Gromacs
2019-beta2
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Class to handle the work of setting and doing an energy evaluation.
This class is a mere aggregate of parameters to pass to evaluate an energy, so that future changes to names and types of them consume less time when refactoring other code.
Aggregate initialization is used, for which the chief risk is that if a member is added at the end and not all initializer lists are updated, then the member will be value initialized, which will typically mean initialization to zero.
We only want to construct one of these with an initializer list, so we explicitly delete the default constructor.
Public Member Functions | |
void | run (em_state_t *ems, rvec mu_tot, tensor vir, tensor pres, int64_t count, gmx_bool bFirst) |
We only intend to construct such objects with an initializer list. More... | |
Public Attributes | |
FILE * | fplog |
Handles logging (deprecated). | |
const gmx::MDLogger & | mdlog |
Handles logging. | |
const t_commrec * | cr |
Handles communication. | |
const gmx_multisim_t * | ms |
Coordinates multi-simulations. | |
gmx_mtop_t * | top_global |
Holds the simulation topology. | |
gmx_localtop_t * | top |
Holds the domain topology. | |
t_inputrec * | inputrec |
User input options. | |
t_nrnb * | nrnb |
Manages flop accounting. | |
gmx_wallcycle_t | wcycle |
Manages wall cycle accounting. | |
gmx_global_stat_t | gstat |
Coordinates global reduction. | |
gmx_vsite_t * | vsite |
Handles virtual sites. | |
gmx::Constraints * | constr |
Handles constraints. | |
t_fcdata * | fcd |
Handles strange things. | |
t_graph * | graph |
Molecular graph for SHAKE. | |
gmx::MDAtoms * | mdAtoms |
Per-atom data for this domain. | |
t_forcerec * | fr |
Handles how to calculate the forces. | |
gmx_enerdata_t * | enerd |
Stores the computed energies. | |
void anonymous_namespace{minimize.cpp}::EnergyEvaluator::run | ( | em_state_t * | ems, |
rvec | mu_tot, | ||
tensor | vir, | ||
tensor | pres, | ||
int64_t | count, | ||
gmx_bool | bFirst | ||
) |
We only intend to construct such objects with an initializer list.
Evaluates an energy on the state in ems
.