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fix issues reported by coverity scan

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This commit is contained in:
Axel Kohlmeyer
2022-04-29 06:49:47 -04:00
parent b2300ba9cb
commit 9c48a75c8e
3 changed files with 14 additions and 31 deletions
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1
lib/atc/LammpsInterface.cpp
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@ -546,6 +546,7 @@ bool LammpsInterface::region_bounds(const char * regionName,
double & xscale, double & yscale, double & zscale) const double & xscale, double & yscale, double & zscale) const
{ {
int iRegion = region_id(regionName); int iRegion = region_id(regionName);
if (iRegion < 0) throw ATC_Error("Unknown region " + to_string(regionName));
xscale = region_xscale(iRegion); xscale = region_xscale(iRegion);
yscale = region_yscale(iRegion); yscale = region_yscale(iRegion);
zscale = region_zscale(iRegion); zscale = region_zscale(iRegion);

1
src/EXTRA-FIX/fix_electron_stopping.cpp
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@ -106,6 +106,7 @@ FixElectronStopping::FixElectronStopping(LAMMPS *lmp, int narg, char **arg) :
FixElectronStopping::~FixElectronStopping() FixElectronStopping::~FixElectronStopping()
{ {
delete[] idregion;
memory->destroy(elstop_ranges); memory->destroy(elstop_ranges);
} }

39
src/SMTBQ/pair_smatb_single.cpp
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@ -299,52 +299,33 @@ void PairSMATBSingle::init_style()
double PairSMATBSingle::init_one(int i, int j) double PairSMATBSingle::init_one(int i, int j)
{ {
if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
//calculating the polynomial linking to zero //calculating the polynomial linking to zero
double es = cutOffEnd - cutOffStart; double es = cutOffEnd - cutOffStart;
double es2 = es * es; double es2 = es * es;
double es3 = es2 * es; double es3 = es2 * es;
//variables for poly for p and A //variables for poly for p and A
double expp = A * exp(p * (1. - cutOffStart / r0)); double expp = A * exp(p * (1.0 - cutOffStart / r0));
double ap = -1. / es3; double ap = -1.0 / es3;
double bp = p / (r0 * es2); double bp = p / (r0 * es2);
double cp = -(p * p) / (es * r0 * r0); double cp = -(p * p) / (es * r0 * r0);
a5 = expp * (12. * ap + 6. * bp + cp) / (2. * es2); a5 = expp * (12.0 * ap + 6.0 * bp + cp) / (2.0 * es2);
a4 = expp * (15. * ap + 7. * bp + cp) / es; a4 = expp * (15.0 * ap + 7.0 * bp + cp) / es;
a3 = expp * (20. * ap + 8. * bp + cp) / 2.; a3 = expp * (20.0 * ap + 8.0 * bp + cp) / 2.0;
//variables for poly for q and qsi //variables for poly for q and qsi
double expq = QSI * exp(q * (1. - cutOffStart / r0)); double expq = QSI * exp(q * (1.0 - cutOffStart / r0));
double aq = -1 / es3; double aq = -1 / es3;
double bq = q / (es2 * r0); double bq = q / (es2 * r0);
double cq = -(q * q) / (es * r0 * r0); double cq = -(q * q) / (es * r0 * r0);
x5 = expq * (12. * aq + 6. * bq + cq) / (2. * es2); x5 = expq * (12.0 * aq + 6.0 * bq + cq) / (2.0 * es2);
x4 = expq * (15. * aq + 7. * bq + cq) / es; x4 = expq * (15.0 * aq + 7.0 * bq + cq) / es;
x3 = expq * (20. * aq + 8. * bq + cq) / 2.; x3 = expq * (20.0 * aq + 8.0 * bq + cq) / 2.0;
cutOffEnd2 = cutOffEnd * cutOffEnd; cutOffEnd2 = cutOffEnd * cutOffEnd;
if (i != j) {
setflag[j][i] = 1;
cutOffEnd2 = cutOffEnd2;
r0 = r0;
p = p;
q = q;
A = A;
QSI = QSI;
cutOffStart = cutOffStart;
cutOffEnd = cutOffEnd;
a3 = a3;
a4 = a4;
a5 = a5;
x3 = x3;
x4 = x4;
x5 = x5;
}
return cutOffEnd; return cutOffEnd;
} }