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use correct style in error messages

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This commit is contained in:
Axel Kohlmeyer
2024-09-02 20:49:41 -04:00
parent 6aa592d286
commit e763f9e052
2 changed files with 12 additions and 30 deletions
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18
src/EXTRA-MOLECULE/pair_hbond_dreiding_lj_angleoffset.cpp
View File

@ -408,14 +408,14 @@ void PairHbondDreidingLJangleoffset::init_style()
// and computing forces on A,H which may be on different procs
if (atom->molecular == Atom::ATOMIC)
error->all(FLERR,"Pair style hbond/dreiding requires molecular system");
error->all(FLERR,"Pair style hbond/dreiding/lj/angleoffset requires molecular system");
if (atom->tag_enable == 0)
error->all(FLERR,"Pair style hbond/dreiding requires atom IDs");
error->all(FLERR,"Pair style hbond/dreiding/lj/angleoffset requires atom IDs");
if (atom->map_style == Atom::MAP_NONE)
error->all(FLERR,"Pair style hbond/dreiding requires an atom map, "
error->all(FLERR,"Pair style hbond/dreiding/lj/angleoffset requires an atom map, "
"see atom_modify");
if (force->newton_pair == 0)
error->all(FLERR,"Pair style hbond/dreiding requires newton pair on");
error->all(FLERR,"Pair style hbond/dreiding/lj/angleoffset requires newton pair on");
// set donor[M]/acceptor[M] if any atom of type M is a donor/acceptor
@ -431,7 +431,7 @@ void PairHbondDreidingLJangleoffset::init_style()
acceptor[j] = 1;
}
if (!anyflag) error->all(FLERR,"No pair hbond/dreiding coefficients set");
if (!anyflag) error->all(FLERR,"No pair hbond/dreiding/lj/angleoffset coefficients set");
// set additional param values
// offset is for LJ only, angle term is not included
@ -441,14 +441,6 @@ void PairHbondDreidingLJangleoffset::init_style()
params[m].lj2 = 60.0*params[m].epsilon*pow(params[m].sigma,10.0);
params[m].lj3 = 5.0*params[m].epsilon*pow(params[m].sigma,12.0);
params[m].lj4 = 6.0*params[m].epsilon*pow(params[m].sigma,10.0);
/*
if (offset_flag) {
double ratio = params[m].sigma / params[m].cut_outer;
params[m].offset = params[m].epsilon *
((2.0*pow(ratio,9.0)) - (3.0*pow(ratio,6.0)));
} else params[m].offset = 0.0;
*/
}
// full neighbor list request

24
src/EXTRA-MOLECULE/pair_hbond_dreiding_morse_angleoffset.cpp
View File

@ -282,8 +282,7 @@ void PairHbondDreidingMorseAngleoffset::coeff(int narg, char **arg)
if (nparams == maxparam) {
maxparam += CHUNK;
params = (Param *) memory->srealloc(params, maxparam*sizeof(Param),
"pair:params");
params = (Param *) memory->srealloc(params, maxparam*sizeof(Param),"pair:params");
// make certain all addional allocated storage is initialized
// to avoid false positives when checking with valgrind
@ -301,8 +300,7 @@ void PairHbondDreidingMorseAngleoffset::coeff(int narg, char **arg)
params[nparams].cut_outersq = cut_outer_one*cut_outer_one;
params[nparams].cut_angle = cut_angle_one;
params[nparams].angle_offset = angle_offset_one;
params[nparams].denom_vdw =
(params[nparams].cut_outersq-params[nparams].cut_innersq) *
params[nparams].denom_vdw = (params[nparams].cut_outersq-params[nparams].cut_innersq) *
(params[nparams].cut_outersq-params[nparams].cut_innersq) *
(params[nparams].cut_outersq-params[nparams].cut_innersq);
@ -333,14 +331,14 @@ void PairHbondDreidingMorseAngleoffset::init_style()
// and computing forces on A,H which may be on different procs
if (atom->molecular == Atom::ATOMIC)
error->all(FLERR,"Pair style hbond/dreiding requires molecular system");
error->all(FLERR,"Pair style hbond/dreiding/morse/angleoffset requires molecular system");
if (atom->tag_enable == 0)
error->all(FLERR,"Pair style hbond/dreiding requires atom IDs");
error->all(FLERR,"Pair style hbond/dreiding/morse/angleoffset requires atom IDs");
if (atom->map_style == Atom::MAP_NONE)
error->all(FLERR,"Pair style hbond/dreiding requires an atom map, "
error->all(FLERR,"Pair style hbond/dreiding/morse/angleoffset requires an atom map, "
"see atom_modify");
if (force->newton_pair == 0)
error->all(FLERR,"Pair style hbond/dreiding requires newton pair on");
error->all(FLERR,"Pair style hbond/dreiding/morse/angleoffset requires newton pair on");
// set donor[M]/acceptor[M] if any atom of type M is a donor/acceptor
@ -356,21 +354,13 @@ void PairHbondDreidingMorseAngleoffset::init_style()
acceptor[j] = 1;
}
if (!anyflag) error->all(FLERR,"No pair hbond/dreiding coefficients set");
if (!anyflag) error->all(FLERR,"No pair hbond/dreiding/morse/angleoffset coefficients set");
// set additional param values
// offset is for Morse only, angle term is not included
for (int m = 0; m < nparams; m++) {
params[m].morse1 = 2.0*params[m].d0*params[m].alpha;
/*
if (offset_flag) {
double alpha_dr = -params[m].alpha * (params[m].cut - params[m].r0);
params[m].offset = params[m].d0 *
((exp(2.0*alpha_dr)) - (2.0*exp(alpha_dr)));
} else params[m].offset = 0.0;
*/
}
// full neighbor list request