stormm::mm::ImplicitSolventWorkspace Class Reference

A small collection of arrays to manage temporary accumulators for computing Born radii and their derivatives. More...

#include <implicit_solvent_workspace.h>

Public Member Functions
int	getFixedPrecisionBits () const
	Get the precision in which Born radii and sums of the per-atom energy derivatives are stored.
CoordinateCycle	getCyclePosition () const
	Get the object's current coordinate cycle position.
void	updateCyclePosition ()
	Increment the object's cycle counter.
void	initialize (HybridTargetLevel tier=HybridTargetLevel::HOST, CoordinateCycle orientation=CoordinateCycle::WHITE, const GpuDetails &gpu=null_gpu)
	Set the Generalized Born radii and radii derivative accumulators to zero.
	ImplicitSolventWorkspace (const Hybrid< int > &atom_starts, const Hybrid< int > &atom_counts, int bit_count)
	The object contains arrays to store Born radii and derivatives to very high precision.
	ImplicitSolventWorkspace (const Hybrid< int > &atom_starts, const Hybrid< int > &atom_counts, PrecisionModel prec)
	ImplicitSolventWorkspace (const ImplicitSolventWorkspace &original)
	Copy and move constructors, as well as the respective assignment operators, take the usual form for an object with POINTER-kind Hybrids that require repair.
	ImplicitSolventWorkspace (ImplicitSolventWorkspace &&original)
ImplicitSolventWorkspace &	operator= (const ImplicitSolventWorkspace &other)
ImplicitSolventWorkspace &	operator= (ImplicitSolventWorkspace &&other)
ISWorkspaceKit< double >	dpData (CoordinateCycle orientation, HybridTargetLevel tier=HybridTargetLevel::HOST)
	Get the double-precision abstract, containing pointers to data on the host or device.
ISWorkspaceKit< double >	dpData (HybridTargetLevel tier=HybridTargetLevel::HOST)
ISWorkspaceKit< float >	spData (CoordinateCycle orientation, HybridTargetLevel tier=HybridTargetLevel::HOST)
	Get the single-precision abstract, containing pointers to data on the host or device. Overloading and descriptions of input parameters follow from dpData(), above.
ISWorkspaceKit< float >	spData (HybridTargetLevel tier=HybridTargetLevel::HOST)

Detailed Description

A small collection of arrays to manage temporary accumulators for computing Born radii and their derivatives.

Constructor & Destructor Documentation

ImplicitSolventWorkspace() [1/2]

stormm::synthesis::ImplicitSolventWorkspace::ImplicitSolventWorkspace	(	const Hybrid< int > &	atom_starts,
		const Hybrid< int > &	atom_counts,
		int	bit_count )

The object contains arrays to store Born radii and derivatives to very high precision.

Overloaded:

• Accept an explicit bit count for storing Born radii and derivative information in fixed-precision format.
• Accept a precision model and apply an automatic scaling factor for the Born radii and derivatives.

Parameters

atom_starts	Starting positions of the atoms for each system in the coordinate arrays of the related AtomGraphSynthesis and PhaseSpaceSynthesis
atom_counts	Atom counts in each system of the related syntheses
bit_count	The number of bits to keep after the decimal (units of Angstroms for the radii, or kcal/mol-Angstroms per change in radius)
prec	The precision model to prepare for (automates selection of bit_count)

ImplicitSolventWorkspace() [2/2]

stormm::synthesis::ImplicitSolventWorkspace::ImplicitSolventWorkspace

(

const ImplicitSolventWorkspace &

original

)

Copy and move constructors, as well as the respective assignment operators, take the usual form for an object with POINTER-kind Hybrids that require repair.

Parameters

original	The object to copy or move
other	Right-hand side object for assignment operators

Member Function Documentation

dpData()

ISWorkspaceKit< double > stormm::synthesis::ImplicitSolventWorkspace::dpData	(	CoordinateCycle	orientation,
		HybridTargetLevel	tier = HybridTargetLevel::HOST )

Get the double-precision abstract, containing pointers to data on the host or device.

Overloaded:

• Provide the stage of the coordinate cycle towards which pointers will orient
• Orient pointers towards the object's current coordinate cycle stage

Parameters

tier	Level at which to retrieve pointers (the CPU host, or GPU device)
orientation	Perform the zeroing on psi / sumdeijda or alt_psi / alt_sumdeijda arrays

initialize()

void stormm::synthesis::ImplicitSolventWorkspace::initialize	(	HybridTargetLevel	tier = HybridTargetLevel::HOST,
		CoordinateCycle	orientation = CoordinateCycle::WHITE,
		const GpuDetails &	gpu = null_gpu )

Set the Generalized Born radii and radii derivative accumulators to zero.

Parameters

tier	Do the zeroing on the host or on the GPU device
orientation	Perform the zeroing on psi / sumdeijda or alt_psi / alt_sumdeijda arrays
gpu	Details of the GPU in use

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

• src/Synthesis/implicit_solvent_workspace.h
• src/Synthesis/implicit_solvent_workspace.cpp