Stores host-side Lennard-Jones pair tables and per-atom type indices. More...

#include <CharmmParameters.h>

Public Member Functions
	VdwParamsAndTypes (const std::vector< float > &vdwParams, const std::vector< float > &vdw14Params, const std::vector< int > &vdwTypes, const std::vector< int > &vdw14Types)
	Constructs packed Lennard-Jones data by copying all inputs.

Public Attributes
std::vector< float >	vdwParams

std::vector< int >	vdwTypes

Detailed Description

Stores host-side Lennard-Jones pair tables and per-atom type indices.

For N distinct PSF atom types, both coefficient arrays contain N * (N + 1) floats. Distinct types are assigned ascending lexicographic indices. Pair (i, j), where 0 <= j <= i < N, starts at float offset 2 * (i * (i + 1) / 2 + j) and stores [C6, C12], with units [kcal mol^-1 angstrom^6, kcal mol^-1 angstrom^12]. vdwTypes and vdw14Types contain one zero-based type index per PSF atom; the current implementation produces identical type-index arrays.

All storage is owned host memory. ForceManager later copies these arrays to the direct-space CUDA force object.

Constructor & Destructor Documentation

◆ VdwParamsAndTypes()

VdwParamsAndTypes::VdwParamsAndTypes	(	const std::vector< float > &	vdwParams,
		const std::vector< float > &	vdw14Params,
		const std::vector< int > &	vdwTypes,
		const std::vector< int > &	vdw14Types
	)

inline

Constructs packed Lennard-Jones data by copying all inputs.

Parameters

[in]	vdwParams	Flattened regular `[C6, C12]` pair table in `[kcal mol^-1 angstrom^6, kcal mol^-1 angstrom^12]` units.
[in]	vdw14Params	Flattened 1-4 `[C6, C12]` pair table in the same units.
[in]	vdwTypes	Per-atom regular type indices.
[in]	vdw14Types	Per-atom 1-4 type indices.

Postcondition: The object owns independent copies of all four inputs.

Exceptions

std::bad_alloc If copying the host arrays requires an allocation that fails.

Note: The constructor does not validate lengths or type indices.

Member Data Documentation

◆ vdwParams

std::vector<float> VdwParamsAndTypes::vdwParams

Stores regular and 1-4 flattened pair coefficients in [C6, C12] order.

◆ vdwTypes

std::vector<int> VdwParamsAndTypes::vdwTypes

Stores regular and 1-4 zero-based type indices for every PSF atom.