stormm::topology::ScreeningFactorTag Struct Reference

A struct to encode the non-bonded atom types in a dihedral and associated electrostatic and van-der Waals 1:4 interactions. More...

#include <atomgraph_stage.h>

Collaboration diagram for stormm::topology::ScreeningFactorTag:

Public Member Functions
	ScreeningFactorTag ()
	The simplest constructor labels the middle two atom types as "wildcard" and the end types as "unknown," with 1.0 screening factors.
	ScreeningFactorTag (int dihe_idx_in, double elec14_in, double vdw14_in)
	ScreeningFactorTag (const char4 i_at_in, const char4 l_at_in, double elec14_in, double vdw14_in)
	ScreeningFactorTag (const char4 i_at_in, const char4 j_at_in, const char4 k_at_in, const char4 l_at_in, double elec14_in, double vdw14_in)

Public Attributes
int	dihe_idx
char4	i_at
char4	j_at
	Atom type of the Jth atom in the proper dihedral.
char4	k_at
	Atom type of the Kth atom in the proper dihedral.
char4	l_at
	Atom type of atom L in the proper dihedral.
double	elec14
	Electrostatic 1:4 screening factor.
double	vdw14
	Van-der Waals 1:4 screening factor.

Detailed Description

A struct to encode the non-bonded atom types in a dihedral and associated electrostatic and van-der Waals 1:4 interactions.

Member Data Documentation

dihe_idx

int stormm::topology::ScreeningFactorTag::dihe_idx

The dihedral index to which this scaling factor pair applies. If greater than or equal to zero, this will take precedence over the atom types in determining how to apply the scaling factors. If less that zero, the atom type codes will take precedence.

i_at

char4 stormm::topology::ScreeningFactorTag::i_at

Atom type of the Ith atom in the proper dihedral (the dihedral will be compared in both orders { I, J, K, L } and { L, K, J, I })

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

• src/Topology/atomgraph_stage.h
• src/Topology/atomgraph_stage.cpp