sync with Git

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15520 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
2016-08-29 23:49:20 +00:00
parent 2993aec312
commit 958e3e6a80
53 changed files with 131 additions and 113 deletions

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@ -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) {

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@ -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");
@ -68,8 +69,6 @@ FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) :
extvector = 0;
restart_global = 1;
time_depend = 1;
type_list = NULL;
qtype = NULL;
// required args

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@ -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

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@ -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");

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@ -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);

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@ -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");

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@ -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");

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@ -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

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@ -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;
}
/* ---------------------------------------------------------------------- */

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@ -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) {

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@ -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);

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@ -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");

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@ -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");

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@ -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");

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@ -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");

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@ -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");

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@ -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");

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@ -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;

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@ -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;

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@ -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;
}
/* ---------------------------------------------------------------------- */

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@ -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);

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@ -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");

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@ -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;

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@ -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");
@ -63,7 +64,6 @@ FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
// optional args
iregion = -1;
idregion = NULL;
int iarg = 5;
while (iarg < narg) {
@ -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;
}
/* ---------------------------------------------------------------------- */

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@ -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");

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@ -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];

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@ -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()

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@ -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");
@ -65,8 +67,6 @@ 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");
@ -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);

View File

@ -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");

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@ -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");

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@ -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]);

View File

@ -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");

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@ -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);

View File

@ -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

View File

@ -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");
@ -57,10 +58,6 @@ 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) {

View File

@ -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");

View File

@ -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

View File

@ -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;

View File

@ -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;
}

View File

@ -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");

View File

@ -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");

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@ -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");

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@ -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");

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@ -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");

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@ -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");

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@ -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");

View File

@ -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");

View File

@ -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);

View File

@ -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");
@ -294,7 +295,7 @@ void FixVector::end_of_step()
// evaluate equal-style or vector-style variable
} else if (which[i] == VARIABLE)
} else if (which[i] == VARIABLE) {
if (argindex[i] == 0)
result[i] = input->variable->compute_equal(m);
else {
@ -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

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@ -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");

View File

@ -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;

View File

@ -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");

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@ -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");