	Set the interpolation order.
void	setEwaldCoefficient (double ewald_coefficient_in)
	Set the Ewald coefficient.
void	setGaussianWidth (double spread_in)
	Set the Gaussian particle density spreading sigma.
void	setCutoff (double cutoff_in)
	Set the particle-particle interaction cutoff.
void	setDirectSumTolerance (double dsum_tol_in)
	Set the direct sum tolerance.
void	setMeshSubdivisions (int mesh_ticks_in)
	Set the number of particle-interaction grid elements per spatial decomposition cell.
void	applyStrategy ()
	Apply the current strategy, to the extent possible, for filling in missing parameters from the &pppm namelist in the interest of obtaining a particular level of accuracy.
	PPPMControls (ExceptionResponse policy_in=ExceptionResponse::DIE, WrapTextSearch wrap=WrapTextSearch::NO)
	The constructor can prepare an object with default settings or read the corresponding namelist to accept user input.
	PPPMControls (const TextFile &tf, int *start_line, bool *found_nml, ExceptionResponse policy_in=ExceptionResponse::DIE, WrapTextSearch wrap=WrapTextSearch::NO)
	PPPMControls (const PPPMControls &original)=default
	As with other control objects, copy and move constructors, plus copy and move assignment operators, can all take their default forms.
	PPPMControls (PPPMControls &&original)=default
PPPMControls &	operator= (const PPPMControls &original)=default
PPPMControls &	operator= (PPPMControls &&original)=default
void	setTheme (NonbondedTheme theme_in)
	Set the non-bonded potential type.
void	setTheme (const std::string &theme_in)
void	setStrategy (PMIStrategy strat_in)
	Set the strategy for determining various parameters of the particle-mesh interaction grid. Overloading follows from other keywords which control an enumeration setting.
void	setStrategy (const std::string &strat_in)
void	setVdwSummation (const std::string &vdw_method_in)
	Set the strategy for evaluating the tails of van-der Waals (Lennard-Jones) interactions.
void	setVdwSummation (const VdwSumMethod vdw_method_in)

Detailed Description

Object to encapsulate electrostatic and Lennard-Jones particle-mesh interaction controls. Like other namelist encapsualtors, this object can take input file data as part of its construction, or by a series of setters. Validation of each piece of data is handled as it appears either in the contructor or via setters. Getter functions dispense the internal information to any application using STORMM libraries.

Constructor & Destructor Documentation

PPPMControls()

stormm::namelist::PPPMControls::PPPMControls	(	ExceptionResponse	policy_in = ExceptionResponse::DIE,
		WrapTextSearch	wrap = WrapTextSearch::NO )

The constructor can prepare an object with default settings or read the corresponding namelist to accept user input.

Parameters

tf	Input file translated into RAM
start_line	Line of the input file to begin searching for the &solvent namelist
found_nml	Indication that the namelist was found (passed back to calling function)
policy_in	Requested error handling behavior
wrap	Indicate that the search for a &random namelist should carry on from the beginning of an input file if no such namelist is found starting from the original starting point

Member Function Documentation

setEwaldCoefficient()

void stormm::namelist::PPPMControls::setEwaldCoefficient

(

double

ewald_coefficient_in

)

Set the Ewald coefficient.

Parameters

ewald_coefficient_in

The value a in, for example, the expression erf(a * r) / r

setInterpolationOrder()

void stormm::namelist::PPPMControls::setInterpolationOrder

(

int

order_in

)

Set the interpolation order.

Parameters

order_in

The interpoation order to set

setStrategy()

void stormm::namelist::PPPMControls::setStrategy

(

PMIStrategy

strat_in

)

Set the strategy for determining various parameters of the particle-mesh interaction grid. Overloading follows from other keywords which control an enumeration setting.

Parameters

strat_in

Rough description of the accuracy level sought in non-bonded calculations

setTheme()

void stormm::namelist::PPPMControls::setTheme

(

NonbondedTheme

theme_in

)

Set the non-bonded potential type.

Overloaded:

• Set the theme based on an explicit enumeration
• Set the theme based on a human-intepretable, or user-written, keyword string

Parameters

theme_in

The theme to apply

setVdwSummation()

void stormm::namelist::PPPMControls::setVdwSummation

(

const std::string &

vdw_method_in

)

Set the strategy for evaluating the tails of van-der Waals (Lennard-Jones) interactions.

Overloaded:

• Provide a keyword that indicates some value of the enumerator
• Provide a value of the enumerator itself

Parameters

vdw_method_in

The input determining how van-der Waals interactions will vanish

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

• src/Namelists/nml_pppm.h
• src/Namelists/nml_pppm.cpp