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39 #ifndef _calc_verletbuf_h
40 #define _calc_verletbuf_h
41 #include "visibility.h"
46 int cluster_size_i; /* Cluster pair-list i-cluster size atom count */
47 int cluster_size_j; /* Cluster pair-list j-cluster size atom count */
48 } verletbuf_list_setup_t;
51 /* Sets the pair-list setup assumed for the current Gromacs configuration.
52 * The setup with smallest cluster sizes is return, such that the Verlet
53 * buffer size estimated with this setup will be conservative.
55 GMX_LIBGMXPREPROCESS_EXPORT
56 void verletbuf_get_list_setup(gmx_bool bGPU,
57 verletbuf_list_setup_t *list_setup);
60 /* Calculate the non-bonded pair-list buffer size for the Verlet list
61 * based on the particle masses, temperature, LJ types, charges
62 * and constraints as well as the non-bonded force behavior at the cut-off.
63 * The target is a maximum energy drift.
64 * Returns the number of non-linear virtual sites. For these it's difficult
65 * to determine their contribution to the drift exaclty, so we approximate.
66 * Returns the pair-list cut-off.
68 GMX_LIBGMXPREPROCESS_EXPORT
69 void calc_verlet_buffer_size(const gmx_mtop_t *mtop,real boxvol,
70 const t_inputrec *ir,real drift_target,
71 const verletbuf_list_setup_t *list_setup,
75 #endif /* _calc_verletbuf_h */