Gromacs  2025.2
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Classes | Variables
atominfo.h File Reference
#include <cstdint>
#include <vector>
+ Include dependency graph for atominfo.h:
+ This graph shows which files directly or indirectly include this file:

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