Abstract of the MotionSweeper class, below, with non-const pointers to modifiable data. More...

#include <motion_sweeper.h>

Collaboration diagram for stormm::trajectory::MotionSweepWriter:

Public Member Functions
	MotionSweepWriter (int nwu_in, const int4 work_units_in, const double total_mass_in, double com_scale_in, double mv_scale_in, double inrt_scale_in, llint xcom_in, llint ycom_in, llint zcom_in, llint xcom_nxt_in, llint ycom_nxt_in, llint zcom_nxt_in, int xcom_ovrf_in, int ycom_ovrf_in, int zcom_ovrf_in, int xcom_nxt_ovrf_in, int ycom_nxt_ovrf_in, int zcom_nxt_ovrf_in, llint xmv_in, llint ymv_in, llint zmv_in, llint xmv_nxt_in, llint ymv_nxt_in, llint zmv_nxt_in, int xmv_ovrf_in, int ymv_ovrf_in, int zmv_ovrf_in, int xmv_nxt_ovrf_in, int ymv_nxt_ovrf_in, int zmv_nxt_ovrf_in, llint rxmv_in, llint rymv_in, llint rzmv_in, llint rxmv_nxt_in, llint rymv_nxt_in, llint rzmv_nxt_in, int rxmv_ovrf_in, int rymv_ovrf_in, int rzmv_ovrf_in, int rxmv_nxt_ovrf_in, int rymv_nxt_ovrf_in, int rzmv_nxt_ovrf_in, llint inrt_in, llint inrt_nxt_in, int inrt_ovrf_in, int inrt_nxt_ovrf_in)
	As with other abstracts, the constructor takes critical constants and pointers to initialize each of its member variables.


	MotionSweepWriter (const MotionSweepWriter &original)=default
	As with other abstracts, the presence of any const members invalidates the copy and move assignment operators (unless using special features of more recent C++ standards). The default copy and move constructors may be taken.

	MotionSweepWriter (MotionSweepWriter &&original)=default

Public Attributes
const int	nwu
	The number of work units.

const int4 *	work_units

const double *	total_mass
	Total masses of each system in the synthesis.

const double	com_scale

const double	mv_scale

const double	inrt_scale

llint *	xcom
	Accumulators for center of mass along the X dimension.

llint *	ycom
	Accumulators for center of mass along the Y dimension.

llint *	zcom
	Accumulators for center of mass along the Z dimension.

llint *	xcom_nxt
	Accumulators for COM along X in the next iteration.

llint *	ycom_nxt
	Accumulators for COM along Y in the next iteration.

llint *	zcom_nxt
	Accumulators for COM along Z in the next iteration.

int *	xcom_ovrf
	Overflow bits for center of mass in the X dimension.

int *	ycom_ovrf
	Overflow bits for center of mass in the Y dimension.

int *	zcom_ovrf
	Overflow bits for center of mass in the Z dimension.

int *	xcom_nxt_ovrf
	Overflow bits for COM along X in the next iteration.

int *	ycom_nxt_ovrf
	Overflow bits for COM along Y in the next iteration.

int *	zcom_nxt_ovrf
	Overflow bits for COM along Z in the next iteration.

llint *	xmv
	Accumulators for net momentum along the X dimension.

llint *	ymv
	Accumulators for net momentum along the Y dimension.

llint *	zmv
	Accumulators for net momentum along the Z dimension.

llint *	xmv_nxt
	Accumulators for net momentum in X in the next iteration.

llint *	ymv_nxt
	Accumulators for net momentum in Y in the next iteration.

llint *	zmv_nxt
	Accumulators for net momentum in Z in the next iteration.

int *	xmv_ovrf
	Overflow bits for net momentum in the X dimension.

int *	ymv_ovrf
	Overflow bits for net momentum in the Y dimension.

int *	zmv_ovrf
	Overflow bits for net momentum in the Z dimension.

int *	xmv_nxt_ovrf
	Overflow bits for net momentum in X in the next iteration.

int *	ymv_nxt_ovrf
	Overflow bits for net momentum in Y in the next iteration.

int *	zmv_nxt_ovrf
	Overflow bits for net momentum in Z in the next iteration.

llint *	rxmv
	Accumulators for angular momentum about the X axis.

llint *	rymv
	Accumulators for angular momentum about the Y axis.

llint *	rzmv
	Accumulators for angular momentum about the Z axis.

llint *	rxmv_nxt
	Angular momentum about the X axis in the next iteration.

llint *	rymv_nxt
	Angular momentum about the Y axis in the next iteration.

llint *	rzmv_nxt
	Angular momentum about the Z axis in the next iteration.

int *	rxmv_ovrf
	Overflow bits for angular momentum about the X axis.

int *	rymv_ovrf
	Overflow bits for angular momentum about the Y axis.

int *	rzmv_ovrf
	Overflow bits for angular momentum about the Z axis.

int *	rxmv_nxt_ovrf
	Overflow bits for X axis angular momentum in the next iteration.

int *	rymv_nxt_ovrf
	Overflow bits for Y axis angular momentum in the next iteration.

int *	rzmv_nxt_ovrf
	Overflow bits for Z axis angular momentum in the next iteration.

llint *	inrt

llint *	inrt_nxt
	Accumulators for the inertial tensor in the next iteration.

int *	inrt_ovrf
	Overflow bits for the inertial tensor.

int *	inrt_nxt_ovrf
	Overflow bits for the inertial tensor in the next iteration.

Detailed Description

Abstract of the MotionSweeper class, below, with non-const pointers to modifiable data.

Constructor & Destructor Documentation

◆ MotionSweepWriter()

stormm::trajectory::MotionSweepWriter::MotionSweepWriter ( const MotionSweepWriter & original )

default

As with other abstracts, the presence of any const members invalidates the copy and move assignment operators (unless using special features of more recent C++ standards). The default copy and move constructors may be taken.

Parameters

original The original abstract to copy or move

Member Data Documentation

◆ com_scale

const double stormm::trajectory::MotionSweepWriter::com_scale

Scaling factor taking quantities in units of g/mol - Angstroms into the fixed-precision format of the momentum accumulators

◆ inrt

llint* stormm::trajectory::MotionSweepWriter::inrt

Accumulators for the inertial tensor. Slots for each system are stored back-to-back, i.e. the slots for system i are (6 * i, (6 * i) + 1, ..., (6 * i) + 5, and slots for system i + 1 are (6 * i) + 6, (6 * i) + 7, ..., (6 * i) + 11.

◆ inrt_scale

const double stormm::trajectory::MotionSweepWriter::inrt_scale

Scaling factor taking quantities in units of g/mol - squared Angstroms into the fixed-precision format of the inertial tensor accumulators

◆ mv_scale

const double stormm::trajectory::MotionSweepWriter::mv_scale

Scaling factor taking quantities in units of g/mol - Angstroms per fs into the fixed-precision format of the momentum accumulators

◆ work_units

const int4* stormm::trajectory::MotionSweepWriter::work_units

Work units spanning all systems. Members of each tuple contain the index of the starting atom for the work unit to accumulate, upper limit of atom indices, and the system index to which the accumulation pertains in the "x", "y", and "z" members. The "w" member of each tuple indicates other tasks assigned to any given work unit.

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

src/Trajectory/motion_sweeper.h
src/Trajectory/motion_sweeper.cpp

Public Member Functions

Public Attributes