Commit 79341ac5 authored by sjplimp's avatar sjplimp Committed by GitHub
Browse files

Merge pull request #516 from akohlmey/check-rigid-overlap 

Implement check whether commands or styles try to change cached properties in rigid body integrators
parents 66945294 32b967ed

src/change_box.cpp

+3 −0
Original line number Diff line number Diff line
@@ -316,6 +316,9 @@ void ChangeBox::command(int narg, char **arg) 


    } else if (ops[m].style == REMAP) {



      if (modify->check_rigid_group_overlap(groupbit))

        error->warning(FLERR,"Attempting to remap atoms in rigid bodies");



      // convert atoms to lamda coords, using last box state

      // convert atoms back to box coords, using current box state

      // save current box state

src/delete_atoms.cpp

+15 −6
Original line number Diff line number Diff line
@@ -69,6 +69,15 @@ void DeleteAtoms::command(int narg, char **arg) 
  else if (strcmp(arg[0],"porosity") == 0) delete_porosity(narg,arg);

  else error->all(FLERR,"Illegal delete_atoms command");



  if (allflag) {

    int igroup = group->find("all");

    if ((igroup >= 0) && modify->check_rigid_group_overlap(group->bitmask[igroup]))

      error->warning(FLERR,"Attempting to delete atoms in rigid bodies");

  } else {

    if (modify->check_rigid_list_overlap(dlist))

      error->warning(FLERR,"Attempting to delete atoms in rigid bodies");

  }



  // if allflag = 1, just reset atom->nlocal

  // else delete atoms one by one

src/displace_atoms.cpp

+3 −0
Original line number Diff line number Diff line
@@ -75,6 +75,9 @@ void DisplaceAtoms::command(int narg, char **arg) 
  if (igroup == -1) error->all(FLERR,"Could not find displace_atoms group ID");

  groupbit = group->bitmask[igroup];



  if (modify->check_rigid_group_overlap(groupbit))

    error->warning(FLERR,"Attempting to displace atoms in rigid bodies");



  int style = -1;

  if (strcmp(arg[1],"move") == 0) style = MOVE;

  else if (strcmp(arg[1],"ramp") == 0) style = RAMP;

src/fix_heat.cpp

+5 −1
Original line number Diff line number Diff line
@@ -126,6 +126,10 @@ void FixHeat::init() 
    else error->all(FLERR,"Variable for fix heat is invalid style");

  }



  // check for rigid bodies in region (done here for performance reasons)

  if (modify->check_rigid_region_overlap(groupbit,domain->regions[iregion]))

    error->warning(FLERR,"Cannot apply fix heat to atoms in rigid bodies");



  // cannot have 0 atoms in group



  if (group->count(igroup) == 0)

src/fix_temp_berendsen.cpp

+3 −0
Original line number Diff line number Diff line
@@ -128,6 +128,9 @@ void FixTempBerendsen::init() 
    error->all(FLERR,"Temperature ID for fix temp/berendsen does not exist");

  temperature = modify->compute[icompute];



  if (modify->check_rigid_group_overlap(groupbit))

    error->warning(FLERR,"Cannot thermostat atoms in rigid bodies");



  if (temperature->tempbias) which = BIAS;

  else which = NOBIAS;

}

CRA Git | Maintained and supported by SUSTech CRA and CCSE