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more clang-tidy fixes after re-running it with added settings

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This commit is contained in:
Axel Kohlmeyer
2022-05-14 06:15:41 -04:00
parent 2f0baa86d6
commit d4ea5ca49e
66 changed files with 117 additions and 229 deletions
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31
src/min_hftn.cpp
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@ -87,8 +87,6 @@ MinHFTN::MinHFTN(LAMMPS *lmp) : Min(lmp)
_daExtraAtom[i] = nullptr;
_fpPrint = nullptr;
return;
}
/* ----------------------------------------------------------------------
@ -103,8 +101,6 @@ MinHFTN::~MinHFTN()
for (int i = 0; i < NUM_HFTN_ATOM_BASED_VECTORS; i++)
if (_daExtraAtom[i] != nullptr)
delete [] _daExtraAtom[i];
return;
}
/* ----------------------------------------------------------------------
@ -128,8 +124,6 @@ void MinHFTN::init()
delete [] _daExtraAtom[i];
_daExtraAtom[i] = nullptr;
}
return;
}
/* ----------------------------------------------------------------------
@ -162,8 +156,6 @@ void MinHFTN::setup_style()
fix_minimize->add_vector (extra_peratom[m]);
}
}
return;
}
/* ----------------------------------------------------------------------
@ -196,8 +188,6 @@ void MinHFTN::reset_vectors()
_daExtraAtom[i][m] = fix_minimize->request_vector (n++);
}
}
return;
}
/* ----------------------------------------------------------------------
@ -318,14 +308,14 @@ int MinHFTN::execute_hftn_(const bool bPrintProgress,
int nStepType;
double dStepLength2;
double dStepLengthInf;
if (compute_inner_cg_step_ (dTrustRadius,
if (!compute_inner_cg_step_ (dTrustRadius,
dCgForce2StopTol,
update->max_eval,
bHaveEvaluatedAtX,
dCurrentEnergy, dCurrentForce2,
dNewEnergy, dNewForce2,
nStepType,
dStepLength2, dStepLengthInf) == false) {
dStepLength2, dStepLengthInf)) {
//---- THERE WAS AN ERROR. RESTORE TO LAST ACCEPTED STEP.
if (nextra_global)
modify->min_step (0.0, _daExtraGlobal[VEC_CG_P]);
@ -543,7 +533,7 @@ int MinHFTN::execute_hftn_(const bool bPrintProgress,
//---- IF THE LAST STEP WAS REJECTED, THEN REEVALUATE ENERGY AND
//---- FORCES AT THE OLD POINT SO THE OUTPUT DOES NOT DISPLAY
//---- THE INCREASED ENERGY OF THE REJECTED STEP.
if (bStepAccepted == false) {
if (!bStepAccepted) {
dCurrentEnergy = energy_force (1);
neval++;
}
@ -637,7 +627,7 @@ bool MinHFTN::compute_inner_cg_step_(const double dTrustRadius,
//---- OBTAIN THE ENERGY AND FORCES AT THE INPUT POSITION.
double dEnergyAtX = dEnergyAtXin;
double dForce2AtX = dForce2AtXin;
if (bHaveEvalAtXin == false) {
if (!bHaveEvalAtXin) {
dEnergyAtX = energy_force (0);
neval++;
dForce2AtX = sqrt (fnorm_sqr());
@ -1030,8 +1020,6 @@ void MinHFTN::calc_dhd_dd_using_mpi_(double & dDHD,
}
dDHD = daDots[0];
dDD = daDots[1];
return;
}
/* ----------------------------------------------------------------------
@ -1080,8 +1068,6 @@ void MinHFTN::calc_ppnew_pdold_using_mpi_(double & dPnewDotPnew,
dPnewDotPnew = daDots[0];
dPoldDotD = daDots[1];
return;
}
/* ----------------------------------------------------------------------
@ -1124,7 +1110,6 @@ void MinHFTN::calc_plengths_using_mpi_(double & dStepLength2,
dStepLength2 = sqrt (dPP);
dStepLengthInf = dPInf;
return;
}
/* ----------------------------------------------------------------------
@ -1232,7 +1217,6 @@ void MinHFTN::adjust_step_to_tau_(const double tau)
pAtom[i] = d1Atom[i] + (tau * dAtom[i]);
}
}
return;
}
/* ----------------------------------------------------------------------
@ -1281,7 +1265,7 @@ double MinHFTN::compute_to_tr_(const double dPP,
double dRootPos = (-dPD + dDiscr) / dDD;
double dRootNeg = (-dPD - dDiscr) / dDD;
if (bConsiderBothRoots == false)
if (!bConsiderBothRoots)
return( dRootPos );
//---- EVALUATE THE CG OBJECTIVE FUNCTION FOR EACH ROOT.
@ -1603,8 +1587,6 @@ void MinHFTN::evaluate_dir_der_(const bool bUseForwardDiffs,
neval++;
}
}
return;
}
/* ----------------------------------------------------------------------
@ -1627,7 +1609,6 @@ void MinHFTN::open_hftn_print_file_()
fprintf (_fpPrint, " Iter Evals Energy |F|_2"
" Step TR used |step|_2 ared pred\n");
return;
}
/* ----------------------------------------------------------------------
@ -1693,7 +1674,6 @@ void MinHFTN::hftn_print_line_(const bool bIsStepAccepted,
}
fflush (_fpPrint);
return;
}
/* ----------------------------------------------------------------------
@ -1703,5 +1683,4 @@ void MinHFTN::hftn_print_line_(const bool bIsStepAccepted,
void MinHFTN::close_hftn_print_file_()
{
if (_fpPrint != nullptr) fclose (_fpPrint);
return;
}