stormm::topology::AttenuationParameterSet Struct Reference

Unguarded struct to stage 1:4 exclusion screening terms. This will translate a series of unique dihedral parameter sets, containing 1:4 scaling parameters for every dihedral, into collections of unique 1:4 scaling parameters (screening factors) and a list of indices that each diehdral can follow in order to access their factors from within these parameter collections. Scaling parameters of zero are an obligatory, unique member of these collections. This arrangement sets up for force computation in which each dihedral references four cached atoms, then a set of cached parameters for its cosine form, then a pair of cached screening terms for the 1:4 interactions of its I and L atoms. More...

#include <atomgraph_refinement.h>

Public Member Functions
	AttenuationParameterSet (int set_count_in=0)
	The constructor simply allocates memory, if dimensions are available.

Public Attributes
int	total_14_sets
	Total number of unique 1:4 scaling factor pairs.
std::vector< int >	dihe14_parameter_indices
std::vector< double >	elec_screening_factors
	Condensed 1:4 electrostatic attenuation factors.
std::vector< double >	vdw_screening_factors
	Condensed 1:4 van-der Waals attenuation factors.

Detailed Description

Unguarded struct to stage 1:4 exclusion screening terms. This will translate a series of unique dihedral parameter sets, containing 1:4 scaling parameters for every dihedral, into collections of unique 1:4 scaling parameters (screening factors) and a list of indices that each diehdral can follow in order to access their factors from within these parameter collections. Scaling parameters of zero are an obligatory, unique member of these collections. This arrangement sets up for force computation in which each dihedral references four cached atoms, then a set of cached parameters for its cosine form, then a pair of cached screening terms for the 1:4 interactions of its I and L atoms.

Constructor & Destructor Documentation

AttenuationParameterSet()

stormm::topology::AttenuationParameterSet::AttenuationParameterSet

(

int

set_count_in = 0

)

The constructor simply allocates memory, if dimensions are available.

Parameters

set_count_in

Member Data Documentation

dihe14_parameter_indices

std::vector<int> stormm::topology::AttenuationParameterSet::dihe14_parameter_indices

Array with length equal to the number of unique dihedral parameter sets in the original topology. Each dihedral parameter set finds its original screening factors at these indices in the following (likely much shorter) arrays.

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

• src/Topology/atomgraph_refinement.h
• src/Topology/atomgraph_refinement.cpp