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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8867 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-10-02 20:11:58 +00:00
parent 9f8c6721d0
commit f47d2a82b6
6 changed files with 56 additions and 8 deletions
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23
src/kspace.cpp
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@ -32,6 +32,7 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
energy = 0.0;
virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0;
ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = proxyflag = 0;
compute_flag = 1;
group_group_enable = 0;
@ -131,6 +132,28 @@ void KSpace::compute_dummy(int eflag, int vflag)
eflag_atom = vflag_atom = 0;
}
/* ----------------------------------------------------------------------
check that pair style is compatible with long-range solver
------------------------------------------------------------------------- */
void KSpace::pair_check()
{
if (force->pair == NULL)
error->all(FLERR,"KSpace solver requires a pair style");
if (ewaldflag && force->pair->ewaldflag == 0)
error->all(FLERR,"KSpace style is incompatible with Pair style");
if (pppmflag && force->pair->pppmflag == 0)
error->all(FLERR,"KSpace style is incompatible with Pair style");
if (msmflag && force->pair->msmflag == 0)
error->all(FLERR,"KSpace style is incompatible with Pair style");
if (dispersionflag && force->pair->dispersionflag == 0)
error->all(FLERR,"KSpace style is incompatible with Pair style");
if (tip4pflag && force->pair->tip4pflag == 0)
error->all(FLERR,"KSpace style is incompatible with Pair style");
if (proxyflag && force->pair->proxyflag == 0)
error->all(FLERR,"KSpace style is incompatible with Pair style");
}
/* ----------------------------------------------------------------------
setup for energy, virial computation
see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)