The writeable abstract for a Watcher class will be provided as a formal argument to various molecular simulations functions that record checks for it. More...

#include <watcher.h>

Collaboration diagram for stormm::review::WatcherWriter:

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Public Member Functions
	WatcherWriter (int nsystem_in, int max_reports_in, float force_limit_in, float speed_limit_in, bool track_purge_in, int nforce_in, int nspeed_in, int nrattle_in, int nshake_in, float4 forces_in, int force_steps_in, int force_stages_in, float4 speeds_in, int speed_steps_in, int speed_stages_in, uint2 rattle_fails_in, uint2 shake_fails_in, float rattle_ext_in, float shake_ext_in, float xvel_purge_in, float yvel_purge_in, float zvel_purge_in, float xang_purge_in, float yang_purge_in, float zang_purge_in)
	As with other abstracts, the constructor takes a list of all relevant pointers and critical constants.


	WatcherWriter (const WatcherWriter &original)=default
	Like most abstracts, the presence of const members makes copy and move assignment impossible except in very recent C++ implementations. The copy and move constructors are legal and can be taken in their default forms.

	WatcherWriter (WatcherWriter &&original)=default

Public Attributes
const int	nsystem
	The number of systems tracked by the Watcher object.

const int	max_reports
	The maximum number of reports to present in any given category.

const float	force_limit
	The largest force (magnitude) that will not be reported.

const float	speed_limit

const bool	track_purge

int *	nforce
	The number of forces observed to violate the stated bounds.

int *	nspeed

int *	nrattle

int *	nshake

float4 *	forces
	Cartesian components and atom indices of large forces.

int *	force_steps
	Steps on which each large force is observed.

int *	force_stages

float4 *	speeds

int *	speed_steps
	Steps on which each high speed is observed.

int *	speed_stages

uint2 *	rattle_fails
	Details of RATTLE group convergence failures.

uint2 *	shake_fails
	Details of SHAKE group convergence failures.

float *	rattle_ext

float *	shake_ext
	The extent to which each SHAKE group failed to converge.

float *	xvel_purge

float *	yvel_purge
	A compendium of Cartesian Y velocity purges for each system.

float *	zvel_purge
	A compendium of Cartesian Z velocity purges for each system.

float *	xang_purge
	Angular momentum purges about the X axis for each system.

float *	yang_purge
	Angular momentum purges about the Y axis for each system.

float *	zang_purge
	Angular momentum purges about the Z axis for each system.

Detailed Description

The writeable abstract for a Watcher class will be provided as a formal argument to various molecular simulations functions that record checks for it.

Constructor & Destructor Documentation

◆ WatcherWriter()

stormm::review::WatcherWriter::WatcherWriter ( const WatcherWriter & original )

default

Like most abstracts, the presence of const members makes copy and move assignment impossible except in very recent C++ implementations. The copy and move constructors are legal and can be taken in their default forms.

Parameters

original The original object to copy or move

Member Data Documentation

◆ force_stages

int* stormm::review::WatcherWriter::force_stages

Stages of the integration cycle (this is not the WHITE / BLACK coordinate cycle) in which each large force is observed

◆ nrattle

int* stormm::review::WatcherWriter::nrattle

The number of unconverged RATTLE executions observed over the course of the simulation

◆ nshake

int* stormm::review::WatcherWriter::nshake

The number of unconverged SHAKE executions observed over the course of the simulation

◆ nspeed

int* stormm::review::WatcherWriter::nspeed

The number of particles observed moving faster than has been deemed acceptable

◆ rattle_ext

float* stormm::review::WatcherWriter::rattle_ext

The extent to which each RATTLE group failed to converge. How far from the convergence tolerance did the iterations stop?

◆ speed_limit

const float stormm::review::WatcherWriter::speed_limit

The largest particle speed (velocity magnitude) that will not be reported

◆ speed_stages

int* stormm::review::WatcherWriter::speed_stages

Stages of the integration cycle at which each high speed is observed

◆ speeds

float4* stormm::review::WatcherWriter::speeds

Cartesian components and atom indices of high speeds observed in the simulation

◆ track_purge

const bool stormm::review::WatcherWriter::track_purge

Indicate whether the Watcher will also track momentum purges, up to a certain number for each system. This is using the Watcher in a capacity rather like the ScoreCard for recording energetic state variables.

◆ xvel_purge

float* stormm::review::WatcherWriter::xvel_purge

A compendium of Cartesian X velocity purges for each system, ordered as the first purge for systems 0, 1, ..., N (where N is the number of systems), the second purge for systems 0, 1, ..., N, up to the Mth purge for all systems

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

src/Reporting/watcher.h
src/Reporting/watcher.cpp

Public Member Functions

Public Attributes