diff --git a/src/pair.cpp b/src/pair.cpp index 0a6849c8dc..d5d815d4a4 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -32,16 +31,17 @@ #include "suffix.h" #include "update.h" -#include // IWYU pragma: keep -#include // IWYU pragma: keep +#include // IWYU pragma: keep +#include // IWYU pragma: keep #include #include using namespace LAMMPS_NS; using namespace MathConst; -enum{NONE,RLINEAR,RSQ,BMP}; -static const std::string mixing_rule_names[Pair::SIXTHPOWER+1] = {"geometric", "arithmetic", "sixthpower" }; +enum { NONE, RLINEAR, RSQ, BMP }; +static const std::string mixing_rule_names[Pair::SIXTHPOWER + 1] = {"geometric", "arithmetic", + "sixthpower"}; // allocate space for static class instance variable and initialize it @@ -49,7 +49,15 @@ int Pair::instance_total = 0; /* ---------------------------------------------------------------------- */ -Pair::Pair(LAMMPS *lmp) : Pointers(lmp) +Pair::Pair(LAMMPS *lmp) : + Pointers(lmp), eatom(nullptr), vatom(nullptr), cvatom(nullptr), cutsq(nullptr), + setflag(nullptr), cutghost(nullptr), rtable(nullptr), drtable(nullptr), ftable(nullptr), + dftable(nullptr), ctable(nullptr), dctable(nullptr), etable(nullptr), detable(nullptr), + ptable(nullptr), dptable(nullptr), vtable(nullptr), dvtable(nullptr), rdisptable(nullptr), + drdisptable(nullptr), fdisptable(nullptr), dfdisptable(nullptr), edisptable(nullptr), + dedisptable(nullptr), pvector(nullptr), svector(nullptr), list(nullptr), listhalf(nullptr), + listfull(nullptr), list_tally_compute(nullptr), elements(nullptr), elem1param(nullptr), + elem2param(nullptr), elem3param(nullptr), map(nullptr) { instance_me = instance_total++; @@ -71,12 +79,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) did_mix = false; nextra = 0; - pvector = nullptr; single_extra = 0; - svector = nullptr; - - setflag = nullptr; - cutsq = nullptr; ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = spinflag = 0; reinitflag = 1; @@ -95,27 +98,16 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) ndisptablebits = 12; tabinner = sqrt(2.0); tabinner_disp = sqrt(2.0); - ftable = nullptr; - fdisptable = nullptr; trim_flag = 1; allocated = 0; suffix_flag = Suffix::NONE; maxeatom = maxvatom = maxcvatom = 0; - eatom = nullptr; - vatom = nullptr; - cvatom = nullptr; num_tally_compute = 0; - list_tally_compute = nullptr; nelements = nparams = maxparam = 0; - elements = nullptr; - elem1param = nullptr; - elem2param = nullptr; - elem3param = nullptr; - map = nullptr; nondefault_history_transfer = 0; beyond_contact = 0; @@ -151,6 +143,8 @@ Pair::~Pair() memory->destroy(cvatom); } +// clang-format off + /* ---------------------------------------------------------------------- modify parameters of the pair style pair_hybrid has its own version of this routine