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initialized all pointers to null in initializer list

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This commit is contained in:
Axel Kohlmeyer
2023-06-14 03:18:37 -04:00
parent 8984b89feb
commit 6f69e5ae02
1 changed files with 15 additions and 24 deletions
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39
src/REPLICA/fix_pimd_langevin.cpp
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@ -64,31 +64,23 @@ enum { SINGLE_PROC, MULTI_PROC };
/* ---------------------------------------------------------------------- */
FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), random(nullptr), c_pe(nullptr), c_press(nullptr)
Fix(lmp, narg, arg), mass(nullptr), plansend(nullptr), planrecv(nullptr), tagsend(nullptr),
tagrecv(nullptr), bufsend(nullptr), bufrecv(nullptr), bufbeads(nullptr), bufsorted(nullptr),
bufsortedall(nullptr), outsorted(nullptr), buftransall(nullptr), bufsendall(nullptr),
bufrecvall(nullptr), tagsendall(nullptr), tagrecvall(nullptr), counts(nullptr),
displacements(nullptr), lam(nullptr), M_x2xp(nullptr), M_xp2x(nullptr), M_f2fp(nullptr),
M_fp2f(nullptr), modeindex(nullptr), tau_k(nullptr), c1_k(nullptr), c2_k(nullptr),
_omega_k(nullptr), Lan_s(nullptr), Lan_c(nullptr), , random(nullptr), xc(nullptr),
xcall(nullptr), x_unwrap(nullptr), id_pe(nullptr), id_press(nullptr), c_pe(nullptr),
c_press(nullptr)
{
restart_global = 1;
time_integrate = 1;
tagsend = tagrecv = nullptr;
bufsend = bufrecv = nullptr;
bufsendall = bufrecvall = nullptr;
bufsorted = bufsortedall = nullptr;
outsorted = buftransall = nullptr;
ntotal = 0;
maxlocal = maxunwrap = maxxc = 0;
bufbeads = nullptr;
x_unwrap = xc = nullptr;
xcall = nullptr;
counts = nullptr;
sizeplan = 0;
plansend = planrecv = nullptr;
M_x2xp = M_xp2x = M_f2fp = M_fp2f = nullptr;
lam = nullptr;
modeindex = nullptr;
mass = nullptr;
method = NMPIMD;
ensemble = NVT;
@ -97,6 +89,7 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
barostat = BZP;
fmass = 1.0;
np = universe->nworlds;
inverse_np = 1.0 / np;
sp = 1.0;
temp = 298.15;
Lan_temp = 298.15;
@ -155,8 +148,8 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
pstat_flag = 1;
} else
error->universe_all(FLERR,
"Unknown ensemble parameter for fix pimd/langevin. Only nve, nvt, nph, and npt "
"ensembles are supported!");
"Unknown ensemble parameter for fix pimd/langevin. Only nve, nvt, nph, "
"and npt ensembles are supported!");
} else if (strcmp(arg[i], "fmass") == 0) {
fmass = utils::numeric(FLERR, arg[i + 1], false, lmp);
if (fmass < 0.0 || fmass > np)
@ -170,10 +163,9 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[i + 1], "normal") == 0)
fmmode = NORMAL;
else
error->universe_all(
FLERR,
"Unknown fictitious mass mode for fix pimd/langevin. Only physical mass and "
"normal mode mass are supported!");
error->universe_all(FLERR,
"Unknown fictitious mass mode for fix pimd/langevin. Only physical "
"mass and normal mode mass are supported!");
} else if (strcmp(arg[i], "scale") == 0) {
pilescale = utils::numeric(FLERR, arg[i + 1], false, lmp);
if (pilescale < 0.0)
@ -409,7 +401,6 @@ void FixPIMDLangevin::init()
// prepare the constants
masstotal = group->mass(igroup);
inverse_np = 1.0 / np;
double planck;
if (strcmp(update->unit_style, "lj") == 0) {