nonbonded_interaction_data.hpp File Reference

Various procedures concerning interactions between particles. More...

#include <config/config.hpp>
#include "TabulatedPotential.hpp"
#include "system/Leaf.hpp"
#include <utils/index.hpp>
#include <utils/math/int_pow.hpp>
#include <algorithm>
#include <cassert>
#include <cmath>
#include <memory>
#include <vector>

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Classes
struct	LJ_Parameters
	Lennard-Jones with shift. More...
struct	WCA_Parameters
	WCA potential. More...
struct	LJGen_Parameters
	Generic Lennard-Jones with shift. More...
struct	SmoothStep_Parameters
	smooth step potential More...
struct	Hertzian_Parameters
	Hertzian potential. More...
struct	Gaussian_Parameters
	Gaussian potential. More...
struct	BMHTF_Parameters
	BMHTF NaCl potential. More...
struct	Morse_Parameters
	Morse potential. More...
struct	Buckingham_Parameters
	Buckingham potential. More...
struct	SoftSphere_Parameters
	soft-sphere potential More...
struct	Hat_Parameters
	hat potential More...
struct	LJcos_Parameters
	Lennard-Jones+Cos potential. More...
struct	LJcos2_Parameters
	Lennard-Jones with a different Cos potential. More...
struct	GayBerne_Parameters
	Gay-Berne potential. More...
struct	Thole_Parameters
	Thole potential. More...
struct	DPDParameters
	DPD potential. More...
struct	DPD_Parameters
struct	IA_parameters
	Parameters for non-bonded interactions. More...
class	InteractionsNonBonded

Enumerations
enum class	PairPotential : unsigned {   LennardJones = 0 , WCA , LennardJonesGeneric , SmoothStep ,   Hertzian , Gaussian , BMHTF , Buckingham ,   Morse , SoftSphere , Hat , LJCos ,   LJCos2 , Tabulated , GayBerne , DPD }
	Bit positions in IA_parameters::active_pair_mask. More...

Functions
constexpr unsigned	pair_potential_bit (PairPotential p)
	Bitmask for a pair potential.

Detailed Description

Various procedures concerning interactions between particles.

Definition in file nonbonded_interaction_data.hpp.

Enumeration Type Documentation

PairPotential

enum class PairPotential : unsigned

strong

Bit positions in IA_parameters::active_pair_mask.

Each enumerator corresponds to one short-range pair potential (central-radial, orientation-dependent, or thermostat-coupled) configurable per type pair. A bit is set iff the potential's own cutoff / activation guard could possibly fire for this type pair (i.e. it is not in its default/inactive state). Populated exclusively by InteractionsNonBonded::recalc_maximal_cutoffs() — never set elsewhere, so it cannot drift from max_cut.

Enumerator
LennardJones
WCA
LennardJonesGeneric
SmoothStep
Hertzian
Gaussian
BMHTF
Buckingham
Morse
SoftSphere
Hat
LJCos
LJCos2
Tabulated
GayBerne
DPD

Definition at line 285 of file nonbonded_interaction_data.hpp.

Function Documentation

pair_potential_bit()

constexpr unsigned pair_potential_bit ( PairPotential  p )

constexpr

Bitmask for a pair potential.

Definition at line 305 of file nonbonded_interaction_data.hpp.

Referenced by calc_central_radial_energy(), calc_central_radial_force(), consider(), dpd_active(), and gay_berne_configured().