Unverified Commit 80311891 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #1874 from akohlmey/generalize-box-change-detect 

Refactor handling of box change information from fixes
parents f5733ccd 1430d1cb

doc/src/Errors_messages.rst

+3 −0
Original line number Diff line number Diff line
@@ -5851,6 +5851,9 @@ Doc page with :doc:`WARNING messages <Errors_warnings>` 
   Cannot use the temper command with only one processor partition.  Use

   the -partition command-line option.



*Must not have multiple fixes change box parameter ...*

   Self-explanatory.



*Must read Atoms before Angles*

   The Atoms section of a data file must come before an Angles section.

src/RIGID/fix_rigid_nh.cpp

+4 −0
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@@ -106,6 +106,10 @@ FixRigidNH::FixRigidNH(LAMMPS *lmp, int narg, char **arg) : 
       p_period[0] != p_period[2]))

    error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");



  if (p_flag[0]) box_change |= BOX_CHANGE_X;

  if (p_flag[1]) box_change |= BOX_CHANGE_Y;

  if (p_flag[2]) box_change |= BOX_CHANGE_Z;



  if ((tstat_flag && t_period <= 0.0) ||

      (p_flag[0] && p_period[0] <= 0.0) ||

      (p_flag[1] && p_period[1] <= 0.0) ||

src/RIGID/fix_rigid_nh_small.cpp

+4 −0
Original line number Diff line number Diff line
@@ -120,6 +120,10 @@ FixRigidNHSmall::FixRigidNHSmall(LAMMPS *lmp, int narg, char **arg) : 
       p_period[0] != p_period[2]))

    error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");



  if (p_flag[0]) box_change |= BOX_CHANGE_X;

  if (p_flag[1]) box_change |= BOX_CHANGE_Y;

  if (p_flag[2]) box_change |= BOX_CHANGE_Z;



  if ((tstat_flag && t_period <= 0.0) ||

      (p_flag[0] && p_period[0] <= 0.0) ||

      (p_flag[1] && p_period[1] <= 0.0) ||

src/RIGID/fix_rigid_nph.cpp

+0 −1
Original line number Diff line number Diff line
@@ -33,7 +33,6 @@ FixRigidNPH::FixRigidNPH(LAMMPS *lmp, int narg, char **arg) : 


  scalar_flag = 1;

  restart_global = 1;

  box_change_size = 1;

  extscalar = 1;



  // error checks

src/RIGID/fix_rigid_nph_small.cpp

+0 −1
Original line number Diff line number Diff line
@@ -33,7 +33,6 @@ FixRigidNPHSmall::FixRigidNPHSmall(LAMMPS *lmp, int narg, char **arg) : 


  scalar_flag = 1;

  restart_global = 1;

  box_change_size = 1;

  extscalar = 1;



  // error checks

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