stormm::generalized_born_defaults::NeckGeneralizedBornTable Class Reference

Object to hold a complex array of constants referenced by various GB calculations using the "neck" formalism for the union of spheres. This is an object of its own to encapsulate the underlying Hybrid data structures. More...

#include <generalized_born.h>

Public Member Functions
int	size () const
	Get the table size.
double	getMaxSeparation (int i_type, int j_type) const
	Get the maximum separation of neck placement for a pair of Generalized Born atom types. This reads from the host only, as there is no way to modify the device-side data without first modifying it on the host.
double	getMaxValue (int i_type, int j_type) const
	Get the maximum value of the neck factor for a pair of Generalized Born atom types. This reads from the host only, as there is no way to modify the device-side data without first modifying it on the host.
const NeckGeneralizedBornKit< double >	dpData (HybridTargetLevel tier=HybridTargetLevel::HOST) const
	Get a collection of double-precision pointers for this object.
const NeckGeneralizedBornKit< float >	spData (HybridTargetLevel tier=HybridTargetLevel::HOST) const
	Get a collection of single-precision pointers for this object.
const NeckGeneralizedBornTable *	getSelfPointer () const
	Get a const pointer to the object itself, useful if a pointer is needed after passing he object by const reference.
	NeckGeneralizedBornTable ()
	NeckGeneralizedBornTable (int table_size_in, double neck_cut_in, double kscale_in, const std::vector< double > &max_sep_in, const std::vector< double > &max_val_in)

Detailed Description

Object to hold a complex array of constants referenced by various GB calculations using the "neck" formalism for the union of spheres. This is an object of its own to encapsulate the underlying Hybrid data structures.

Constructor & Destructor Documentation

NeckGeneralizedBornTable()

stormm::generalized_born_defaults::NeckGeneralizedBornTable::NeckGeneralizedBornTable

(

)

The basic constructor hard-codes the large table of constants into the relevant Hybrid objects, with no arguments needed. An overload of the constructor take custom arrays

Parameters

table_size_in	Length of the tables (they are assumed to be square)
neck_cut_in	The GB neck cutoff distance (see above)
kscale_in	The GB Kappa scaling parameter (see above)
max_sep_in	Data for maximum separations (must be table_size_in * table_size_in)
max_val_in	Data for maximum values (must be table_size_in * table_size_in)

Member Function Documentation

dpData()

const NeckGeneralizedBornKit< double > stormm::generalized_born_defaults::NeckGeneralizedBornTable::dpData

(

HybridTargetLevel

tier = HybridTargetLevel::HOST

)

const

Get a collection of double-precision pointers for this object.

Parameters

tier	Level at which to get the pointers (CPU or GPU, HOST or DEVICE)

getMaxSeparation()

double stormm::generalized_born_defaults::NeckGeneralizedBornTable::getMaxSeparation	(	int	i_type,
		int	j_type ) const

Get the maximum separation of neck placement for a pair of Generalized Born atom types. This reads from the host only, as there is no way to modify the device-side data without first modifying it on the host.

Parameters

i_type	Generalized Born type of the first atom
j_type	Generalized Born type of the second atom

getMaxValue()

double stormm::generalized_born_defaults::NeckGeneralizedBornTable::getMaxValue	(	int	i_type,
		int	j_type ) const

Get the maximum value of the neck factor for a pair of Generalized Born atom types. This reads from the host only, as there is no way to modify the device-side data without first modifying it on the host.

Parameters

i_type	Generalized Born type of the first atom
j_type	Generalized Born type of the second atom

spData()

const NeckGeneralizedBornKit< float > stormm::generalized_born_defaults::NeckGeneralizedBornTable::spData

(

HybridTargetLevel

tier = HybridTargetLevel::HOST

)

const

Get a collection of single-precision pointers for this object.

Parameters

tier	Level at which to get the pointers (CPU or GPU, HOST or DEVICE)

---

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

• src/Constants/generalized_born.h
• src/Constants/generalized_born.cpp