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type labels for MOLECULE tip4p styles

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This commit is contained in:
Jacob Gissinger
2024-08-06 00:08:11 -04:00
parent 2627d90adf
commit bba2ec9adf
2 changed files with 13 additions and 13 deletions
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14
src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
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@ -426,15 +426,15 @@ void PairLJCutTIP4PCut::settings(int narg, char **arg)
{
if (narg < 6 || narg > 7) error->all(FLERR,"Illegal pair_style command");
typeO = utils::inumeric(FLERR,arg[0],false,lmp);
typeH = utils::inumeric(FLERR,arg[1],false,lmp);
typeB = utils::inumeric(FLERR,arg[2],false,lmp);
typeA = utils::inumeric(FLERR,arg[3],false,lmp);
qdist = utils::numeric(FLERR,arg[4],false,lmp);
typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp);
typeH = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp);
typeB = utils::expand_type_int(FLERR, arg[2], Atom::BOND, lmp);
typeA = utils::expand_type_int(FLERR, arg[3], Atom::ANGLE, lmp);
qdist = utils::numeric(FLERR, arg[4], false, lmp);
cut_lj_global = utils::numeric(FLERR,arg[5],false,lmp);
cut_lj_global = utils::numeric(FLERR, arg[5], false, lmp);
if (narg == 6) cut_coul = cut_lj_global;
else cut_coul = utils::numeric(FLERR,arg[6],false,lmp);
else cut_coul = utils::numeric(FLERR, arg[6], false, lmp);
cut_coulsq = cut_coul * cut_coul;
cut_coulsqplus = (cut_coul + 2.0*qdist) * (cut_coul + 2.0*qdist);

12
src/MOLECULE/pair_tip4p_cut.cpp
View File

@ -375,12 +375,12 @@ void PairTIP4PCut::settings(int narg, char **arg)
{
if (narg != 6) error->all(FLERR,"Illegal pair_style command");
typeO = utils::inumeric(FLERR,arg[0],false,lmp);
typeH = utils::inumeric(FLERR,arg[1],false,lmp);
typeB = utils::inumeric(FLERR,arg[2],false,lmp);
typeA = utils::inumeric(FLERR,arg[3],false,lmp);
qdist = utils::numeric(FLERR,arg[4],false,lmp);
cut_coul = utils::numeric(FLERR,arg[5],false,lmp);
typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp);
typeH = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp);
typeB = utils::expand_type_int(FLERR, arg[2], Atom::BOND, lmp);
typeA = utils::expand_type_int(FLERR, arg[3], Atom::ANGLE, lmp);
qdist = utils::numeric(FLERR, arg[4], false, lmp);
cut_coul = utils::numeric(FLERR, arg[5], false, lmp);
cut_coulsq = cut_coul * cut_coul;
cut_coulsqplus = (cut_coul + 2.0*qdist) * (cut_coul + 2.0*qdist);