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:
@ -38,7 +38,8 @@ using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixQEQComb::FixQEQComb(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
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FixQEQComb::FixQEQComb(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
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fp(NULL), qf(NULL), q1(NULL), q2(NULL)
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{
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{
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if (narg < 5) error->all(FLERR,"Illegal fix qeq/comb command");
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if (narg < 5) error->all(FLERR,"Illegal fix qeq/comb command");
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@ -58,8 +59,6 @@ FixQEQComb::FixQEQComb(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
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// optional args
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// optional args
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fp = NULL;
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int iarg = 5;
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int iarg = 5;
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while (iarg < narg) {
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while (iarg < narg) {
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if (strcmp(arg[iarg],"file") == 0) {
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if (strcmp(arg[iarg],"file") == 0) {
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@ -56,7 +56,8 @@ using namespace MathConst;
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) :
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FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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Fix(lmp, narg, arg),
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idregion(NULL), type_list(NULL), mu(NULL), qtype(NULL), sqrt_mass_ratio(NULL), random_equal(NULL), random_unequal(NULL)
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{
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{
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if (narg < 10) error->all(FLERR,"Illegal fix atom/swap command");
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if (narg < 10) error->all(FLERR,"Illegal fix atom/swap command");
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@ -68,8 +69,6 @@ FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) :
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extvector = 0;
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extvector = 0;
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restart_global = 1;
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restart_global = 1;
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time_depend = 1;
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time_depend = 1;
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type_list = NULL;
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qtype = NULL;
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// required args
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// required args
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@ -36,7 +36,8 @@ using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixBondBreak::FixBondBreak(LAMMPS *lmp, int narg, char **arg) :
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FixBondBreak::FixBondBreak(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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Fix(lmp, narg, arg),
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partner(NULL), finalpartner(NULL), distsq(NULL), broken(NULL), copy(NULL), random(NULL)
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{
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{
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if (narg < 6) error->all(FLERR,"Illegal fix bond/break command");
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if (narg < 6) error->all(FLERR,"Illegal fix bond/break command");
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@ -98,11 +99,8 @@ FixBondBreak::FixBondBreak(LAMMPS *lmp, int narg, char **arg) :
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// allocate arrays local to this fix
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// allocate arrays local to this fix
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nmax = 0;
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nmax = 0;
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partner = finalpartner = NULL;
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distsq = NULL;
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maxbreak = 0;
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maxbreak = 0;
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broken = NULL;
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// copy = special list for one atom
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// copy = special list for one atom
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// size = ms^2 + ms is sufficient
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// size = ms^2 + ms is sufficient
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@ -39,7 +39,8 @@ using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) :
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FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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Fix(lmp, narg, arg),
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bondcount(NULL), partner(NULL), finalpartner(NULL), distsq(NULL), created(NULL), copy(NULL), random(NULL)
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{
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{
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if (narg < 8) error->all(FLERR,"Illegal fix bond/create command");
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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[] =
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixBondSwap::FixBondSwap(LAMMPS *lmp, int narg, char **arg) :
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FixBondSwap::FixBondSwap(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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Fix(lmp, narg, arg),
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tflag(0), alist(NULL), id_temp(NULL)
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{
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{
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if (lmp->citeme) lmp->citeme->add(cite_fix_bond_swap);
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if (lmp->citeme) lmp->citeme->add(cite_fix_bond_swap);
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@ -58,7 +58,10 @@ enum{ATOM,MOLECULE};
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
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FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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Fix(lmp, narg, arg),
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idregion(NULL), full_flag(0), ngroups(0), groupstrings(NULL), ngrouptypes(0), grouptypestrings(NULL),
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grouptypebits(NULL), grouptypes(NULL), local_gas_list(NULL), atom_coord(NULL), random_equal(NULL), random_unequal(NULL),
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coords(NULL), imageflags(NULL), idshake(NULL)
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{
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{
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if (narg < 11) error->all(FLERR,"Illegal fix gcmc command");
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if (narg < 11) error->all(FLERR,"Illegal fix gcmc command");
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@ -37,7 +37,8 @@ using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixTFMC::FixTFMC(LAMMPS *lmp, int narg, char **arg) :
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FixTFMC::FixTFMC(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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Fix(lmp, narg, arg),
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xd(NULL), rotflag(0)
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{
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{
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if (narg < 6) error->all(FLERR,"Illegal fix tfmc command");
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if (narg < 6) error->all(FLERR,"Illegal fix tfmc command");
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@ -31,7 +31,8 @@ int Fix::instance_total = 0;
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
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Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp),
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id(NULL), style(NULL), eatom(NULL), vatom(NULL)
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{
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{
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instance_me = instance_total++;
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instance_me = instance_total++;
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@ -92,8 +93,6 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
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// which may occur outside of timestepping
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// which may occur outside of timestepping
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maxeatom = maxvatom = 0;
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maxeatom = maxvatom = 0;
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eatom = NULL;
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vatom = NULL;
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vflag_atom = 0;
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vflag_atom = 0;
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// CUDA and KOKKOS per-fix data masks
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// CUDA and KOKKOS per-fix data masks
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@ -40,7 +40,8 @@ enum{DIAMETER,CHARGE};
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
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FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
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nadapt(0), id_fix_diam(NULL), id_fix_chg(NULL), adapt(NULL)
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{
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{
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if (narg < 5) error->all(FLERR,"Illegal fix adapt command");
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if (narg < 5) error->all(FLERR,"Illegal fix adapt command");
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nevery = force->inumeric(FLERR,arg[3]);
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nevery = force->inumeric(FLERR,arg[3]);
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@ -159,8 +160,6 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
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for (int m = 0; m < nadapt; m++)
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for (int m = 0; m < nadapt; m++)
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if (adapt[m].which == PAIR)
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if (adapt[m].which == PAIR)
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memory->create(adapt[m].array_orig,n+1,n+1,"adapt:array_orig");
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memory->create(adapt[m].array_orig,n+1,n+1,"adapt:array_orig");
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id_fix_diam = id_fix_chg = NULL;
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}
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}
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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@ -36,7 +36,9 @@ enum{NONE,CONSTANT,EQUAL,ATOM};
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
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FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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Fix(lmp, narg, arg),
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xstr(NULL), ystr(NULL), zstr(NULL), estr(NULL), idregion(NULL), sforce(NULL)
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{
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{
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if (narg < 6) error->all(FLERR,"Illegal fix addforce command");
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if (narg < 6) error->all(FLERR,"Illegal fix addforce command");
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@ -81,8 +83,6 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
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nevery = 1;
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nevery = 1;
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iregion = -1;
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iregion = -1;
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idregion = NULL;
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estr = NULL;
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int iarg = 6;
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int iarg = 6;
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while (iarg < narg) {
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while (iarg < narg) {
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@ -35,7 +35,8 @@ enum{X,V,F,COMPUTE,FIX,VARIABLE};
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
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FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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Fix(lmp, narg, arg),
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nvalues(0), which(NULL), argindex(NULL), value2index(NULL), ids(NULL), array(NULL)
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{
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{
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if (narg < 7) error->all(FLERR,"Illegal fix ave/atom command");
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if (narg < 7) error->all(FLERR,"Illegal fix ave/atom command");
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@ -192,7 +193,6 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
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// perform initial allocation of atom-based array
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// perform initial allocation of atom-based array
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// register with Atom class
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// register with Atom class
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array = NULL;
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grow_arrays(atom->nmax);
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grow_arrays(atom->nmax);
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atom->add_callback(0);
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atom->add_callback(0);
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@ -44,7 +44,9 @@ enum{AUTO,UPPER,LOWER,AUTOUPPER,AUTOLOWER,FULL};
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
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FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
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Fix (lmp, narg, arg)
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Fix (lmp, narg, arg),
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nvalues(0), which(NULL), argindex(NULL), value2index(NULL), ids(NULL), fp(NULL),
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count(NULL), values(NULL), corr(NULL), save_count(NULL), save_corr(NULL)
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{
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{
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if (narg < 7) error->all(FLERR,"Illegal fix ave/correlate command");
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if (narg < 7) error->all(FLERR,"Illegal fix ave/correlate command");
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@ -45,7 +45,9 @@ enum{IGNORE,END,EXTRA};
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
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FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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Fix(lmp, narg, arg),
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nvalues(0), which(NULL), argindex(NULL), value2index(NULL), ids(NULL), fp(NULL), stats_list(NULL),
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bin(NULL), bin_total(NULL), bin_all(NULL), bin_list(NULL), coord(NULL), vector(NULL)
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{
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{
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if (narg < 10) error->all(FLERR,"Illegal fix ave/histo command");
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if (narg < 10) error->all(FLERR,"Illegal fix ave/histo command");
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@ -42,7 +42,10 @@ enum{SCALAR,VECTOR};
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
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FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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Fix(lmp, narg, arg),
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nvalues(0), which(NULL), argindex(NULL), value2index(NULL), offcol(NULL), varlen(NULL), ids(NULL),
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fp(NULL), offlist(NULL), format(NULL), format_user(NULL), vector(NULL), vector_total(NULL), vector_list(NULL),
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column(NULL), array(NULL), array_total(NULL), array_list(NULL)
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{
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{
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if (narg < 7) error->all(FLERR,"Illegal fix ave/time command");
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if (narg < 7) error->all(FLERR,"Illegal fix ave/time command");
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@ -34,7 +34,8 @@ enum{NONE,CONSTANT,EQUAL};
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixAveForce::FixAveForce(LAMMPS *lmp, int narg, char **arg) :
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FixAveForce::FixAveForce(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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Fix(lmp, narg, arg),
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xstr(NULL), ystr(NULL), zstr(NULL), idregion(NULL)
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{
|
{
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if (narg < 6) error->all(FLERR,"Illegal fix aveforce command");
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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
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/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
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|
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FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
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FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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Fix(lmp, narg, arg),
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fp(NULL), nimbalance(0), imbalance(NULL), imb_fix(NULL), balance(NULL), irregular(NULL)
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{
|
{
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if (narg < 6) error->all(FLERR,"Illegal fix balance command");
|
if (narg < 6) error->all(FLERR,"Illegal fix balance command");
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||||||
|
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||||||
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@ -41,7 +41,8 @@ enum{ISO,ANISO,TRICLINIC};
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/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
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FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
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FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
|
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Fix(lmp, narg, arg)
|
Fix(lmp, narg, arg),
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|
id_temp(NULL), id_press(NULL), tflag(0), pflag(0)
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||||||
{
|
{
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if (narg < 5) error->all(FLERR,"Illegal fix box/relax command");
|
if (narg < 5) error->all(FLERR,"Illegal fix box/relax command");
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||||||
|
|
||||||
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@ -33,7 +33,8 @@ enum{COMPUTE,FIX,VARIABLE};
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/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
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||||||
|
|
||||||
FixController::FixController(LAMMPS *lmp, int narg, char **arg) :
|
FixController::FixController(LAMMPS *lmp, int narg, char **arg) :
|
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Fix(lmp, narg, arg)
|
Fix(lmp, narg, arg),
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|
pvID(NULL), cvID(NULL)
|
||||||
{
|
{
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if (narg != 11) error->all(FLERR,"Illegal fix controller command");
|
if (narg != 11) error->all(FLERR,"Illegal fix controller command");
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||||||
|
|
||||||
@ -50,8 +51,6 @@ FixController::FixController(LAMMPS *lmp, int narg, char **arg) :
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ki = force->numeric(FLERR,arg[6]);
|
ki = force->numeric(FLERR,arg[6]);
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||||||
kd = force->numeric(FLERR,arg[7]);
|
kd = force->numeric(FLERR,arg[7]);
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||||||
|
|
||||||
pvID = cvID = NULL;
|
|
||||||
|
|
||||||
// process variable arg
|
// process variable arg
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||||||
|
|
||||||
int iarg = 8;
|
int iarg = 8;
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||||||
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|||||||
@ -46,7 +46,8 @@ enum{NO_REMAP,X_REMAP,V_REMAP};
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|||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
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");
|
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)
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|||||||
next_reneighbor = -1;
|
next_reneighbor = -1;
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||||||
|
|
||||||
nrigid = 0;
|
nrigid = 0;
|
||||||
rfix = NULL;
|
|
||||||
flip = 0;
|
flip = 0;
|
||||||
|
|
||||||
if (force_reneighbor) irregular = new Irregular(lmp);
|
if (force_reneighbor) irregular = new Irregular(lmp);
|
||||||
@ -368,10 +368,12 @@ FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
|
|||||||
|
|
||||||
FixDeform::~FixDeform()
|
FixDeform::~FixDeform()
|
||||||
{
|
{
|
||||||
|
if(set) {
|
||||||
for (int i = 0; i < 6; i++) {
|
for (int i = 0; i < 6; i++) {
|
||||||
delete [] set[i].hstr;
|
delete [] set[i].hstr;
|
||||||
delete [] set[i].hratestr;
|
delete [] set[i].hratestr;
|
||||||
}
|
}
|
||||||
|
}
|
||||||
delete [] set;
|
delete [] set;
|
||||||
delete [] rfix;
|
delete [] rfix;
|
||||||
|
|
||||||
|
|||||||
@ -26,12 +26,12 @@ using namespace FixConst;
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixEnforce2D::FixEnforce2D(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg != 3) error->all(FLERR,"Illegal fix enforce2d command");
|
||||||
|
|
||||||
nfixlist = 0;
|
nfixlist = 0;
|
||||||
flist = NULL;
|
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|||||||
@ -29,7 +29,8 @@ enum{PF_CALLBACK,PF_ARRAY};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixExternal::FixExternal(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
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
|
// perform initial allocation of atom-based array
|
||||||
// register with Atom class
|
// register with Atom class
|
||||||
|
|
||||||
fexternal = NULL;
|
|
||||||
grow_arrays(atom->nmax);
|
grow_arrays(atom->nmax);
|
||||||
atom->add_callback(0);
|
atom->add_callback(0);
|
||||||
|
|
||||||
|
|||||||
@ -37,7 +37,8 @@ enum{CONSTANT,EQUAL};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg < 5) error->all(FLERR,"Illegal fix gravity command");
|
||||||
|
|
||||||
|
|||||||
@ -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
|
// dgroupbit = bitmask of dynamic group
|
||||||
// group ID is last part of fix ID
|
// 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
|
// process optional args
|
||||||
|
|
||||||
regionflag = 0;
|
regionflag = 0;
|
||||||
idregion = NULL;
|
|
||||||
varflag = 0;
|
varflag = 0;
|
||||||
idvar = NULL;
|
|
||||||
nevery = 1;
|
nevery = 1;
|
||||||
|
|
||||||
int iarg = 3;
|
int iarg = 3;
|
||||||
|
|||||||
@ -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");
|
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
|
// optional args
|
||||||
|
|
||||||
iregion = -1;
|
iregion = -1;
|
||||||
idregion = NULL;
|
|
||||||
|
|
||||||
int iarg = 5;
|
int iarg = 5;
|
||||||
while (iarg < narg) {
|
while (iarg < narg) {
|
||||||
@ -82,8 +82,6 @@ FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
|
|||||||
scale = 1.0;
|
scale = 1.0;
|
||||||
|
|
||||||
maxatom = 0;
|
maxatom = 0;
|
||||||
vheat = NULL;
|
|
||||||
vscale = NULL;
|
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|||||||
@ -40,7 +40,8 @@ enum{INSIDE,OUTSIDE};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixIndent::FixIndent(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg < 4) error->all(FLERR,"Illegal fix indent command");
|
||||||
|
|
||||||
|
|||||||
@ -51,7 +51,9 @@ enum{CONSTANT,EQUAL,ATOM};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg < 7) error->all(FLERR,"Illegal fix langevin command");
|
||||||
|
|
||||||
@ -61,7 +63,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
|
|||||||
extscalar = 1;
|
extscalar = 1;
|
||||||
nevery = 1;
|
nevery = 1;
|
||||||
|
|
||||||
tstr = NULL;
|
|
||||||
if (strstr(arg[3],"v_") == arg[3]) {
|
if (strstr(arg[3],"v_") == arg[3]) {
|
||||||
int n = strlen(&arg[3][2]) + 1;
|
int n = strlen(&arg[3][2]) + 1;
|
||||||
tstr = new char[n];
|
tstr = new char[n];
|
||||||
|
|||||||
@ -24,12 +24,9 @@ using namespace FixConst;
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixMinimize::FixMinimize(LAMMPS *lmp, int narg, char **arg) :
|
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
|
// register callback to this fix from Atom class
|
||||||
// don't perform initial allocation here, must wait until add_vector()
|
// don't perform initial allocation here, must wait until add_vector()
|
||||||
|
|
||||||
|
|||||||
@ -47,7 +47,9 @@ enum{EQUAL,ATOM};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg < 4) error->all(FLERR,"Illegal fix move command");
|
||||||
|
|
||||||
@ -65,8 +67,6 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
|
|||||||
// parse args
|
// parse args
|
||||||
|
|
||||||
int iarg;
|
int iarg;
|
||||||
xvarstr = yvarstr = zvarstr = NULL;
|
|
||||||
vxvarstr = vyvarstr = vzvarstr = NULL;
|
|
||||||
|
|
||||||
if (strcmp(arg[3],"linear") == 0) {
|
if (strcmp(arg[3],"linear") == 0) {
|
||||||
if (narg < 7) error->all(FLERR,"Illegal fix move command");
|
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
|
// perform initial allocation of atom-based array
|
||||||
// register with Atom class
|
// register with Atom class
|
||||||
|
|
||||||
xoriginal = NULL;
|
|
||||||
toriginal = NULL;
|
|
||||||
qoriginal = NULL;
|
|
||||||
grow_arrays(atom->nmax);
|
grow_arrays(atom->nmax);
|
||||||
atom->add_callback(0);
|
atom->add_callback(0);
|
||||||
atom->add_callback(1);
|
atom->add_callback(1);
|
||||||
|
|||||||
@ -50,7 +50,11 @@ enum{ISO,ANISO,TRICLINIC};
|
|||||||
NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion
|
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");
|
if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command");
|
||||||
|
|
||||||
|
|||||||
@ -37,7 +37,8 @@ enum{ISO,ANISO};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg < 5) error->all(FLERR,"Illegal fix press/berendsen command");
|
||||||
|
|
||||||
|
|||||||
@ -28,7 +28,8 @@ using namespace FixConst;
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg < 5) error->all(FLERR,"Illegal fix print command");
|
||||||
nevery = force->inumeric(FLERR,arg[3]);
|
nevery = force->inumeric(FLERR,arg[3]);
|
||||||
|
|||||||
@ -29,7 +29,8 @@ enum{MOLECULE,CHARGE,RMASS,INTEGER,DOUBLE};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg < 4) error->all(FLERR,"Illegal fix property/atom command");
|
||||||
|
|
||||||
|
|||||||
@ -23,7 +23,8 @@ using namespace FixConst;
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixReadRestart::FixReadRestart(LAMMPS *lmp, int narg, char **arg) :
|
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]);
|
nextra = force->inumeric(FLERR,arg[3]);
|
||||||
int nfix = force->inumeric(FLERR,arg[4]);
|
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
|
// perform initial allocation of atom-based array
|
||||||
// register with Atom class
|
// register with Atom class
|
||||||
|
|
||||||
count = NULL;
|
|
||||||
extra = NULL;
|
|
||||||
grow_arrays(atom->nmax);
|
grow_arrays(atom->nmax);
|
||||||
atom->add_callback(0);
|
atom->add_callback(0);
|
||||||
|
|
||||||
|
|||||||
@ -24,7 +24,8 @@ using namespace FixConst;
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixRespa::FixRespa(LAMMPS *lmp, int narg, char **arg) :
|
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
|
// nlevels = # of rRESPA levels
|
||||||
|
|
||||||
|
|||||||
@ -44,7 +44,8 @@ enum{BOND,ANGLE,DIHEDRAL};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg < 4) error->all(FLERR,"Illegal fix restrain command");
|
||||||
|
|
||||||
@ -57,10 +58,6 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
|
|||||||
// parse args
|
// parse args
|
||||||
|
|
||||||
nrestrain = maxrestrain = 0;
|
nrestrain = maxrestrain = 0;
|
||||||
rstyle = NULL;
|
|
||||||
ids = NULL;
|
|
||||||
kstart = kstop = NULL;
|
|
||||||
target = cos_target = sin_target = NULL;
|
|
||||||
|
|
||||||
int iarg = 3;
|
int iarg = 3;
|
||||||
while (iarg < narg) {
|
while (iarg < narg) {
|
||||||
|
|||||||
@ -34,7 +34,8 @@ enum{NONE,CONSTANT,EQUAL,ATOM};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixSetForce::FixSetForce(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg < 6) error->all(FLERR,"Illegal fix setforce command");
|
||||||
|
|
||||||
|
|||||||
@ -34,7 +34,8 @@ enum{NPARTNER,PERPARTNER};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixShearHistory::FixShearHistory(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
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
|
// perform initial allocation of atom-based arrays
|
||||||
// register with atom class
|
// register with atom class
|
||||||
|
|
||||||
npartner = NULL;
|
|
||||||
partner = NULL;
|
|
||||||
shearpartner = NULL;
|
|
||||||
grow_arrays(atom->nmax);
|
grow_arrays(atom->nmax);
|
||||||
atom->add_callback(0);
|
atom->add_callback(0);
|
||||||
atom->add_callback(1);
|
atom->add_callback(1);
|
||||||
|
|
||||||
ipage = NULL;
|
|
||||||
dpage = NULL;
|
|
||||||
pgsize = oneatom = 0;
|
pgsize = oneatom = 0;
|
||||||
|
|
||||||
// initialize npartner to 0 so neighbor list creation is OK the 1st time
|
// initialize npartner to 0 so neighbor list creation is OK the 1st time
|
||||||
|
|||||||
@ -37,7 +37,8 @@ enum{TETHER,COUPLE};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixSpring::FixSpring(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
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;
|
respa_level_support = 1;
|
||||||
ilevel_respa = 0;
|
ilevel_respa = 0;
|
||||||
|
|
||||||
group2 = NULL;
|
|
||||||
|
|
||||||
if (strcmp(arg[3],"tether") == 0) {
|
if (strcmp(arg[3],"tether") == 0) {
|
||||||
if (narg != 9) error->all(FLERR,"Illegal fix spring command");
|
if (narg != 9) error->all(FLERR,"Illegal fix spring command");
|
||||||
styleflag = TETHER;
|
styleflag = TETHER;
|
||||||
|
|||||||
@ -34,7 +34,8 @@ using namespace FixConst;
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixSpringChunk::FixSpringChunk(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
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]);
|
strcpy(idcom,arg[5]);
|
||||||
|
|
||||||
esprings = 0.0;
|
esprings = 0.0;
|
||||||
com0 = fcom = NULL;
|
|
||||||
nchunk = 0;
|
nchunk = 0;
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|||||||
@ -32,7 +32,8 @@ using namespace FixConst;
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixSpringSelf::FixSpringSelf(LAMMPS *lmp, int narg, char **arg) :
|
FixSpringSelf::FixSpringSelf(LAMMPS *lmp, int narg, char **arg) :
|
||||||
Fix(lmp, narg, arg)
|
Fix(lmp, narg, arg),
|
||||||
|
xoriginal(NULL)
|
||||||
{
|
{
|
||||||
if ((narg < 4) || (narg > 5))
|
if ((narg < 4) || (narg > 5))
|
||||||
error->all(FLERR,"Illegal fix spring/self command");
|
error->all(FLERR,"Illegal fix spring/self command");
|
||||||
|
|||||||
@ -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");
|
if (narg != 6) error->all(FLERR,"Illegal fix store command");
|
||||||
|
|
||||||
|
|||||||
@ -26,7 +26,8 @@ using namespace FixConst;
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixStoreForce::FixStoreForce(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg < 3) error->all(FLERR,"Illegal fix store/coord command");
|
||||||
|
|
||||||
|
|||||||
@ -37,7 +37,9 @@ enum{KEYWORD,COMPUTE,FIX,VARIABLE,DNAME,INAME};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg < 5) error->all(FLERR,"Illegal fix store/state command");
|
||||||
|
|
||||||
|
|||||||
@ -35,7 +35,8 @@ enum{CONSTANT,EQUAL};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg != 6) error->all(FLERR,"Illegal fix temp/berendsen command");
|
||||||
|
|
||||||
|
|||||||
@ -41,7 +41,8 @@ enum{CONSTANT,EQUAL};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixTempCSLD::FixTempCSLD(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg != 7) error->all(FLERR,"Illegal fix temp/csld command");
|
||||||
|
|
||||||
|
|||||||
@ -113,7 +113,8 @@ double FixTempCSVR::resamplekin(double ekin_old, double ekin_new){
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg != 7) error->all(FLERR,"Illegal fix temp/csvr command");
|
||||||
|
|
||||||
|
|||||||
@ -37,7 +37,8 @@ enum{CONSTANT,EQUAL};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg < 8) error->all(FLERR,"Illegal fix temp/rescale command");
|
||||||
|
|
||||||
|
|||||||
@ -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");
|
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
|
// perform initial allocation of atom-based arrays
|
||||||
// register with Atom class
|
// register with Atom class
|
||||||
|
|
||||||
xf = NULL;
|
|
||||||
xold = NULL;
|
|
||||||
grow_arrays(atom->nmax);
|
grow_arrays(atom->nmax);
|
||||||
atom->add_callback(0);
|
atom->add_callback(0);
|
||||||
|
|
||||||
|
|||||||
@ -37,7 +37,8 @@ enum{SCALAR,VECTOR};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
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
|
// evaluate equal-style or vector-style variable
|
||||||
|
|
||||||
} else if (which[i] == VARIABLE)
|
} else if (which[i] == VARIABLE) {
|
||||||
if (argindex[i] == 0)
|
if (argindex[i] == 0)
|
||||||
result[i] = input->variable->compute_equal(m);
|
result[i] = input->variable->compute_equal(m);
|
||||||
else {
|
else {
|
||||||
@ -305,6 +306,7 @@ void FixVector::end_of_step()
|
|||||||
else result[i] = varvec[index-1];
|
else result[i] = varvec[index-1];
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
}
|
||||||
|
|
||||||
// trigger computes on next needed step
|
// trigger computes on next needed step
|
||||||
|
|
||||||
|
|||||||
@ -27,7 +27,8 @@ using namespace FixConst;
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixViscous::FixViscous(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg < 4) error->all(FLERR,"Illegal fix viscous command");
|
||||||
|
|
||||||
|
|||||||
@ -35,7 +35,8 @@ enum{NONE=0,EDGE,CONSTANT,VARIABLE};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
|
FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
|
||||||
Fix(lmp, narg, arg)
|
Fix(lmp, narg, arg),
|
||||||
|
nwall(0)
|
||||||
{
|
{
|
||||||
scalar_flag = 1;
|
scalar_flag = 1;
|
||||||
vector_flag = 1;
|
vector_flag = 1;
|
||||||
@ -47,7 +48,6 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
|
|||||||
|
|
||||||
// parse args
|
// parse args
|
||||||
|
|
||||||
nwall = 0;
|
|
||||||
int scaleflag = 1;
|
int scaleflag = 1;
|
||||||
fldflag = 0;
|
fldflag = 0;
|
||||||
int pbcflag = 0;
|
int pbcflag = 0;
|
||||||
|
|||||||
@ -34,7 +34,8 @@ enum{NONE=0,EDGE,CONSTANT,VARIABLE};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg < 4) error->all(FLERR,"Illegal fix wall/reflect command");
|
||||||
|
|
||||||
|
|||||||
@ -34,7 +34,8 @@ enum{LJ93,LJ126,COLLOID,HARMONIC};
|
|||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) :
|
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");
|
if (narg != 8) error->all(FLERR,"Illegal fix wall/region command");
|
||||||
|
|
||||||
|
|||||||
Reference in New Issue
Block a user