Gromacs
2026.0-dev-20250711-6857db4
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Structure containing compartment-specific data.
Public Attributes | |
int | nMol = 0 |
Number of ion or water molecules detected in this compartment. | |
int | nMolBefore = 0 |
Number of molecules before swapping. | |
int | nMolReq = 0 |
Requested number of molecules in compartment. | |
real | nMolAv = 0._real |
Time-averaged number of molecules matching the compartment conditions. | |
std::vector< int > | nMolPast |
Past molecule counts for time-averaging. | |
std::vector< int > | ind |
Indices to collective array of atoms. | |
std::vector< real > | dist |
Distance of atom to bulk layer, which is normally the center layer of the compartment. | |
int | inflow_net = 0 |
Net inflow of ions into this compartment. | |