Loading doc/src/compute_orientorder_atom.rst +11 −2 Original line number Diff line number Diff line Loading @@ -19,13 +19,14 @@ Syntax .. parsed-literal:: keyword = *cutoff* or *nnn* or *degrees* or *components* keyword = *cutoff* or *nnn* or *degrees* or *components* or *chunksize* *cutoff* value = distance cutoff *nnn* value = number of nearest neighbors *degrees* values = nlvalues, l1, l2,... *wl* value = yes or no *wl/hat* value = yes or no *components* value = ldegree *chunksize* value = number of atoms in each pass Examples """""""" Loading Loading @@ -107,6 +108,14 @@ in conjunction with :doc:`compute coord_atom <compute_coord_atom>` to calculate the ten Wolde's criterion to identify crystal-like particles, as discussed in :ref:`ten Wolde <tenWolde2>`. The optional keyword *chunksize* is only applicable when using the the KOKKOS package and is ignored otherwise. This keyword controls the number of atoms in each pass used to compute the bond-orientational order parameters and is used to avoid running out of memory. For example if there are 4000 atoms in the simulation and the *chunksize* is set to 2000, the parameter calculation will be broken up into two passes. The value of :math:`Q_l` is set to zero for atoms not in the specified compute group, as well as for atoms that have less than *nnn* neighbors within the distance cutoff, unless *nnn* is NULL. Loading Loading @@ -192,7 +201,7 @@ Default The option defaults are *cutoff* = pair style cutoff, *nnn* = 12, *degrees* = 5 4 6 8 10 12 i.e. :math:`Q_4`, :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`, *wl* = no, *wl/hat* = no, and *components* off *wl* = no, *wl/hat* = no, *components* off, and *chunksize* = 2000 ---------- Loading Loading
doc/src/compute_orientorder_atom.rst +11 −2 Original line number Diff line number Diff line Loading @@ -19,13 +19,14 @@ Syntax .. parsed-literal:: keyword = *cutoff* or *nnn* or *degrees* or *components* keyword = *cutoff* or *nnn* or *degrees* or *components* or *chunksize* *cutoff* value = distance cutoff *nnn* value = number of nearest neighbors *degrees* values = nlvalues, l1, l2,... *wl* value = yes or no *wl/hat* value = yes or no *components* value = ldegree *chunksize* value = number of atoms in each pass Examples """""""" Loading Loading @@ -107,6 +108,14 @@ in conjunction with :doc:`compute coord_atom <compute_coord_atom>` to calculate the ten Wolde's criterion to identify crystal-like particles, as discussed in :ref:`ten Wolde <tenWolde2>`. The optional keyword *chunksize* is only applicable when using the the KOKKOS package and is ignored otherwise. This keyword controls the number of atoms in each pass used to compute the bond-orientational order parameters and is used to avoid running out of memory. For example if there are 4000 atoms in the simulation and the *chunksize* is set to 2000, the parameter calculation will be broken up into two passes. The value of :math:`Q_l` is set to zero for atoms not in the specified compute group, as well as for atoms that have less than *nnn* neighbors within the distance cutoff, unless *nnn* is NULL. Loading Loading @@ -192,7 +201,7 @@ Default The option defaults are *cutoff* = pair style cutoff, *nnn* = 12, *degrees* = 5 4 6 8 10 12 i.e. :math:`Q_4`, :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`, *wl* = no, *wl/hat* = no, and *components* off *wl* = no, *wl/hat* = no, *components* off, and *chunksize* = 2000 ---------- Loading
