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

#include <motion_sweeper.h>

Collaboration diagram for stormm::trajectory::MotionSweepReader:

Public Member Functions

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

	MotionSweepReader (const MotionSweepWriter *w)

	MotionSweepReader (const MotionSweepWriter &w)


	MotionSweepReader (const MotionSweepReader &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.

	MotionSweepReader (MotionSweepReader &&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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

const llint *	inrt

const llint *	inrt_nxt
	Accumulators for the intertial tensor in the next iteration.

const int *	inrt_ovrf
	Overflow bits for the intertial tensor.

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

Detailed Description

Read-only abstract of the MotionSweeper class, below, with const pointers to non-modifiable data.

Constructor & Destructor Documentation

◆ MotionSweepReader()

stormm::trajectory::MotionSweepReader::MotionSweepReader ( const MotionSweepReader & 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::MotionSweepReader::com_scale

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

◆ inrt

const llint* stormm::trajectory::MotionSweepReader::inrt

Accumulators for the intertial 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::MotionSweepReader::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::MotionSweepReader::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::MotionSweepReader::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