stormm::mm::SyRestraintKit< T, T2, T4 > Struct Template Reference

Collect the critical restraint parameters and masking information for work unit-based evaluation of the systems in an AtomGraphSynthesis. More...

#include <synthesis_abstracts.h>

Collaboration diagram for stormm::mm::SyRestraintKit< T, T2, T4 >:

Public Member Functions
	SyRestraintKit ()
	The constructor takes a straight list of arguments for each member variable. There are no array sizing constants–all of that is contained within the SyValenceKit (see above, which is also necessary for setting up the work units that will be needed to use information contained in this abstract). A blank constructor is provided to create an object full of nullptr, so that an empty struct may be supplied as the default variable in certain functions that call for valence interactions on a synthesis of systems but do not include restraints.
	SyRestraintKit (const int2 *rposn_step_bounds_in, const int2 *rbond_step_bounds_in, const int2 *rangl_step_bounds_in, const int2 *rdihe_step_bounds_in, const T2 *rposn_init_k_in, const T2 *rposn_finl_k_in, const T4 *rposn_init_r_in, const T4 *rposn_finl_r_in, const T2 *rposn_init_xy_in, const T *rposn_init_z_in, const T2 *rposn_finl_xy_in, const T *rposn_finl_z_in, const T2 *rbond_init_k_in, const T2 *rbond_finl_k_in, const T4 *rbond_init_r_in, const T4 *rbond_finl_r_in, const T2 *rangl_init_k_in, const T2 *rangl_finl_k_in, const T4 *rangl_init_r_in, const T4 *rangl_finl_r_in, const T2 *rdihe_init_k_in, const T2 *rdihe_finl_k_in, const T4 *rdihe_init_r_in, const T4 *rdihe_finl_r_in, const uint2 *rposn_insr_in, const uint2 *rbond_insr_in, const uint2 *rangl_insr_in, const uint2 *rdihe_insr_in, const uint *rposn_acc_in, const uint *rbond_acc_in, const uint *rangl_acc_in, const uint *rdihe_acc_in)
	SyRestraintKit (const SyRestraintKit &original)=default
	The copy and move constructors are taken at their default values for this abstract containing const elements.
	SyRestraintKit (SyRestraintKit &&original)=default

Public Attributes
const int2 *	rposn_step_bounds
const int2 *	rbond_step_bounds
const int2 *	rangl_step_bounds
const int2 *	rdihe_step_bounds
const T2 *	rposn_init_k
	Initial positional restraint stiffness parameters.
const T2 *	rposn_finl_k
	Final positional restraint stiffness parameters.
const T4 *	rposn_init_r
	Initial positional restraint displacement parameters.
const T4 *	rposn_finl_r
	Final positional restraint displacement parameters.
const T2 *	rposn_init_xy
	Initial positional restraint X and Y reference coordinates.
const T *	rposn_init_z
	Initial positional restraint Z reference coordinates.
const T2 *	rposn_finl_xy
	Final positional restraint X and Y reference coordinates.
const T *	rposn_finl_z
	Final positional restraint Z reference coordinates.
const T2 *	rbond_init_k
	Initial distance restraint stiffness parameters.
const T2 *	rbond_finl_k
	Final distance restraint stiffness parameters.
const T4 *	rbond_init_r
	Initial distance restraint displacement parameters.
const T4 *	rbond_finl_r
	Final distance restraint displacement parameters.
const T2 *	rangl_init_k
	Initial angle restraint stiffness parameters.
const T2 *	rangl_finl_k
	Final angle restraint stiffness parameters.
const T4 *	rangl_init_r
	Initial angle restraint displacement parameters.
const T4 *	rangl_finl_r
	Final angle restraint displacement parameters.
const T2 *	rdihe_init_k
	Initial dihedral angel restraint stiffness parameters.
const T2 *	rdihe_finl_k
	Final dihedral angle restraint stiffness parameters.
const T4 *	rdihe_init_r
	Initial dihedral angle restraint displacement parameters.
const T4 *	rdihe_finl_r
	Final dihedral angle restraint displacement parameters.
const uint2 *	rposn_insr
	Instructions for positional restraints.
const uint2 *	rbond_insr
	Instructions for distance restraints.
const uint2 *	rangl_insr
	Instructions for three-point angle restraints.
const uint2 *	rdihe_insr
	Instructions for four-point dihedral restraints.
const uint *	rposn_acc
	Masks of whether to accumulate positional restraint effects.
const uint *	rbond_acc
	Masks of whether to accumulate distance restraint effects.
const uint *	rangl_acc
	Masks of whether to accumulate angle restraint effects.
const uint *	rdihe_acc
	Masks of whether to accumulate dihedral restraint effects.

Detailed Description

template<typename T, typename T2, typename T4>
struct stormm::mm::SyRestraintKit< T, T2, T4 >

Collect the critical restraint parameters and masking information for work unit-based evaluation of the systems in an AtomGraphSynthesis.

Member Data Documentation

rangl_step_bounds

template<typename T, typename T2, typename T4>

const int2* stormm::synthesis::SyRestraintKit< T, T2, T4 >::rangl_step_bounds

Steps for initiating and completely applying angle restraints

rbond_step_bounds

template<typename T, typename T2, typename T4>

const int2* stormm::synthesis::SyRestraintKit< T, T2, T4 >::rbond_step_bounds

Steps for initiating and completely applying distance restraints

rdihe_step_bounds

template<typename T, typename T2, typename T4>

const int2* stormm::synthesis::SyRestraintKit< T, T2, T4 >::rdihe_step_bounds

Steps for initiating and completely applying dihedral restraints

rposn_step_bounds

template<typename T, typename T2, typename T4>

const int2* stormm::synthesis::SyRestraintKit< T, T2, T4 >::rposn_step_bounds

Steps for initiating and completely applying positional restraints

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

• src/Synthesis/synthesis_abstracts.h