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atominfo.h File Reference
#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 int64_t gmx::sc_atomInfo_EnergyGroupIdMask = 0b11111111
 The first 8 bits are reserved for energy-group ID.
 
static constexpr int64_t gmx::sc_atomInfo_FreeEnergyPerturbation = 1 << 15
 Constants whose bit describes a property of an atom in AtomInfoWithinMoleculeBlock.atomInfo. More...
 
static constexpr int64_t gmx::sc_atomInfo_HasPerturbedChargeIn14Interaction = 1 << 16
 
static constexpr int64_t gmx::sc_atomInfo_Exclusion = 1 << 17
 
static constexpr int64_t gmx::sc_atomInfo_Constraint = 1 << 20
 
static constexpr int64_t gmx::sc_atomInfo_Settle = 1 << 21
 
static constexpr int64_t gmx::sc_atomInfo_BondCommunication = 1 << 22
 
static constexpr int64_t gmx::sc_atomInfo_HasVdw = 1 << 23
 
static constexpr int64_t gmx::sc_atomInfo_HasCharge = 1 << 24