Commit bebd120a authored by sjplimp's avatar sjplimp
Browse files

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@825 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 47ab6ced
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+20 −3
Original line number Diff line number Diff line
@@ -313,6 +313,7 @@ int FixPOEMS::setmask()
  int mask = 0;
  mask |= INITIAL_INTEGRATE;
  mask |= FINAL_INTEGRATE;
  mask |= PRE_NEIGHBOR;
  mask |= POST_FORCE;
  mask |= INITIAL_INTEGRATE_RESPA;
  mask |= FINAL_INTEGRATE_RESPA;
@@ -806,6 +807,22 @@ void FixPOEMS::final_integrate_respa(int ilevel)
  final_integrate();
}

/* ----------------------------------------------------------------------
   remap xcm of each rigid body back into periodic simulation box
   done during pre_neighbor so will be after call to pbc()
     and after fix_deform::pre_exchange() may have flipped box
   if don't do this, then atoms of a body which drifts far away
     from a triclinic box will be remapped back into box
     with huge displacements when the box tilt changes via set_x() 
   NOTE: cannot do this by changing xcm of each body in cluster
         or even 1st body in cluster
	 b/c POEMS library does not see xcm but only sets xcm
	 so remap needs to be coordinated with POEMS library
	 thus this routine does nothing for now
------------------------------------------------------------------------- */

void FixPOEMS::pre_neighbor() {}

/* ----------------------------------------------------------------------
   count # of degrees-of-freedom removed by fix_poems for atoms in igroup 
------------------------------------------------------------------------- */
@@ -861,9 +878,9 @@ int FixPOEMS::dof(int igroup)
   flag = 0/1 means map from box to lamda coords or vice versa
   NOTE: cannot do this by changing xcm of each body in cluster
         or even 1st body in cluster
	 b/c POEMS does not see xcm but only sets xcm
	 so dilation needs to be coordinated with POEMS
	 this routine does nothing for now
	 b/c POEMS library does not see xcm but only sets xcm
	 so deform needs to be coordinated with POEMS library
	 thus this routine does nothing for now
------------------------------------------------------------------------- */

void FixPOEMS::deform(int flag) {}
+1 −0
Original line number Diff line number Diff line
@@ -38,6 +38,7 @@ class FixPOEMS : public Fix {
  int pack_exchange(int, double *);
  int unpack_exchange(int, double *);

  void pre_neighbor();
  int dof(int);
  void deform(int);