Gromacs
2026.0-dev-20241204-d69d709
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#include <gromacs/selection/selmethod.h>
Evaluation context for selection methods.
This structure encapsulates common parameters passed to selection method evaluation functions. The contained values describe the evaluation context, i.e., the topology and the current trajectory frame.
Public Member Functions | |
SelMethodEvalContext (const gmx_mtop_t *top, t_trxframe *fr, const t_pbc *pbc) | |
Initializes the context with given values. | |
Public Attributes | |
const gmx_mtop_t * | top_ |
Topology. More... | |
t_trxframe * | fr_ |
Trajectory frame. More... | |
const t_pbc * | pbc_ |
Periodic boundary condition information. More... | |
t_trxframe* gmx::SelMethodEvalContext::fr_ |
Trajectory frame.
For static methods that are evaluated based on topology information alone, this is NULL
.
const t_pbc* gmx::SelMethodEvalContext::pbc_ |
Periodic boundary condition information.
Can be NULL
, in which case PBC should not be used.
const gmx_mtop_t* gmx::SelMethodEvalContext::top_ |
Topology.
Can be NULL if SMETH_REQTOP or SMETH_REQMASS is not set for the method.