ICODE-ADC/lammps
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fix initialization bugs

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This commit is contained in:
Axel Kohlmeyer
2022-04-22 13:52:15 -04:00
parent 1568974e8e
commit fec5538d3c
1 changed files with 5 additions and 2 deletions
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7
src/fix_adapt.cpp
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@ -44,8 +44,9 @@ enum{DIAMETER,CHARGE};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
nadapt(0), id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr) Fix(lmp, narg, arg), nadapt(0), anypair(0), anybond(0), anyangle(0),
id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr)
{ {
if (narg < 5) error->all(FLERR,"Illegal fix adapt command"); if (narg < 5) error->all(FLERR,"Illegal fix adapt command");
nevery = utils::inumeric(FLERR,arg[3],false,lmp); nevery = utils::inumeric(FLERR,arg[3],false,lmp);
@ -329,6 +330,7 @@ void FixAdapt::init()
anypair = 0; anypair = 0;
anybond = 0; anybond = 0;
anyangle = 0;
for (int m = 0; m < nadapt; m++) { for (int m = 0; m < nadapt; m++) {
Adapt *ad = &adapt[m]; Adapt *ad = &adapt[m];
@ -748,6 +750,7 @@ void FixAdapt::restore_settings()
if (anypair) force->pair->reinit(); if (anypair) force->pair->reinit();
if (anybond) force->bond->reinit(); if (anybond) force->bond->reinit();
if (anyangle) force->angle->reinit();
if (chgflag && force->kspace) force->kspace->qsum_qsq(); if (chgflag && force->kspace) force->kspace->qsum_qsq();
} }