Double-precision reader abstract for the RestraintApparatus class. Restraints are very detailed things, as reflected in the tedium of this object. More...

#include <restraint_apparatus.h>

Collaboration diagram for stormm::energy::RestraintKit< T, T2, T4 >:

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Public Member Functions
	RestraintKit (int total_rst_in, int nposn_in, int nbond_in, int nangl_in, int ndihe_in, bool time_dependence_in, const int rposn_atoms_in, const int rbond_i_atoms_in, const int rbond_j_atoms_in, const int rangl_i_atoms_in, const int rangl_j_atoms_in, const int rangl_k_atoms_in, const int rdihe_i_atoms_in, const int rdihe_j_atoms_in, const int rdihe_k_atoms_in, const int rdihe_l_atoms_in, const int rposn_init_step_in, const int rposn_finl_step_in, const int rbond_init_step_in, const int rbond_finl_step_in, const int rangl_init_step_in, const int rangl_finl_step_in, const int rdihe_init_step_in, const int rdihe_finl_step_in, const T2 rposn_init_keq_in, const T2 rposn_finl_keq_in, const T2 rposn_init_xy_in, const T2 rposn_finl_xy_in, const T rposn_init_z_in, const T rposn_finl_z_in, const T2 rbond_init_keq_in, const T2 rbond_finl_keq_in, const T2 rangl_init_keq_in, const T2 rangl_finl_keq_in, const T2 rdihe_init_keq_in, const T2 rdihe_finl_keq_in, const T4 rposn_init_r_in, const T4 rposn_finl_r_in, const T4 rbond_init_r_in, const T4 rbond_finl_r_in, const T4 rangl_init_r_in, const T4 rangl_finl_r_in, const T4 rdihe_init_r_in, const T4 rdihe_finl_r_in, const AtomGraph *ag_pointer_in)
	The constructor requires a tedious list of arguments.


	RestraintKit (const RestraintKit &original)=default
	Take the default copy and move constructors. The assignment operators will get implicitly deleted as this is just a collection of constants.

	RestraintKit (RestraintKit &&other)=default

Public Attributes
const int	total_rst
	Total number of restraints in the apparatus.

const int	nposn
	Number of positional restraints.

const int	nbond
	Number of distance restraints.

const int	nangl
	Number of three-point restraints.

const int	ndihe
	Number of four-point dihedral restraints.

const bool	time_dependence
	Whether there is a time dependent nature to the restraints.

const int *	rposn_atoms
	Atoms which are under positional restraints.

const int *	rbond_i_atoms
	Atoms which are under distance restraints (i)

const int *	rbond_j_atoms
	Atoms which are under distance restraints (ii)

const int *	rangl_i_atoms
	Atoms which are under three-point angle restraints (i)

const int *	rangl_j_atoms
	Atoms which are under three-point angle restraints (ii)

const int *	rangl_k_atoms
	Atoms which are under three-point angle restraints (iii)

const int *	rdihe_i_atoms
	Atoms which are under four-point dihedral restraints (i)

const int *	rdihe_j_atoms
	Atoms which are under four-point dihedral restraints (ii)

const int *	rdihe_k_atoms
	Atoms which are under four-point dihedral restraints (iii)

const int *	rdihe_l_atoms
	Atoms which are under four-point dihedral restraints (iv)

const int *	rposn_init_step
	Initial steps for applying positional restraints.

const int *	rposn_finl_step
	Final steps for applying positional restraints.

const int *	rbond_init_step
	Initial steps for applying distance restraints.

const int *	rbond_finl_step
	Final steps for applying distance restraints.

const int *	rangl_init_step
	Initial steps for applying three-point angle restraints.

const int *	rangl_finl_step
	Final steps for applying three-point angle restraints.

const int *	rdihe_init_step
	Initial steps for applying dihedral restraints.

const int *	rdihe_finl_step
	Final steps for applying dihedral restraints.

const T2 *	rposn_init_keq
	Initial harmonic parameters for positional restraints.

const T2 *	rposn_finl_keq
	Final harmonic parameters for positional restraints.

const T2 *	rposn_init_xy
	Initial X and Y coordinates for positional restraint targets.

const T2 *	rposn_finl_xy
	Final X and Y coordinates for positional restraint targets.

const T *	rposn_init_z
	Initial Z coordinates for positional restraint targets.

const T *	rposn_finl_z
	Final Z coordinates for positional restraint targets.

const T2 *	rbond_init_keq
	Initial harmonic parameters for distance restraints.

const T2 *	rbond_finl_keq
	Final harmonic parameters for distance restraints.

const T2 *	rangl_init_keq
	Initial harmonic parameters for angle restraints.

const T2 *	rangl_finl_keq
	Final harmonic parameters for angle restraints.

const T2 *	rdihe_init_keq
	Initial harmonic parameters for dihedral restraints.

const T2 *	rdihe_finl_keq
	Final harmonic parameters for dihedral restraints.

const T4 *	rposn_init_r
	Initial displacement parameters for positional restraints.

const T4 *	rposn_finl_r
	Final displacement parameters for positional restraints.

const T4 *	rbond_init_r
	Initial displacement parameters for distance restraints.

const T4 *	rbond_finl_r
	Final displacement parameters for distance restraints.

const T4 *	rangl_init_r
	Initial displacement parameters for angle restraints.

const T4 *	rangl_finl_r
	Final displacement parameters for angle restraints.

const T4 *	rdihe_init_r
	Initial displacement parameters for dihedral restraints.

const T4 *	rdihe_finl_r
	Final displacement parameters for dihedral restraints.

const AtomGraph *	ag_pointer
	Pointer to the topology to which this apparatus applies.

Detailed Description

template<typename T, typename T2, typename T4>
struct stormm::energy::RestraintKit< T, T2, T4 >

Double-precision reader abstract for the RestraintApparatus class. Restraints are very detailed things, as reflected in the tedium of this object.

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

src/Restraints/restraint_apparatus.h

Public Member Functions

Public Attributes

Detailed Description