Loading doc/Section_modify.html +9 −7 Original line number Diff line number Diff line Loading @@ -324,13 +324,15 @@ derived class. See fix.h for details. <P>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 (<I>nve</I>, <I>nvt</I>, <I>npt</I>) 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 (<I>nve</I>, <I>nvt</I>, <I>npt</I>) implement initial_integrate() and final_integrate() to perform velocity Verlet updates. Fixes that constrain forces implement post_force(). </P> <P>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). </P> <P>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 Loading doc/Section_modify.txt +9 −7 Original line number Diff line number Diff line Loading @@ -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 Loading Loading
doc/Section_modify.html +9 −7 Original line number Diff line number Diff line Loading @@ -324,13 +324,15 @@ derived class. See fix.h for details. <P>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 (<I>nve</I>, <I>nvt</I>, <I>npt</I>) 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 (<I>nve</I>, <I>nvt</I>, <I>npt</I>) implement initial_integrate() and final_integrate() to perform velocity Verlet updates. Fixes that constrain forces implement post_force(). </P> <P>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). </P> <P>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 Loading
doc/Section_modify.txt +9 −7 Original line number Diff line number Diff line Loading @@ -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 Loading
