stormm::energy::MMControlKit< T > Struct Template Reference

The C-style, always writeable abstract for the MolecularMechanicsControls object. To not be able to modify this object's contents would be nonsensical, as it is intended to to keep counters of the simulation time step as well as force evaluation work units. More...

#include <mm_controls.h>

Public Member Functions
	MMControlKit (int step_in, int sd_cycles_in, int max_cycles_in, T initial_step_in, int nt_warp_mult_in, const T elec_cut_in, const T vdw_cut_in, int *vwu_progress_in, int *vupt_progress_in, int *vcns_progress_in, int *pupt_progress_in, int *gcns_progress_in, int *nbwu_progress_in, int *pmewu_progress_in, int *gbrwu_progress_in, int *gbdwu_progress_in, int *gtwu_progress_in, int *scwu_progress_in, int *rdwu_progress_in)
	The constructor takes a straight list of values and pointers. The step number is left modifiable so that the object can be re-used over successive time steps.
	MMControlKit (const MMControlKit &original)=default
	The usual copy and move constructors for an abstract apply here.
	MMControlKit (MMControlKit &&original)=default

Public Attributes
int	step
	The current simulation step.
const int	sd_cycles
	The number of steepest-descent energy minimization cycles.
const int	max_cycles
	The total number of energy minimization cycles or dynamics steps.
const T	initial_step
	Initial step size to be taken in energy minimization.
const int	nt_warp_mult
const T	elec_cut
const T	vdw_cut
const T	elec_cut_sq
	Squared cutoff for electrostatic interactions.
const T	vdw_cut_sq
	Squared cutoff for van-der Waals interactions.
int *	vwu_progress
	Progress counters for valence work units.
int *	vupt_progress
	Progress counters for standalone velocity update work units.
int *	vcns_progress
	Progress counters for standalone velocity constraint work units.
int *	pupt_progress
	Progress counters for standalone coordinate update work units.
int *	gcns_progress
	Progress counters for standalone positional constraint work units.
int *	nbwu_progress
	Progress counters for non-bonded work units.
int *	pmewu_progress
	Progress counters for PME long-ranged work units.
int *	gbrwu_progress
	Progress counters for Generalized Born radii computations.
int *	gbdwu_progress
	Progress counters for Generalized Born derivative computations.
int *	gtwu_progress
	Progress counters for gathering work units.
int *	scwu_progress
	Progress counters for scattering work units.
int *	rdwu_progress
	Progress counters for reduction work units.

Detailed Description

template<typename T>
struct stormm::energy::MMControlKit< T >

The C-style, always writeable abstract for the MolecularMechanicsControls object. To not be able to modify this object's contents would be nonsensical, as it is intended to to keep counters of the simulation time step as well as force evaluation work units.

Member Data Documentation

elec_cut

template<typename T>

const T stormm::mm::MMControlKit< T >::elec_cut

The cutoff for electrostatic interactions (this will be applied only if dual neighbor list grids are in effect)

nt_warp_mult

template<typename T>

const int stormm::mm::MMControlKit< T >::nt_warp_mult

The number of warps to use, per neighbor list decomposition cell, in neutral territory tile processing

vdw_cut

template<typename T>

const T stormm::mm::MMControlKit< T >::vdw_cut

The cutoff for van-der Waals interactions (this will be the sole cutoff if dual neighbor list grids are not in effect)

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

• src/MolecularMechanics/mm_controls.h