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Merge branch 'master' into symbolic-atom-constants

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This commit is contained in:
Axel Kohlmeyer
2020-09-15 17:44:31 -04:00
parent 618b08dcfc cebf6d33ba
commit 0f6a34775c
1186 changed files with 8448 additions and 8360 deletions
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40
src/REPLICA/fix_hyper_local.cpp
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@ -47,10 +47,10 @@ enum{IGNORE,WARN,ERROR};
/* ---------------------------------------------------------------------- */
FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) :
FixHyper(lmp, narg, arg), blist(NULL), biascoeff(NULL), numbond(NULL),
maxhalf(NULL), eligible(NULL), maxhalfstrain(NULL), old2now(NULL),
tagold(NULL), xold(NULL), maxstrain(NULL), maxstrain_domain(NULL),
biasflag(NULL), bias(NULL), cpage(NULL), clist(NULL), numcoeff(NULL)
FixHyper(lmp, narg, arg), blist(nullptr), biascoeff(nullptr), numbond(nullptr),
maxhalf(nullptr), eligible(nullptr), maxhalfstrain(nullptr), old2now(nullptr),
tagold(nullptr), xold(nullptr), maxstrain(nullptr), maxstrain_domain(nullptr),
biasflag(nullptr), bias(nullptr), cpage(nullptr), clist(nullptr), numcoeff(nullptr)
{
// error checks
@ -132,28 +132,28 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) :
// per-atom data structs
maxbond = nblocal = 0;
blist = NULL;
biascoeff = NULL;
blist = nullptr;
biascoeff = nullptr;
allbonds = 0;
maxatom = 0;
maxstrain = NULL;
maxstrain_domain = NULL;
biasflag = NULL;
maxstrain = nullptr;
maxstrain_domain = nullptr;
biasflag = nullptr;
maxlocal = nlocal_old = 0;
numbond = NULL;
maxhalf = NULL;
eligible = NULL;
maxhalfstrain = NULL;
numbond = nullptr;
maxhalf = nullptr;
eligible = nullptr;
maxhalfstrain = nullptr;
maxall = nall_old = 0;
xold = NULL;
tagold = NULL;
old2now = NULL;
xold = nullptr;
tagold = nullptr;
old2now = nullptr;
nbias = maxbias = 0;
bias = NULL;
bias = nullptr;
// data structs for persisting bias coeffs when bond list is reformed
// maxbondperatom = max # of bonds any atom is part of
@ -162,8 +162,8 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) :
maxcoeff = 0;
maxbondperatom = FCCBONDS;
numcoeff = NULL;
clist = NULL;
numcoeff = nullptr;
clist = nullptr;
cpage = new MyPage<HyperOneCoeff>;
cpage->init(maxbondperatom,1024*maxbondperatom,1);
@ -983,7 +983,7 @@ void FixHyperLocal::build_bond_list(int natom)
while (1) {
if (firstflag) break;
for (i = 0; i < nall; i++) numcoeff[i] = 0;
for (i = 0; i < nall; i++) clist[i] = NULL;
for (i = 0; i < nall; i++) clist[i] = nullptr;
cpage->reset();
for (m = 0; m < nblocal; m++) {