From 958e3e6a80e70e0d0096b4619357e9e0ae1c7ee6 Mon Sep 17 00:00:00 2001 From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa> Date: Mon, 29 Aug 2016 23:49:20 +0000 Subject: [PATCH] sync with Git git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15520 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MANYBODY/fix_qeq_comb.cpp | 5 ++--- src/MC/fix_atom_swap.cpp | 7 +++---- src/MC/fix_bond_break.cpp | 6 ++---- src/MC/fix_bond_create.cpp | 3 ++- src/MC/fix_bond_swap.cpp | 3 ++- src/MC/fix_gcmc.cpp | 5 ++++- src/MC/fix_tfmc.cpp | 3 ++- src/fix.cpp | 5 ++--- src/fix_adapt.cpp | 5 ++--- src/fix_addforce.cpp | 6 +++--- src/fix_ave_atom.cpp | 4 ++-- src/fix_ave_correlate.cpp | 4 +++- src/fix_ave_histo.cpp | 4 +++- src/fix_ave_time.cpp | 5 ++++- src/fix_aveforce.cpp | 3 ++- src/fix_balance.cpp | 3 ++- src/fix_box_relax.cpp | 3 ++- src/fix_controller.cpp | 5 ++--- src/fix_deform.cpp | 12 +++++++----- src/fix_enforce2d.cpp | 4 ++-- src/fix_external.cpp | 4 ++-- src/fix_gravity.cpp | 3 ++- src/fix_group.cpp | 5 ++--- src/fix_heat.cpp | 8 +++----- src/fix_indent.cpp | 3 ++- src/fix_langevin.cpp | 5 +++-- src/fix_minimize.cpp | 7 ++----- src/fix_move.cpp | 11 ++++------- src/fix_nh.cpp | 6 +++++- src/fix_press_berendsen.cpp | 3 ++- src/fix_print.cpp | 3 ++- src/fix_property_atom.cpp | 3 ++- src/fix_read_restart.cpp | 5 ++--- src/fix_respa.cpp | 3 ++- src/fix_restrain.cpp | 9 +++------ src/fix_setforce.cpp | 3 ++- src/fix_shear_history.cpp | 8 ++------ src/fix_spring.cpp | 5 ++--- src/fix_spring_chunk.cpp | 4 ++-- src/fix_spring_self.cpp | 3 ++- src/fix_store.cpp | 3 ++- src/fix_store_force.cpp | 3 ++- src/fix_store_state.cpp | 4 +++- src/fix_temp_berendsen.cpp | 3 ++- src/fix_temp_csld.cpp | 3 ++- src/fix_temp_csvr.cpp | 3 ++- src/fix_temp_rescale.cpp | 3 ++- src/fix_tmd.cpp | 5 ++--- src/fix_vector.cpp | 8 +++++--- src/fix_viscous.cpp | 3 ++- src/fix_wall.cpp | 4 ++-- src/fix_wall_reflect.cpp | 3 ++- src/fix_wall_region.cpp | 3 ++- 53 files changed, 131 insertions(+), 113 deletions(-) diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp index 3c5954677b..899cda92a1 100644 --- a/src/MANYBODY/fix_qeq_comb.cpp +++ b/src/MANYBODY/fix_qeq_comb.cpp @@ -38,7 +38,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixQEQComb::FixQEQComb(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +FixQEQComb::FixQEQComb(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), +fp(NULL), qf(NULL), q1(NULL), q2(NULL) { if (narg < 5) error->all(FLERR,"Illegal fix qeq/comb command"); @@ -58,8 +59,6 @@ FixQEQComb::FixQEQComb(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // optional args - fp = NULL; - int iarg = 5; while (iarg < narg) { if (strcmp(arg[iarg],"file") == 0) { diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index b66569be34..179ef852d9 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -56,7 +56,8 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + idregion(NULL), type_list(NULL), mu(NULL), qtype(NULL), sqrt_mass_ratio(NULL), random_equal(NULL), random_unequal(NULL) { if (narg < 10) error->all(FLERR,"Illegal fix atom/swap command"); @@ -68,9 +69,7 @@ FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) : extvector = 0; restart_global = 1; time_depend = 1; - type_list = NULL; - qtype = NULL; - + // required args nevery = force->inumeric(FLERR,arg[3]); diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp index 8e48f633e0..85d014defd 100755 --- a/src/MC/fix_bond_break.cpp +++ b/src/MC/fix_bond_break.cpp @@ -36,7 +36,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixBondBreak::FixBondBreak(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + partner(NULL), finalpartner(NULL), distsq(NULL), broken(NULL), copy(NULL), random(NULL) { if (narg < 6) error->all(FLERR,"Illegal fix bond/break command"); @@ -98,11 +99,8 @@ FixBondBreak::FixBondBreak(LAMMPS *lmp, int narg, char **arg) : // allocate arrays local to this fix nmax = 0; - partner = finalpartner = NULL; - distsq = NULL; maxbreak = 0; - broken = NULL; // copy = special list for one atom // size = ms^2 + ms is sufficient diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp index 6db8644cac..59e0e4cf75 100755 --- a/src/MC/fix_bond_create.cpp +++ b/src/MC/fix_bond_create.cpp @@ -39,7 +39,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + bondcount(NULL), partner(NULL), finalpartner(NULL), distsq(NULL), created(NULL), copy(NULL), random(NULL) { if (narg < 8) error->all(FLERR,"Illegal fix bond/create command"); diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp index 31194ce12e..6d4cf8118b 100644 --- a/src/MC/fix_bond_swap.cpp +++ b/src/MC/fix_bond_swap.cpp @@ -52,7 +52,8 @@ static const char cite_fix_bond_swap[] = /* ---------------------------------------------------------------------- */ FixBondSwap::FixBondSwap(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + tflag(0), alist(NULL), id_temp(NULL) { if (lmp->citeme) lmp->citeme->add(cite_fix_bond_swap); diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index aea029e5ba..ca93d7f993 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -58,7 +58,10 @@ enum{ATOM,MOLECULE}; /* ---------------------------------------------------------------------- */ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + idregion(NULL), full_flag(0), ngroups(0), groupstrings(NULL), ngrouptypes(0), grouptypestrings(NULL), + grouptypebits(NULL), grouptypes(NULL), local_gas_list(NULL), atom_coord(NULL), random_equal(NULL), random_unequal(NULL), + coords(NULL), imageflags(NULL), idshake(NULL) { if (narg < 11) error->all(FLERR,"Illegal fix gcmc command"); diff --git a/src/MC/fix_tfmc.cpp b/src/MC/fix_tfmc.cpp index 8ce1308694..cb9faaaf54 100755 --- a/src/MC/fix_tfmc.cpp +++ b/src/MC/fix_tfmc.cpp @@ -37,7 +37,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixTFMC::FixTFMC(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + xd(NULL), rotflag(0) { if (narg < 6) error->all(FLERR,"Illegal fix tfmc command"); diff --git a/src/fix.cpp b/src/fix.cpp index c83385228c..aa18e04762 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -31,7 +31,8 @@ int Fix::instance_total = 0; /* ---------------------------------------------------------------------- */ -Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) +Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp), +id(NULL), style(NULL), eatom(NULL), vatom(NULL) { instance_me = instance_total++; @@ -92,8 +93,6 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) // which may occur outside of timestepping maxeatom = maxvatom = 0; - eatom = NULL; - vatom = NULL; vflag_atom = 0; // CUDA and KOKKOS per-fix data masks diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 85e3bed562..48d93211a5 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -40,7 +40,8 @@ enum{DIAMETER,CHARGE}; /* ---------------------------------------------------------------------- */ -FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), +nadapt(0), id_fix_diam(NULL), id_fix_chg(NULL), adapt(NULL) { if (narg < 5) error->all(FLERR,"Illegal fix adapt command"); nevery = force->inumeric(FLERR,arg[3]); @@ -159,8 +160,6 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) for (int m = 0; m < nadapt; m++) if (adapt[m].which == PAIR) memory->create(adapt[m].array_orig,n+1,n+1,"adapt:array_orig"); - - id_fix_diam = id_fix_chg = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp index ac8384f2c0..b8520f2d53 100644 --- a/src/fix_addforce.cpp +++ b/src/fix_addforce.cpp @@ -36,7 +36,9 @@ enum{NONE,CONSTANT,EQUAL,ATOM}; /* ---------------------------------------------------------------------- */ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + xstr(NULL), ystr(NULL), zstr(NULL), estr(NULL), idregion(NULL), sforce(NULL) + { if (narg < 6) error->all(FLERR,"Illegal fix addforce command"); @@ -81,8 +83,6 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) : nevery = 1; iregion = -1; - idregion = NULL; - estr = NULL; int iarg = 6; while (iarg < narg) { diff --git a/src/fix_ave_atom.cpp b/src/fix_ave_atom.cpp index 2784537c67..ce904df85d 100644 --- a/src/fix_ave_atom.cpp +++ b/src/fix_ave_atom.cpp @@ -35,7 +35,8 @@ enum{X,V,F,COMPUTE,FIX,VARIABLE}; /* ---------------------------------------------------------------------- */ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + nvalues(0), which(NULL), argindex(NULL), value2index(NULL), ids(NULL), array(NULL) { if (narg < 7) error->all(FLERR,"Illegal fix ave/atom command"); @@ -192,7 +193,6 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) : // perform initial allocation of atom-based array // register with Atom class - array = NULL; grow_arrays(atom->nmax); atom->add_callback(0); diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp index 18e16d1ea9..fffcc09d7a 100644 --- a/src/fix_ave_correlate.cpp +++ b/src/fix_ave_correlate.cpp @@ -44,7 +44,9 @@ enum{AUTO,UPPER,LOWER,AUTOUPPER,AUTOLOWER,FULL}; /* ---------------------------------------------------------------------- */ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg): - Fix (lmp, narg, arg) + Fix (lmp, narg, arg), + nvalues(0), which(NULL), argindex(NULL), value2index(NULL), ids(NULL), fp(NULL), + count(NULL), values(NULL), corr(NULL), save_count(NULL), save_corr(NULL) { if (narg < 7) error->all(FLERR,"Illegal fix ave/correlate command"); diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp index ff91f53ed6..e0d010aacb 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -45,7 +45,9 @@ enum{IGNORE,END,EXTRA}; /* ---------------------------------------------------------------------- */ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + nvalues(0), which(NULL), argindex(NULL), value2index(NULL), ids(NULL), fp(NULL), stats_list(NULL), + bin(NULL), bin_total(NULL), bin_all(NULL), bin_list(NULL), coord(NULL), vector(NULL) { if (narg < 10) error->all(FLERR,"Illegal fix ave/histo command"); diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 430c6069b7..ff47af03a8 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -42,7 +42,10 @@ enum{SCALAR,VECTOR}; /* ---------------------------------------------------------------------- */ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + nvalues(0), which(NULL), argindex(NULL), value2index(NULL), offcol(NULL), varlen(NULL), ids(NULL), + fp(NULL), offlist(NULL), format(NULL), format_user(NULL), vector(NULL), vector_total(NULL), vector_list(NULL), + column(NULL), array(NULL), array_total(NULL), array_list(NULL) { if (narg < 7) error->all(FLERR,"Illegal fix ave/time command"); diff --git a/src/fix_aveforce.cpp b/src/fix_aveforce.cpp index 09a685cb1a..793c2d5c2b 100644 --- a/src/fix_aveforce.cpp +++ b/src/fix_aveforce.cpp @@ -34,7 +34,8 @@ enum{NONE,CONSTANT,EQUAL}; /* ---------------------------------------------------------------------- */ FixAveForce::FixAveForce(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + xstr(NULL), ystr(NULL), zstr(NULL), idregion(NULL) { if (narg < 6) error->all(FLERR,"Illegal fix aveforce command"); diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp index b27fc13632..f29518515c 100644 --- a/src/fix_balance.cpp +++ b/src/fix_balance.cpp @@ -35,7 +35,8 @@ enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files /* ---------------------------------------------------------------------- */ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + fp(NULL), nimbalance(0), imbalance(NULL), imb_fix(NULL), balance(NULL), irregular(NULL) { if (narg < 6) error->all(FLERR,"Illegal fix balance command"); diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp index 8dd0b3344d..21bc09b259 100644 --- a/src/fix_box_relax.cpp +++ b/src/fix_box_relax.cpp @@ -41,7 +41,8 @@ enum{ISO,ANISO,TRICLINIC}; /* ---------------------------------------------------------------------- */ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + id_temp(NULL), id_press(NULL), tflag(0), pflag(0) { if (narg < 5) error->all(FLERR,"Illegal fix box/relax command"); diff --git a/src/fix_controller.cpp b/src/fix_controller.cpp index d931686515..ee3e97c942 100644 --- a/src/fix_controller.cpp +++ b/src/fix_controller.cpp @@ -33,7 +33,8 @@ enum{COMPUTE,FIX,VARIABLE}; /* ---------------------------------------------------------------------- */ FixController::FixController(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + pvID(NULL), cvID(NULL) { if (narg != 11) error->all(FLERR,"Illegal fix controller command"); @@ -50,8 +51,6 @@ FixController::FixController(LAMMPS *lmp, int narg, char **arg) : ki = force->numeric(FLERR,arg[6]); kd = force->numeric(FLERR,arg[7]); - pvID = cvID = NULL; - // process variable arg int iarg = 8; diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp index 7003b4d396..171a90ba3a 100644 --- a/src/fix_deform.cpp +++ b/src/fix_deform.cpp @@ -46,7 +46,8 @@ enum{NO_REMAP,X_REMAP,V_REMAP}; /* ---------------------------------------------------------------------- */ -FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), +rfix(NULL), irregular(NULL), set(NULL) { if (narg < 4) error->all(FLERR,"Illegal fix deform command"); @@ -355,7 +356,6 @@ FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) next_reneighbor = -1; nrigid = 0; - rfix = NULL; flip = 0; if (force_reneighbor) irregular = new Irregular(lmp); @@ -368,9 +368,11 @@ FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) FixDeform::~FixDeform() { - for (int i = 0; i < 6; i++) { - delete [] set[i].hstr; - delete [] set[i].hratestr; + if(set) { + for (int i = 0; i < 6; i++) { + delete [] set[i].hstr; + delete [] set[i].hratestr; + } } delete [] set; delete [] rfix; diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp index f61cc186c1..21a99e3c16 100644 --- a/src/fix_enforce2d.cpp +++ b/src/fix_enforce2d.cpp @@ -26,12 +26,12 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixEnforce2D::FixEnforce2D(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + flist(NULL) { if (narg != 3) error->all(FLERR,"Illegal fix enforce2d command"); nfixlist = 0; - flist = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/fix_external.cpp b/src/fix_external.cpp index 16494662f7..c7c865cd57 100644 --- a/src/fix_external.cpp +++ b/src/fix_external.cpp @@ -29,7 +29,8 @@ enum{PF_CALLBACK,PF_ARRAY}; /* ---------------------------------------------------------------------- */ FixExternal::FixExternal(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + fexternal(NULL) { if (narg < 4) error->all(FLERR,"Illegal fix external command"); @@ -56,7 +57,6 @@ FixExternal::FixExternal(LAMMPS *lmp, int narg, char **arg) : // perform initial allocation of atom-based array // register with Atom class - fexternal = NULL; grow_arrays(atom->nmax); atom->add_callback(0); diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp index 95f899ae86..5582357c07 100644 --- a/src/fix_gravity.cpp +++ b/src/fix_gravity.cpp @@ -37,7 +37,8 @@ enum{CONSTANT,EQUAL}; /* ---------------------------------------------------------------------- */ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + mstr(NULL), vstr(NULL), pstr(NULL), tstr(NULL), xstr(NULL), ystr(NULL), zstr(NULL) { if (narg < 5) error->all(FLERR,"Illegal fix gravity command"); diff --git a/src/fix_group.cpp b/src/fix_group.cpp index ac4a84d63f..4ebcdf3096 100644 --- a/src/fix_group.cpp +++ b/src/fix_group.cpp @@ -31,7 +31,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixGroup::FixGroup(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +FixGroup::FixGroup(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), +idregion(NULL), idvar(NULL) { // dgroupbit = bitmask of dynamic group // group ID is last part of fix ID @@ -46,9 +47,7 @@ FixGroup::FixGroup(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // process optional args regionflag = 0; - idregion = NULL; varflag = 0; - idvar = NULL; nevery = 1; int iarg = 3; diff --git a/src/fix_heat.cpp b/src/fix_heat.cpp index 5da405ae3f..d41aa4abea 100644 --- a/src/fix_heat.cpp +++ b/src/fix_heat.cpp @@ -38,7 +38,8 @@ enum{CONSTANT,EQUAL,ATOM}; /* ---------------------------------------------------------------------- */ -FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), +idregion(NULL), hstr(NULL), vheat(NULL), vscale(NULL) { if (narg < 4) error->all(FLERR,"Illegal fix heat command"); @@ -63,8 +64,7 @@ FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // optional args iregion = -1; - idregion = NULL; - + int iarg = 5; while (iarg < narg) { if (strcmp(arg[iarg],"region") == 0) { @@ -82,8 +82,6 @@ FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) scale = 1.0; maxatom = 0; - vheat = NULL; - vscale = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp index a6693e98a2..331d84ff9a 100644 --- a/src/fix_indent.cpp +++ b/src/fix_indent.cpp @@ -40,7 +40,8 @@ enum{INSIDE,OUTSIDE}; /* ---------------------------------------------------------------------- */ FixIndent::FixIndent(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + xstr(NULL), ystr(NULL), zstr(NULL), rstr(NULL), pstr(NULL) { if (narg < 4) error->all(FLERR,"Illegal fix indent command"); diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index ff8d4f1840..22f4021b0f 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -51,7 +51,9 @@ enum{CONSTANT,EQUAL,ATOM}; /* ---------------------------------------------------------------------- */ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL), + flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL) { if (narg < 7) error->all(FLERR,"Illegal fix langevin command"); @@ -61,7 +63,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : extscalar = 1; nevery = 1; - tstr = NULL; if (strstr(arg[3],"v_") == arg[3]) { int n = strlen(&arg[3][2]) + 1; tstr = new char[n]; diff --git a/src/fix_minimize.cpp b/src/fix_minimize.cpp index 1cd8456f57..cc00cc286a 100644 --- a/src/fix_minimize.cpp +++ b/src/fix_minimize.cpp @@ -24,12 +24,9 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixMinimize::FixMinimize(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + nvector(0), peratom(NULL), vectors(NULL) { - nvector = 0; - peratom = NULL; - vectors = NULL; - // register callback to this fix from Atom class // don't perform initial allocation here, must wait until add_vector() diff --git a/src/fix_move.cpp b/src/fix_move.cpp index f5f7b8cadd..3c07977382 100644 --- a/src/fix_move.cpp +++ b/src/fix_move.cpp @@ -47,7 +47,9 @@ enum{EQUAL,ATOM}; /* ---------------------------------------------------------------------- */ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + xvarstr(NULL), yvarstr(NULL), zvarstr(NULL), vxvarstr(NULL), vyvarstr(NULL), vzvarstr(NULL), + xoriginal(NULL), toriginal(NULL), qoriginal(NULL), displace(NULL), velocity(NULL) { if (narg < 4) error->all(FLERR,"Illegal fix move command"); @@ -65,9 +67,7 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) : // parse args int iarg; - xvarstr = yvarstr = zvarstr = NULL; - vxvarstr = vyvarstr = vzvarstr = NULL; - + if (strcmp(arg[3],"linear") == 0) { if (narg < 7) error->all(FLERR,"Illegal fix move command"); iarg = 7; @@ -255,9 +255,6 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) : // perform initial allocation of atom-based array // register with Atom class - xoriginal = NULL; - toriginal = NULL; - qoriginal = NULL; grow_arrays(atom->nmax); atom->add_callback(0); atom->add_callback(1); diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index 3ce7c4e302..e2ce97db43 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -50,7 +50,11 @@ enum{ISO,ANISO,TRICLINIC}; NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion ---------------------------------------------------------------------- */ -FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), +tstat_flag(0), pstat_flag(0), +rfix(NULL), id_dilate(NULL), irregular(NULL), id_temp(NULL), id_press(NULL), +tcomputeflag(0), pcomputeflag(0), eta(NULL), eta_dot(NULL), eta_dotdot(NULL), +eta_mass(NULL), etap(NULL), etap_dot(NULL), etap_dotdot(NULL), etap_mass(NULL), mpchain(0) { if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command"); diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp index 58dd0dae92..04e2b3d39c 100644 --- a/src/fix_press_berendsen.cpp +++ b/src/fix_press_berendsen.cpp @@ -37,7 +37,8 @@ enum{ISO,ANISO}; /* ---------------------------------------------------------------------- */ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + id_temp(NULL), id_press(NULL), tflag(0), pflag(0) { if (narg < 5) error->all(FLERR,"Illegal fix press/berendsen command"); diff --git a/src/fix_print.cpp b/src/fix_print.cpp index 4ed162886d..b553a94e3a 100644 --- a/src/fix_print.cpp +++ b/src/fix_print.cpp @@ -28,7 +28,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + fp(NULL), string(NULL), copy(NULL), work(NULL) { if (narg < 5) error->all(FLERR,"Illegal fix print command"); nevery = force->inumeric(FLERR,arg[3]); diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index 2730390adf..b83aadc95d 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -29,7 +29,8 @@ enum{MOLECULE,CHARGE,RMASS,INTEGER,DOUBLE}; /* ---------------------------------------------------------------------- */ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + nvalue(0), style(NULL), index(NULL), astyle(NULL) { if (narg < 4) error->all(FLERR,"Illegal fix property/atom command"); diff --git a/src/fix_read_restart.cpp b/src/fix_read_restart.cpp index 3d49db7196..f174e8160d 100644 --- a/src/fix_read_restart.cpp +++ b/src/fix_read_restart.cpp @@ -23,7 +23,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixReadRestart::FixReadRestart(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + count(NULL), extra(NULL) { nextra = force->inumeric(FLERR,arg[3]); int nfix = force->inumeric(FLERR,arg[4]); @@ -31,8 +32,6 @@ FixReadRestart::FixReadRestart(LAMMPS *lmp, int narg, char **arg) : // perform initial allocation of atom-based array // register with Atom class - count = NULL; - extra = NULL; grow_arrays(atom->nmax); atom->add_callback(0); diff --git a/src/fix_respa.cpp b/src/fix_respa.cpp index 2902ae8a11..0b6febd7b8 100644 --- a/src/fix_respa.cpp +++ b/src/fix_respa.cpp @@ -24,7 +24,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixRespa::FixRespa(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + store_torque(0), f_level(NULL), t_level(NULL) { // nlevels = # of rRESPA levels diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp index a92352e563..067f1014d5 100644 --- a/src/fix_restrain.cpp +++ b/src/fix_restrain.cpp @@ -44,7 +44,8 @@ enum{BOND,ANGLE,DIHEDRAL}; /* ---------------------------------------------------------------------- */ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + rstyle(NULL), ids(NULL), kstart(NULL), kstop(NULL), target(NULL), cos_target(NULL), sin_target(NULL) { if (narg < 4) error->all(FLERR,"Illegal fix restrain command"); @@ -57,11 +58,7 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : // parse args nrestrain = maxrestrain = 0; - rstyle = NULL; - ids = NULL; - kstart = kstop = NULL; - target = cos_target = sin_target = NULL; - + int iarg = 3; while (iarg < narg) { if (nrestrain == maxrestrain) { diff --git a/src/fix_setforce.cpp b/src/fix_setforce.cpp index 08f177ae8c..99176bb379 100644 --- a/src/fix_setforce.cpp +++ b/src/fix_setforce.cpp @@ -34,7 +34,8 @@ enum{NONE,CONSTANT,EQUAL,ATOM}; /* ---------------------------------------------------------------------- */ FixSetForce::FixSetForce(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + xstr(NULL), ystr(NULL), zstr(NULL), idregion(NULL), sforce(NULL) { if (narg < 6) error->all(FLERR,"Illegal fix setforce command"); diff --git a/src/fix_shear_history.cpp b/src/fix_shear_history.cpp index 7538d57f1a..2577c16be8 100644 --- a/src/fix_shear_history.cpp +++ b/src/fix_shear_history.cpp @@ -34,7 +34,8 @@ enum{NPARTNER,PERPARTNER}; /* ---------------------------------------------------------------------- */ FixShearHistory::FixShearHistory(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + npartner(NULL), partner(NULL), shearpartner(NULL), ipage(NULL), dpage(NULL) { if (narg != 4) error->all(FLERR,"Illegal fix SHEAR_HISTORY commmand"); @@ -57,15 +58,10 @@ FixShearHistory::FixShearHistory(LAMMPS *lmp, int narg, char **arg) : // perform initial allocation of atom-based arrays // register with atom class - npartner = NULL; - partner = NULL; - shearpartner = NULL; grow_arrays(atom->nmax); atom->add_callback(0); atom->add_callback(1); - ipage = NULL; - dpage = NULL; pgsize = oneatom = 0; // initialize npartner to 0 so neighbor list creation is OK the 1st time diff --git a/src/fix_spring.cpp b/src/fix_spring.cpp index 5b96e1e95d..9c6bd4084f 100644 --- a/src/fix_spring.cpp +++ b/src/fix_spring.cpp @@ -37,7 +37,8 @@ enum{TETHER,COUPLE}; /* ---------------------------------------------------------------------- */ FixSpring::FixSpring(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + group2(NULL) { if (narg < 9) error->all(FLERR,"Illegal fix spring command"); @@ -51,8 +52,6 @@ FixSpring::FixSpring(LAMMPS *lmp, int narg, char **arg) : respa_level_support = 1; ilevel_respa = 0; - group2 = NULL; - if (strcmp(arg[3],"tether") == 0) { if (narg != 9) error->all(FLERR,"Illegal fix spring command"); styleflag = TETHER; diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp index 16b3d7939e..773e032388 100644 --- a/src/fix_spring_chunk.cpp +++ b/src/fix_spring_chunk.cpp @@ -34,7 +34,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixSpringChunk::FixSpringChunk(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + idchunk(NULL), idcom(NULL), com0(NULL), fcom(NULL) { if (narg != 6) error->all(FLERR,"Illegal fix spring/chunk command"); @@ -55,7 +56,6 @@ FixSpringChunk::FixSpringChunk(LAMMPS *lmp, int narg, char **arg) : strcpy(idcom,arg[5]); esprings = 0.0; - com0 = fcom = NULL; nchunk = 0; } diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp index 9517cf0c31..b6d5e3c834 100644 --- a/src/fix_spring_self.cpp +++ b/src/fix_spring_self.cpp @@ -32,7 +32,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixSpringSelf::FixSpringSelf(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + xoriginal(NULL) { if ((narg < 4) || (narg > 5)) error->all(FLERR,"Illegal fix spring/self command"); diff --git a/src/fix_store.cpp b/src/fix_store.cpp index cf2553ed08..abfceda264 100644 --- a/src/fix_store.cpp +++ b/src/fix_store.cpp @@ -27,7 +27,8 @@ enum{UNKNOWN,GLOBAL,PERATOM}; /* ---------------------------------------------------------------------- */ -FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), +vstore(NULL), astore(NULL), rbuf(NULL) { if (narg != 6) error->all(FLERR,"Illegal fix store command"); diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp index f085209287..cfeace5326 100644 --- a/src/fix_store_force.cpp +++ b/src/fix_store_force.cpp @@ -26,7 +26,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixStoreForce::FixStoreForce(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + foriginal(NULL) { if (narg < 3) error->all(FLERR,"Illegal fix store/coord command"); diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp index 1c253384e4..e6f3b59d83 100644 --- a/src/fix_store_state.cpp +++ b/src/fix_store_state.cpp @@ -37,7 +37,9 @@ enum{KEYWORD,COMPUTE,FIX,VARIABLE,DNAME,INAME}; /* ---------------------------------------------------------------------- */ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + nvalues(0), which(NULL), argindex(NULL), value2index(NULL), ids(NULL), values(NULL), + vbuf(NULL), pack_choice(NULL) { if (narg < 5) error->all(FLERR,"Illegal fix store/state command"); diff --git a/src/fix_temp_berendsen.cpp b/src/fix_temp_berendsen.cpp index bb86eb4866..aff9a44977 100644 --- a/src/fix_temp_berendsen.cpp +++ b/src/fix_temp_berendsen.cpp @@ -35,7 +35,8 @@ enum{CONSTANT,EQUAL}; /* ---------------------------------------------------------------------- */ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + tstr(NULL), id_temp(NULL), tflag(0) { if (narg != 6) error->all(FLERR,"Illegal fix temp/berendsen command"); diff --git a/src/fix_temp_csld.cpp b/src/fix_temp_csld.cpp index e89f26ec69..f24314ac80 100644 --- a/src/fix_temp_csld.cpp +++ b/src/fix_temp_csld.cpp @@ -41,7 +41,8 @@ enum{CONSTANT,EQUAL}; /* ---------------------------------------------------------------------- */ FixTempCSLD::FixTempCSLD(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + vhold(NULL), tstr(NULL), id_temp(NULL), random(NULL) { if (narg != 7) error->all(FLERR,"Illegal fix temp/csld command"); diff --git a/src/fix_temp_csvr.cpp b/src/fix_temp_csvr.cpp index 81f87d4caa..3ef99ccd8c 100644 --- a/src/fix_temp_csvr.cpp +++ b/src/fix_temp_csvr.cpp @@ -113,7 +113,8 @@ double FixTempCSVR::resamplekin(double ekin_old, double ekin_new){ /* ---------------------------------------------------------------------- */ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + tstr(NULL), id_temp(NULL), random(NULL) { if (narg != 7) error->all(FLERR,"Illegal fix temp/csvr command"); diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp index 5e6036214b..8af39df515 100644 --- a/src/fix_temp_rescale.cpp +++ b/src/fix_temp_rescale.cpp @@ -37,7 +37,8 @@ enum{CONSTANT,EQUAL}; /* ---------------------------------------------------------------------- */ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + tstr(NULL), id_temp(NULL), tflag(0) { if (narg < 8) error->all(FLERR,"Illegal fix temp/rescale command"); diff --git a/src/fix_tmd.cpp b/src/fix_tmd.cpp index d326685368..a94fbdcad6 100644 --- a/src/fix_tmd.cpp +++ b/src/fix_tmd.cpp @@ -39,7 +39,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixTMD::FixTMD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +FixTMD::FixTMD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), +nfileevery(0), fp(NULL), xf(NULL), xold(NULL) { if (narg < 6) error->all(FLERR,"Illegal fix tmd command"); @@ -54,8 +55,6 @@ FixTMD::FixTMD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // perform initial allocation of atom-based arrays // register with Atom class - xf = NULL; - xold = NULL; grow_arrays(atom->nmax); atom->add_callback(0); diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp index d4bd3087d6..07841d5ba7 100644 --- a/src/fix_vector.cpp +++ b/src/fix_vector.cpp @@ -37,7 +37,8 @@ enum{SCALAR,VECTOR}; /* ---------------------------------------------------------------------- */ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + nvalues(0), which(NULL), argindex(NULL), value2index(NULL), ids(NULL), vector(NULL), array(NULL) { if (narg < 5) error->all(FLERR,"Illegal fix vector command"); @@ -294,8 +295,8 @@ void FixVector::end_of_step() // evaluate equal-style or vector-style variable - } else if (which[i] == VARIABLE) - if (argindex[i] == 0) + } else if (which[i] == VARIABLE) { + if (argindex[i] == 0) result[i] = input->variable->compute_equal(m); else { double *varvec; @@ -304,6 +305,7 @@ void FixVector::end_of_step() if (nvec < index) result[i] = 0.0; else result[i] = varvec[index-1]; } + } } // trigger computes on next needed step diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp index 9c82b34d8d..911fcf84ef 100644 --- a/src/fix_viscous.cpp +++ b/src/fix_viscous.cpp @@ -27,7 +27,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixViscous::FixViscous(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + gamma(NULL) { if (narg < 4) error->all(FLERR,"Illegal fix viscous command"); diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp index 83d34c3069..503b87f4a7 100644 --- a/src/fix_wall.cpp +++ b/src/fix_wall.cpp @@ -35,7 +35,8 @@ enum{NONE=0,EDGE,CONSTANT,VARIABLE}; /* ---------------------------------------------------------------------- */ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + nwall(0) { scalar_flag = 1; vector_flag = 1; @@ -47,7 +48,6 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : // parse args - nwall = 0; int scaleflag = 1; fldflag = 0; int pbcflag = 0; diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp index b5c70037b2..dba7cf7036 100644 --- a/src/fix_wall_reflect.cpp +++ b/src/fix_wall_reflect.cpp @@ -34,7 +34,8 @@ enum{NONE=0,EDGE,CONSTANT,VARIABLE}; /* ---------------------------------------------------------------------- */ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + nwall(0) { if (narg < 4) error->all(FLERR,"Illegal fix wall/reflect command"); diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp index 824f92eb89..f543c12171 100644 --- a/src/fix_wall_region.cpp +++ b/src/fix_wall_region.cpp @@ -34,7 +34,8 @@ enum{LJ93,LJ126,COLLOID,HARMONIC}; /* ---------------------------------------------------------------------- */ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + idregion(NULL) { if (narg != 8) error->all(FLERR,"Illegal fix wall/region command"); -- GitLab