Add dynamic pair-list pruning framework

[alexxy/gromacs.git] / src / gromacs / mdlib / calc_verletbuf.h

diff --git a/src/gromacs/mdlib/calc_verletbuf.h b/src/gromacs/mdlib/calc_verletbuf.h
index 1f073ff758578baeac9b962df31000a64bac9437..c494e137ec90a0efd78d9801edf0d2185f50f8d9 100644 (file)
--- a/src/gromacs/mdlib/calc_verletbuf.h
+++ b/src/gromacs/mdlib/calc_verletbuf.h
@@ -78,6 +78,9 @@ void verletbuf_get_list_setup(bool                    makeSimdPairList,
 /* 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.
  * The target is a maximum energy drift of ir->verletbuf_tol.
  * Returns the number of non-linear virtual sites. For these it's difficult
@@ -86,6 +89,8 @@ void verletbuf_get_list_setup(bool                    makeSimdPairList,
  */
 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 verletbuf_list_setup_t *list_setup,
                              int *n_nonlin_vsite,