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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2996 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-07-21 15:00:56 +00:00
parent 1bd17c65d2
commit 08577f42a7
16 changed files with 75 additions and 17 deletions
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13
src/fix_shake.cpp
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@ -43,12 +43,14 @@ using namespace LAMMPS_NS;
FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
virial_flag = 1;
MPI_Comm_rank(world,&me);
MPI_Comm_size(world,&nprocs);
PI = 4.0*atan(1.0);
virial_flag = 1;
create_attribute = 1;
// error check
if (atom->molecular == 0)
@ -2176,6 +2178,15 @@ void FixShake::copy_arrays(int i, int j)
}
}
/* ----------------------------------------------------------------------
initialize one atom's array values, called when atom is created
------------------------------------------------------------------------- */
void FixShake::set_arrays(int i)
{
shake_flag[i] = 0;
}
/* ----------------------------------------------------------------------
pack values in local atom-based arrays for exchange with another proc
------------------------------------------------------------------------- */