ICODE-ADC/lammps
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remove changes left behind from GLE merge

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This commit is contained in:
Axel Kohlmeyer
2014-08-08 11:25:04 -04:00
parent 4a197537c0
commit cb8a838a63
2 changed files with 10 additions and 15 deletions
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24
src/atom.cpp
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@ -54,7 +54,6 @@ enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files
Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
{
natoms = 0;
ns = 0; //!GLE
nlocal = nghost = nmax = 0;
ntypes = 0;
nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0;
@ -75,7 +74,6 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
type = mask = NULL;
image = NULL;
x = v = f = NULL;
s = NULL; //!GLE
molecule = NULL;
molindex = molatom = NULL;
@ -209,7 +207,6 @@ Atom::~Atom()
memory->destroy(x);
memory->destroy(v);
memory->destroy(f);
memory->destroy(s); //!GLE
memory->destroy(molecule);
memory->destroy(molindex);
@ -572,7 +569,7 @@ void Atom::tag_check()
if (minall < 0) error->all(FLERR,"Atom ID is negative");
if (maxall >= MAXTAGINT) error->all(FLERR,"Atom ID is too big");
if (maxall > 0 && minall == 0) error->all(FLERR,"Atom ID is zero");
if (maxall == 0 && tag_enable && natoms)
if (maxall == 0 && tag_enable && natoms)
error->all(FLERR,"Not all atom IDs are 0");
}
@ -690,23 +687,23 @@ void Atom::deallocate_topology()
memory->destroy(atom->angle_atom3);
atom->angle_type = NULL;
atom->angle_atom1 = atom->angle_atom2 = atom->angle_atom3 = NULL;
memory->destroy(atom->dihedral_type);
memory->destroy(atom->dihedral_atom1);
memory->destroy(atom->dihedral_atom2);
memory->destroy(atom->dihedral_atom3);
memory->destroy(atom->dihedral_atom4);
atom->dihedral_type = NULL;
atom->dihedral_atom1 = atom->dihedral_atom2 =
atom->dihedral_atom1 = atom->dihedral_atom2 =
atom->dihedral_atom3 = atom->dihedral_atom4 = NULL;
memory->destroy(atom->improper_type);
memory->destroy(atom->improper_atom1);
memory->destroy(atom->improper_atom2);
memory->destroy(atom->improper_atom3);
memory->destroy(atom->improper_atom4);
atom->improper_type = NULL;
atom->improper_atom1 = atom->improper_atom2 =
atom->improper_atom1 = atom->improper_atom2 =
atom->improper_atom3 = atom->improper_atom4 = NULL;
}
@ -819,7 +816,7 @@ void Atom::data_atoms(int n, char *buf)
(((imageint) (atoi(values[iptr+2]) + IMGMAX) & IMGMASK) << IMG2BITS);
else imagedata = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
xdata[0] = atof(values[xptr]);
xdata[1] = atof(values[xptr+1]);
xdata[2] = atof(values[xptr+2]);
@ -1008,7 +1005,7 @@ void Atom::data_dihedrals(int n, char *buf, int *count)
for (int i = 0; i < n; i++) {
next = strchr(buf,'\n');
*next = '\0';
sscanf(buf,"%d %d "
sscanf(buf,"%d %d "
TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
&tmp,&itype,&atom1,&atom2,&atom3,&atom4);
if (atom1 <= 0 || atom1 > map_tag_max ||
@ -1086,7 +1083,7 @@ void Atom::data_impropers(int n, char *buf, int *count)
for (int i = 0; i < n; i++) {
next = strchr(buf,'\n');
*next = '\0';
sscanf(buf,"%d %d "
sscanf(buf,"%d %d "
TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
&tmp,&itype,&atom1,&atom2,&atom3,&atom4);
if (atom1 <= 0 || atom1 > map_tag_max ||
@ -1405,7 +1402,7 @@ int Atom::shape_consistency(int itype,
void Atom::add_molecule(int narg, char **arg)
{
if (narg < 2) error->all(FLERR,"Illegal molecule command");
if (find_molecule(arg[0]) >= 0)
if (find_molecule(arg[0]) >= 0)
error->all(FLERR,"Reuse of molecule template ID");
int nprevious = nmolecule;
@ -1446,7 +1443,7 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom,
if (onemol->qflag && q_flag) q[ilocal] = onemol->q[iatom];
if (onemol->radiusflag && radius_flag) radius[ilocal] = onemol->radius[iatom];
if (onemol->rmassflag && rmass_flag) rmass[ilocal] = onemol->rmass[iatom];
else if (rmass_flag)
else if (rmass_flag)
rmass[ilocal] = 4.0*MY_PI/3.0 *
radius[ilocal]*radius[ilocal]*radius[ilocal];
@ -1912,7 +1909,6 @@ void *Atom::extract(char *name)
if (strcmp(name,"x") == 0) return (void *) x;
if (strcmp(name,"v") == 0) return (void *) v;
if (strcmp(name,"f") == 0) return (void *) f;
if (strcmp(name,"s") == 0) return (void *) s; //!GLE
if (strcmp(name,"molecule") == 0) return (void *) molecule;
if (strcmp(name,"q") == 0) return (void *) q;
if (strcmp(name,"mu") == 0) return (void *) mu;