A simple abstract for the implicit solvent workspace. There are not readers and writers as the only useful application involves this workspace being writeable. More...

#include <implicit_solvent_workspace.h>

Public Member Functions
	ISWorkspaceKit (int fp_bits_in, llint psi_in, int psi_overflow_in, llint sum_deijda_in, int sum_deijda_overflow_in, llint alt_psi_in, int alt_psi_overflow_in, llint alt_sum_deijda_in, int alt_sum_deijda_overflow_in)
	The constructor takes a straight list of arguments.


	ISWorkspaceKit (const ISWorkspaceKit &original)=default
	The copy and move constructors are defaulted, assignment operators implicitly deleted due to const members in this object.

	ISWorkspaceKit (ISWorkspaceKit &&original)=default

Public Attributes
const int	fp_bits
	Fixed-precision bits after the decimal.

const T	fp_scale

const T	inv_fp_scale

llint *	psi

int *	psi_ovrf

llint *	sum_deijda

int *	sum_deijda_ovrf

llint *	alt_psi
	Alternate array for psi accumulators.

int *	alt_psi_ovrf
	Alternate array for psi overflow accumulators.

llint *	alt_sum_deijda
	Alternate GB radii derivative accumulators.

int *	alt_sum_deijda_ovrf
	Alternate GB radii derivative overflow accumulators.

Detailed Description

template<typename T>
struct stormm::energy::ISWorkspaceKit< T >

A simple abstract for the implicit solvent workspace. There are not readers and writers as the only useful application involves this workspace being writeable.

Constructor & Destructor Documentation

◆ ISWorkspaceKit()

template<typename T>

stormm::synthesis::ISWorkspaceKit< T >::ISWorkspaceKit ( const ISWorkspaceKit< T > & original )

default

The copy and move constructors are defaulted, assignment operators implicitly deleted due to const members in this object.

Parameters

original The object to copy or move

Member Data Documentation

◆ fp_scale

template<typename T>

const T stormm::synthesis::ISWorkspaceKit< T >::fp_scale

The "forward" scaling factor to take real values into the fixed-precision representation

◆ inv_fp_scale

template<typename T>

const T stormm::synthesis::ISWorkspaceKit< T >::inv_fp_scale

The "backward" scaling factor to take fixed-precision values back into their real number representations and units

◆ psi

template<typename T>

llint* stormm::synthesis::ISWorkspaceKit< T >::psi

Accumulators for quantities that will determine effective Born radii (this will be used exclusively for single-precision mode calculations, even if a GPU kernel's local thread block accumulation is handled in the split fixed precision method)