stormm::mm::PrecisionControls Class Reference

Object to encapsulate energy precision control information. 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_precision.h>

Public Member Functions
int	getGlobalPosScalingBits () const
	Get the global position fixed-precision bits.
int	getLocalPosScalingBits () const
	Get the local position fixed-precision bits.
int	getVelocityScalingBits () const
	Get the velocity fixed-precision bits.
int	getForceScalingBits () const
	Get the force accumulation fixed-precision bits.
int	getEnergyScalingBits () const
	Get the energy accumulation fixed-precision bits.
int	getChargeMeshScalingBits () const
	Get the PME charge accumulation fixed-precision bits.
double	getBondConstraintTolerance () const
	Get the SHAKE / RATTLE convergence tolerance.
PrecisionModel	getValenceMethod () const
	Get the precision level for valence computations.
PrecisionModel	getNonbondedMethod () const
	Get the precision level for short-ranged, non-bonded computations.
PrecisionModel	getParticleMeshEwaldMethod () const
	Get the precision level for Particle-Mesh Ewald computations.
const NamelistEmulator &	getTranscript () const
	Get the original namelist emulator object as a transcript of the user input.
void	setGlobalPosScalingBits (int bitval)
	Set the global position fixed-precision bits.
void	setLocalPosScalingBits (int bitval)
	Set the local position fixed-precision bits.
void	setVelocityScalingBits (int bitval)
	Set the fixed-precision velocity scaling bits.
void	setForceScalingBits (int bitval)
	Set the fixed-precision force accumulation bits.
void	setEnergyScalingBits (int bitval)
	Set the fixed-precision energy accumulation bits.
void	setChargeMeshScalingBits (int bitval)
	Set the fixed-precision charge mesh accumulation bits.
void	setBondConstraintTolerance (double tol)
	Set the bond constraint convergence tolerance.
void	setValenceMethod (PrecisionModel pmodel)
	Set the precision model to use in valence term computations.
void	setNonbondedMethod (PrecisionModel pmodel)
	Set the precision model to use in non-bonded short-ranged pair computations.
void	setParticleMeshEwaldMethod (PrecisionModel pmodel)
	Set the precision model to use in Particle Mesh Ewald (charge density accumulation, Fast Fourier Transforms, convolution, and force interpolation) computations.
	PrecisionControls (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.
	PrecisionControls (const TextFile &tf, int *start_line, bool *found_nml, ExceptionResponse policy_in=ExceptionResponse::DIE, WrapTextSearch wrap=WrapTextSearch::NO)
	PrecisionControls (const PrecisionControls &original)=default
	As with other control objects, copy and move constructors, plus copy and move assignment operators, can all take their default forms.
	PrecisionControls (PrecisionControls &&original)=default
PrecisionControls &	operator= (const PrecisionControls &original)=default
PrecisionControls &	operator= (PrecisionControls &&original)=default

Detailed Description

Object to encapsulate energy precision control information. 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

PrecisionControls()

stormm::namelist::PrecisionControls::PrecisionControls	(	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 of whether the namelist was found in the input file
policy_in	Requested error handling behavior
wrap	Indicate that the search for a &conformer 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

setBondConstraintTolerance()

void stormm::namelist::PrecisionControls::setBondConstraintTolerance

(

double

tol

)

Set the bond constraint convergence tolerance.

param tol The tolerance to which SHAKE- or RATTLE-constrained bonds must agree with their equilibrium lengths

setChargeMeshScalingBits()

void stormm::namelist::PrecisionControls::setChargeMeshScalingBits

(

int

bitval

)

Set the fixed-precision charge mesh accumulation bits.

Parameters

bitval

The number of bits after the decimal (will be checked for validity in light of hard-coded limits and charge mesh filling methods)

setEnergyScalingBits()

void stormm::namelist::PrecisionControls::setEnergyScalingBits

(

int

bitval

)

Set the fixed-precision energy accumulation bits.

Parameters

bitval

The number of bits after the decimal (will be checked for validity in light of hard-coded limits)

setForceScalingBits()

void stormm::namelist::PrecisionControls::setForceScalingBits

(

int

bitval

)

Set the fixed-precision force accumulation bits.

Parameters

bitval

The number of bits after the decimal (will be checked for validity in light of hard-coded limits)

setGlobalPosScalingBits()

void stormm::namelist::PrecisionControls::setGlobalPosScalingBits

(

int

bitval

)

Set the global position fixed-precision bits.

Parameters

bitval

The number of bits after the decimal (will be checked for validity in light of hard-coded limits)

setLocalPosScalingBits()

void stormm::namelist::PrecisionControls::setLocalPosScalingBits

(

int

bitval

)

Set the local position fixed-precision bits.

Parameters

bitval

The number of bits after the decimal (will be checked for validity in light of hard-coded limits)

setNonbondedMethod()

void stormm::namelist::PrecisionControls::setNonbondedMethod

(

PrecisionModel

pmodel

)

Set the precision model to use in non-bonded short-ranged pair computations.

param pmodel The requested precision model

setParticleMeshEwaldMethod()

void stormm::namelist::PrecisionControls::setParticleMeshEwaldMethod

(

PrecisionModel

pmodel

)

Set the precision model to use in Particle Mesh Ewald (charge density accumulation, Fast Fourier Transforms, convolution, and force interpolation) computations.

param pmodel The requested precision model

setValenceMethod()

void stormm::namelist::PrecisionControls::setValenceMethod

(

PrecisionModel

pmodel

)

Set the precision model to use in valence term computations.

param pmodel The requested precision model

setVelocityScalingBits()

void stormm::namelist::PrecisionControls::setVelocityScalingBits

(

int

bitval

)

Set the fixed-precision velocity scaling bits.

Parameters

bitval

The number of bits after the decimal (will be checked for validity in light of hard-coded limits)

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

• src/Namelists/nml_precision.h
• src/Namelists/nml_precision.cpp