atominfo.h File Reference

#include <cstdint>
#include <vector>

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Description

This file makes declarations used for storing bitfields describing each atom so that other modules can efficiently process them.

Classes
struct	gmx::AtomInfoWithinMoleculeBlock
	Contains information about each atom in a molecule block of the global topology. More...

Variables
static constexpr int32_t	gmx::sc_atomInfo_EnergyGroupIdMask = 0b11111111
	The first 8 bits are reserved for energy-group ID.
static constexpr int32_t	gmx::sc_atomInfo_FreeEnergyPerturbation = 1 << 8
	Constants whose bit describes a property of an atom in AtomInfoWithinMoleculeBlock.atomInfo. More...
static constexpr int32_t	gmx::sc_atomInfo_HasPerturbedCharge = 1 << 9
static constexpr int32_t	gmx::sc_atomInfo_Exclusion = 1 << 10
static constexpr int32_t	gmx::sc_atomInfo_Constraint = 1 << 11
static constexpr int32_t	gmx::sc_atomInfo_Settle = 1 << 12
static constexpr int32_t	gmx::sc_atomInfo_BondCommunication = 1 << 13
static constexpr int32_t	gmx::sc_atomInfo_HasVdw = 1 << 14
static constexpr int32_t	gmx::sc_atomInfo_HasCharge = 1 << 15
static constexpr int32_t	gmx::sc_atomInfo_IsFillerParticle = 1 << 16