*/
VerletbufListSetup verletbufGetSafeListSetup(ListSetupType listType);
-/* Calculate the non-bonded pair-list buffer size for the Verlet list
+/* Returns the non-bonded pair-list radius including computed buffer
+ *
+ * Calculate the non-bonded pair-list buffer size for the Verlet list
* based on the particle masses, temperature, LJ types, charges
* and constraints as well as the non-bonded force behavior at the cut-off.
* The pair list update frequency and the list lifetime, which is nstlist-1
* for normal pair-list buffering, are passed separately, as in some cases
* we want an estimate for different values than the ones set in the inputrec.
- * If reference_temperature < 0, the maximum coupling temperature will be used.
+ * If referenceTemperature < 0, the maximum coupling temperature will be used.
* The target is a maximum average energy jump per atom of
- * ir->verletbuf_tol*nstlist*ir->delta_t over the lifetime of the list.
- * Returns the number of non-linear virtual sites. For these it's difficult
- * to determine their contribution to the drift exaclty, so we approximate.
- * Returns the pair-list cut-off.
+ * inputrec.verletbuf_tol*nstlist*inputrec.delta_t over the lifetime of the list.
+ *
+ * \note For non-linear virtual sites it can be problematic to determine their
+ * contribution to the drift exaclty, so we approximate.
+ *
+ * \param[in] mtop The system topology
+ * \param[in] boxVolume The volume of the unit cell
+ * \param[in] inputrec The input record
+ * \param[in] nstlist The pair list update frequency in steps (is not taken from \p inputrec)
+ * \param[in] listLifetime The lifetime of the pair-list, usually nstlist-1, but could be different for dynamic pruning
+ * \param[in] referenceTemperature The reference temperature for the ensemble
+ * \param[in] listSetup The pair-list setup
+ * \returns The computed pair-list radius including buffer
*/
-void calc_verlet_buffer_size(const gmx_mtop_t *mtop, real boxvol,
- const t_inputrec *ir,
- int nstlist,
- int list_lifetime,
- real reference_temperature,
- const VerletbufListSetup *list_setup,
- int *n_nonlin_vsite,
- real *rlist);
+real
+calcVerletBufferSize(const gmx_mtop_t &mtop,
+ real boxVolume,
+ const t_inputrec &inputrec,
+ int nstlist,
+ int listLifetime,
+ real referenceTemperature,
+ const VerletbufListSetup &listSetup);
/* Convenience type */
using PartitioningPerMoltype = gmx::ArrayRef<const gmx::RangePartitioning>;