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simplify and avoid segfault without pair style

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This commit is contained in:
Axel Kohlmeyer
2023-03-16 18:32:54 -04:00
parent 5e6004961d
commit bf94448843
1 changed files with 5 additions and 5 deletions
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10
src/EXTRA-FIX/fix_efield_tip4p.cpp
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@ -46,6 +46,7 @@ void FixEfieldTIP4P::init()
if (atom->tag_enable == 0) error->all(FLERR, "Fix efield/tip4p requires atom IDs"); if (atom->tag_enable == 0) error->all(FLERR, "Fix efield/tip4p requires atom IDs");
if (!atom->q_flag) error->all(FLERR, "Fix efield/tip4p requires atom attribute q"); if (!atom->q_flag) error->all(FLERR, "Fix efield/tip4p requires atom attribute q");
if (!force->pair) error->all(FLERR, "A TIP4P pair style must be defined fix efield/tip4p");
int itmp; int itmp;
double *p_qdist = (double *) force->pair->extract("qdist", itmp); double *p_qdist = (double *) force->pair->extract("qdist", itmp);
@ -60,13 +61,12 @@ void FixEfieldTIP4P::init()
int typeA = *p_typeA; int typeA = *p_typeA;
int typeB = *p_typeB; int typeB = *p_typeB;
if (force->angle == nullptr || force->bond == nullptr || force->angle->setflag == nullptr || if (!force->angle || !force->bond || !force->angle->setflag || !force->bond->setflag)
force->bond->setflag == nullptr) error->all(FLERR, "Bond and angle potentials must be defined for fix efield/tip4p");
error->all(FLERR, "Bond and angle potentials must be defined for compute {}", style);
if ((typeA < 1) || (typeA > atom->nangletypes) || (force->angle->setflag[typeA] == 0)) if ((typeA < 1) || (typeA > atom->nangletypes) || (force->angle->setflag[typeA] == 0))
error->all(FLERR, "Bad TIP4P angle type for compute {}", style); error->all(FLERR, "Bad TIP4P angle type for fix efield/tip4p");
if ((typeB < 1) || (typeB > atom->nbondtypes) || (force->bond->setflag[typeB] == 0)) if ((typeB < 1) || (typeB > atom->nbondtypes) || (force->bond->setflag[typeB] == 0))
error->all(FLERR, "Bad TIP4P bond type for PPPM/TIP4P"); error->all(FLERR, "Bad TIP4P bond type for fix efield/tip4p");
// determine alpha parameter // determine alpha parameter