stormm::energy::RestraintApparatus Class Reference

A collection of all restraints pertaining to a specific topology for the purposes of one simulation, energy minimization, or even a single molecular mechanics calculation. More...

#include <restraint_apparatus.h>

Public Member Functions
	RestraintApparatus (const RestraintApparatus &original)
	The copy constructor works like any other object containing POINTER-kind Hybrids.
	RestraintApparatus (RestraintApparatus &&original)
	The move constructor also works like other objects containing POINTER-kind Hybrids.
RestraintApparatus &	operator= (const RestraintApparatus &other)
	Copy assignment operator.
RestraintApparatus &	operator= (RestraintApparatus &&other)
	Move assignment operator.
int	getTotalRestraintCount () const
	Get the total number of restraints in this apparatus.
int	getPositionalRestraintCount () const
	Get the number of positional restraints.
int	getDistanceRestraintCount () const
	Get the number of distance restraints.
int	getAngleRestraintCount () const
	Get the number of angle restraints.
int	getDihedralRestraintCount () const
	Get the number of dihedral restraints.
bool	getTimeDependence () const
	Get an indication of whether this apparatus uses time-dependent restraints.
const AtomGraph *	getTopologyPointer () const
	Get a pointer to the topology that this restraint collection supplements.
RestraintKit< double, double2, double4 >	dpData (HybridTargetLevel tier=HybridTargetLevel::HOST) const
	Get a double-precision abstract of this apparatus.
RestraintKit< float, float2, float4 >	spData (HybridTargetLevel tier=HybridTargetLevel::HOST) const
	Get a single-precision abstract of this apparatus.
const int *	getApplicationStepPointer (int order, RestraintStage stage, HybridTargetLevel tier=HybridTargetLevel::HOST) const
	Get an integer pointer into one of the restraint initial or final application step parameter arrays, specified by the order of the restraint.
const double2 *	getHarmonicStiffnessPointer (int order, RestraintStage stage, HybridTargetLevel tier=HybridTargetLevel::HOST) const
	Get a double-precision pointer into one of the restraint k(2,3) parameter arrays, specified by the order of the restraint and the initial or final condition.
const double4 *	getDisplacementPointer (int order, RestraintStage stage, HybridTargetLevel tier=HybridTargetLevel::HOST) const
	Get a double-precision pointer into one of the displacement r(1,2,3,4) parameter arrays, specified by the order of the restraint and the initial or final condition.
std::vector< BoundedRestraint >	getRestraintList () const
	Produce a vector of all the restraints in this apparatus, essentially the inverse of the constructor.
const RestraintApparatus *	getSelfPointer () const
	Get a const pointer to the object itself, in case the object has been passed by const reference.
	RestraintApparatus (const AtomGraph *ag_in=nullptr)
	The constructor takes a vector of individual restraints.
	RestraintApparatus (const std::vector< BoundedRestraint > &rbasis, const AtomGraph *ag_in=nullptr)
void	addRestraints (const std::vector< BoundedRestraint > &new_rest)
	Add restraints to the apparatus.
void	addRestraint (const BoundedRestraint &new_rest)

Detailed Description

A collection of all restraints pertaining to a specific topology for the purposes of one simulation, energy minimization, or even a single molecular mechanics calculation.

Constructor & Destructor Documentation

RestraintApparatus() [1/3]

stormm::restraints::RestraintApparatus::RestraintApparatus

(

const AtomGraph *

ag_in = nullptr

)

The constructor takes a vector of individual restraints.

Overloaded:

• Take a pointer to a topology only (this will create a permanently empty object if the pointer is nullptr)
• Take an array of restraints and a pointer to a topology

Parameters

rbasis	A list of restraint objects with which to build the apparatus
ag_in	Pointer to the topology for which this apparatus is built (if rbasis is of nonzero length, the topology pointer from the first restraint will be preferred, otherwise this must be supplied in order to initialize the const member variable ag_pointer)

RestraintApparatus() [2/3]

stormm::restraints::RestraintApparatus::RestraintApparatus

(

const RestraintApparatus &

original

)

The copy constructor works like any other object containing POINTER-kind Hybrids.

Parameters

original

The object to copy

RestraintApparatus() [3/3]

stormm::restraints::RestraintApparatus::RestraintApparatus

(

RestraintApparatus &&

original

)

The move constructor also works like other objects containing POINTER-kind Hybrids.

Parameters

original

The object to move

Member Function Documentation

addRestraints()

void stormm::restraints::RestraintApparatus::addRestraints

(

const std::vector< BoundedRestraint > &

new_rest

)

Add restraints to the apparatus.

Overloaded:

• Add a vector of new restraints
• Add a solitary new restraint

Parameters

new_rest

One or more new restraints

dpData()

RestraintKit< double, double2, double4 > stormm::restraints::RestraintApparatus::dpData

(

HybridTargetLevel

tier = HybridTargetLevel::HOST

)

const

Get a double-precision abstract of this apparatus.

Parameters

tier	The level at which to obtain pointers

operator=() [1/2]

RestraintApparatus & stormm::restraints::RestraintApparatus::operator=

(

const RestraintApparatus &

other

)

Copy assignment operator.

Parameters

other

The object to move

operator=() [2/2]

RestraintApparatus & stormm::restraints::RestraintApparatus::operator=

(

RestraintApparatus &&

other

)

Move assignment operator.

Parameters

other

The object to move

spData()

RestraintKit< float, float2, float4 > stormm::restraints::RestraintApparatus::spData

(

HybridTargetLevel

tier = HybridTargetLevel::HOST

)

const

Get a single-precision abstract of this apparatus.

Parameters

tier	The level at which to obtain pointers

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

• src/Restraints/restraint_apparatus.h
• src/Restraints/restraint_apparatus.cpp