stormm::topology::SettleParm Struct Reference

Encapsulate the six derived parameters for SETTLE computations. A vector of these structs will be accumulated into a ConstraintTable for any given topology, enumerating each distinct SETTLE-suitable molecule. In GPU implementations the information will be held by two- and four-tuples. More...

#include <atomgraph_refinement.h>

Public Attributes
double	mo
	Mass of the heavy "oxygen" atoms in a SETTLE group.
double	mh
	Mass of the light "hydrogen" atoms in a SETTLE group.
double	moh
	Combined mass of the heavy and one of the light atoms in a SETTLE group.
double	mormt
	Proportional mass of the "oxygen" atoms in a SETTLE group.
double	mhrmt
	Proportional mass of "hydrogen" atoms in a SETTLE group.
double	ra
	Internal distance measurement (heavy atom - center of mass) of a SETTLE group.
double	rb
double	rc

Detailed Description

Encapsulate the six derived parameters for SETTLE computations. A vector of these structs will be accumulated into a ConstraintTable for any given topology, enumerating each distinct SETTLE-suitable molecule. In GPU implementations the information will be held by two- and four-tuples.

Member Data Documentation

rb

double stormm::topology::SettleParm::rb

Internal distance measurement of a SETTLE group (light atoms - center of mass along the heavy atom / CoM axis)

rc

double stormm::topology::SettleParm::rc

Internal distance measurement of a SETTLE group (half the distance between light atoms)

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

• src/Topology/atomgraph_refinement.h