struct VerletbufListSetup
{
- int cluster_size_i; /* Cluster pair-list i-cluster size atom count */
- int cluster_size_j; /* Cluster pair-list j-cluster size atom count */
+ int cluster_size_i; /* Cluster pair-list i-cluster size atom count */
+ int cluster_size_j; /* Cluster pair-list j-cluster size atom count */
};
* \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] 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
*/
-real
-calcVerletBufferSize(const gmx_mtop_t &mtop,
- real boxVolume,
- const t_inputrec &inputrec,
- int nstlist,
- int listLifetime,
- real referenceTemperature,
- const VerletbufListSetup &listSetup);
+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>;
*
* Note: This size increases (very slowly) with system size.
*/
-real
-minCellSizeForAtomDisplacement(const gmx_mtop_t &mtop,
- const t_inputrec &ir,
- PartitioningPerMoltype updateGrouping,
- real chanceRequested);
+real minCellSizeForAtomDisplacement(const gmx_mtop_t& mtop,
+ const t_inputrec& ir,
+ PartitioningPerMoltype updateGrouping,
+ real chanceRequested);
/* Struct for unique atom type for calculating the energy drift.
* The atom displacement depends on mass and constraints.
*
* Only exposed here for testing purposes.
*/
-void constrained_atom_sigma2(real kT_fac,
- const atom_nonbonded_kinetic_prop_t *prop,
- real *sigma2_2d,
- real *sigma2_3d);
+void constrained_atom_sigma2(real kT_fac, const atom_nonbonded_kinetic_prop_t* prop, real* sigma2_2d, real* sigma2_3d);
#endif