Typically, only a small fraction of these methods are defined for a particular fix. Setmask is mandatory, as it determines when the fix will be invoked during the timestep. Fixes that perform time -integration (nve, nvt, npt) implement initial_integrate and -final_integrate to perform velocity Verlet updates. Fixes that -constrain forces implement post_force. Fixes that perform diagnostics -typically implement end_of_step. For an end_of_step fix, one of your -fix arguments must be the variable "nevery" which is used to determine -when to call the fix. By convention, this is the first argument the -fix defines (after the ID, group-ID, style). +integration (nve, nvt, npt) implement initial_integrate() and +final_integrate() to perform velocity Verlet updates. Fixes that +constrain forces implement post_force(). +
+Fixes that perform diagnostics typically implement end_of_step(). For +an end_of_step fix, one of your fix arguments must be the variable +"nevery" which is used to determine when to call the fix and you must +set this variable in the constructor of your fix. By convention, this +is the first argument the fix defines (after the ID, group-ID, style).
If the fix needs to store information for each atom that persists from timestep to timestep, it can manage that memory and migrate the info diff --git a/doc/Section_modify.txt b/doc/Section_modify.txt index 87acdb5344..3aa6e8f974 100644 --- a/doc/Section_modify.txt +++ b/doc/Section_modify.txt @@ -311,13 +311,15 @@ thermo: compute quantities for thermodynamic output :tb(s=:) Typically, only a small fraction of these methods are defined for a particular fix. Setmask is mandatory, as it determines when the fix will be invoked during the timestep. Fixes that perform time -integration ({nve}, {nvt}, {npt}) implement initial_integrate and -final_integrate to perform velocity Verlet updates. Fixes that -constrain forces implement post_force. Fixes that perform diagnostics -typically implement end_of_step. For an end_of_step fix, one of your -fix arguments must be the variable "nevery" which is used to determine -when to call the fix. By convention, this is the first argument the -fix defines (after the ID, group-ID, style). +integration ({nve}, {nvt}, {npt}) implement initial_integrate() and +final_integrate() to perform velocity Verlet updates. Fixes that +constrain forces implement post_force(). + +Fixes that perform diagnostics typically implement end_of_step(). For +an end_of_step fix, one of your fix arguments must be the variable +"nevery" which is used to determine when to call the fix and you must +set this variable in the constructor of your fix. By convention, this +is the first argument the fix defines (after the ID, group-ID, style). If the fix needs to store information for each atom that persists from timestep to timestep, it can manage that memory and migrate the info