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

#include <synthesis_abstracts.h>

Collaboration diagram for stormm::mm::SyValenceKit< T >:

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Public Member Functions
	SyValenceKit (int nvwu_in, const T coulomb_in, const T bond_keq_in, const T bond_leq_in, const T angl_keq_in, const T angl_theta_in, const T dihe_amp_in, const T dihe_freq_in, const T dihe_phi_in, const T attn14_elec_in, const T attn14_vdw_in, const T charges_in, const T lja_14_coeff_in, const T ljb_14_coeff_in, const T ljc_14_coeff_in, const T lj_14_sigma_in, const int lj_idx_in, const int n_lj_types_in, const int ljabc_offsets_in, const T ubrd_keq_in, const T ubrd_leq_in, const T cimp_keq_in, const T cimp_phi_in, const int cmap_dim_in, const T cmap_patches_in, const int cmap_patch_bounds_in, const int2 vwu_abstracts_in, const int vwu_imports_in, const uint2 cbnd_insr_in, const uint2 angl_insr_in, const uint2 cdhe_insr_in, const uint cdhe_ovrt_insr_in, const uint2 cmap_insr_in, const uint infr14_insr_in, const uint cbnd_acc_in, const uint angl_acc_in, const uint cdhe_acc_in, const uint cmap_acc_in, const uint *infr14_acc_in)
	The constructor takes a straight list of arguments for each member variable.


	SyValenceKit (const SyValenceKit &original)=default
	The copy and move constructors are taken at their default values for this abstract containing const elements.

	SyValenceKit (SyValenceKit &&original)=default

Public Attributes
const int	nvwu
	The number of valence work units.

const T	coulomb
	Coulomb's constant in kcal-A2/mol-e2.

const T *	bond_keq
	Consensus table of harmonic bond stiffness constants.

const T *	bond_leq
	Consensus table of harmonic bond equilibrium lengths.

const T *	angl_keq
	Consensus table of harmonic angle stiffness constants.

const T *	angl_theta
	Consensus table of harmonic angle equilibrium settings.

const T *	dihe_amp
	Consensus table of cosine-based dihedral amplitudes.

const T *	dihe_freq
	Consensus table of cosine-based dihedral frequencies.

const T *	dihe_phi
	Consensus table of cosine-based dihedral phase angles.

const T *	attn14_elec
	Consensus table of 1:4 electrostatic scaling factors.

const T *	attn14_vdw
	Consensus table of 1:4 van-der Waals scaling factors.

const T *	charges
	Charges on all atoms.

const T *	lja_14_coeff
	Lennard-Jones 1:4 interaction A coefficients.

const T *	ljb_14_coeff
	Lennard-Jones 1:4 interaction B coefficients.

const T *	ljc_14_coeff
	Lennard-Jones 1:4 interaction C coefficients.

const T *	lj_14_sigma
	Lennard-Jones 1:4 sigma parameters for all atom type pairs.

const int *	lj_idx
	Lennard-Jones type indices for all atoms.

const int *	n_lj_types
	Lennard-Jones type counts for all systems.

const int *	ljabc_offsets

const T *	ubrd_keq
	Consensus table of Urey-Bradley stiffnesses.

const T *	ubrd_leq
	Consensus table of Urey-Bradley I:K separation distances.

const T *	cimp_keq

const T *	cimp_phi
	Consensus table of CHARMM improper dihedral phase angles.

const int *	cmap_dim
	Dimensions for each member of the consensus table of CMAPs.

const T *	cmap_patches
	Consensus table of CMAP pre-computed surface patch data.

const int *	cmap_patch_bounds
	Bounds array for cmap_patches.

const int2 *	vwu_abstracts
	Abstracts for all valence work units.

const int *	vwu_imports
	Imported atom tables for all valence work units.

const uint2 *	cbnd_insr

const uint2 *	angl_insr
	Harmonic angle instructions implemented by valence work units.

const uint2 *	cdhe_insr

const uint *	cdhe_ovrt_insr
	Instructions for composite cosine-based dihedral overtones.

const uint2 *	cmap_insr
	CMAP instructions implemented by valence work units.

const uint *	infr14_insr

const uint *	cbnd_acc
	Composite bond energy accumulation masks.

const uint *	angl_acc
	Harmonic angle energy accumulation masks.

const uint *	cdhe_acc
	Composite dihedral energy accumulation masks.

const uint *	cmap_acc
	CMAP energy accumulation masks.

const uint *	infr14_acc
	Inferred 1:4 interaction energy accumulation masks.