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use a hard error instead of changing settings without updating the underlying data structures controlled by it

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This commit is contained in:
Axel Kohlmeyer
2020-06-30 16:33:32 -04:00
parent ad38b5d306
commit 19ee89fa10
1 changed files with 1 additions and 21 deletions
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22
src/USER-CGDNA/bond_oxdna_fene.cpp
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@ -328,29 +328,9 @@ void BondOxdnaFene::coeff(int narg, char **arg)
void BondOxdnaFene::init_style()
{
/* special bonds have to be lj = 0 1 1 and coul = 1 1 1 to exclude
the ss excluded volume interaction between nearest neighbors */
force->special_lj[1] = 0.0;
force->special_lj[2] = 1.0;
force->special_lj[3] = 1.0;
force->special_coul[1] = 1.0;
force->special_coul[2] = 1.0;
force->special_coul[3] = 1.0;
fprintf(screen,"Finding 1-2 1-3 1-4 neighbors ...\n"
" Special bond factors lj: %-10g %-10g %-10g\n"
" Special bond factors coul: %-10g %-10g %-10g\n",
force->special_lj[1],force->special_lj[2],force->special_lj[3],
force->special_coul[1],force->special_coul[2],force->special_coul[3]);
if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0 ||
force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 || force->special_coul[3] != 1.0)
{
if (comm->me == 0)
error->warning(FLERR,"Use special bonds lj = 0,1,1 and coul = 1,1,1 with bond style oxdna/fene");
}
error->all(FLERR,"Must use 'special_bonds lj 0 1 1 coul 1 1 1' with bond style oxdna/fene");
}
/* ---------------------------------------------------------------------- */