jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11243 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-01-14 16:17:20 +00:00
parent 35814a93eb
commit a1ef01fc1a
99 changed files with 358 additions and 348 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
src/DIPOLE/atom_vec_dipole.cpp
View File

@ -628,7 +628,7 @@ int AtomVecDipole::unpack_exchange(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
q[nlocal] = buf[m++];
mu[nlocal][0] = buf[m++];
@ -719,7 +719,7 @@ int AtomVecDipole::unpack_restart(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -756,8 +756,8 @@ void AtomVecDipole::create_atom(int itype, double *coord)
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -776,7 +776,7 @@ void AtomVecDipole::create_atom(int itype, double *coord)
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecDipole::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);

4
src/DIPOLE/atom_vec_dipole.h
View File

@ -50,7 +50,7 @@ class AtomVecDipole : public AtomVec {
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **);
void pack_data(double **);
int pack_data_hybrid(int, double *);
@ -60,7 +60,7 @@ class AtomVecDipole : public AtomVec {
private:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
double *q,**mu,**omega,**torque;
};

8
src/GRANULAR/fix_pour.cpp
View File

@ -468,8 +468,8 @@ void FixPour::pre_exchange()
coords[0][1] = coord[1];
coords[0][2] = coord[2];
coords[0][3] = radtmp;
imageflags[0] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
imageflags[0] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
} else {
if (dimension == 3) {
r[0] = random->uniform() - 0.5;
@ -496,8 +496,8 @@ void FixPour::pre_exchange()
if (onemol->radiusflag) coords[i][3] = onemol->radius[i];
else coords[i][3] = 0.5;
imageflags[i] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
imageflags[i] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
domain->remap(coords[i],imageflags[i]);
}
}

8
src/MC/fix_gcmc.cpp
View File

@ -350,8 +350,8 @@ void FixGCMC::init()
zz = exp(beta*chemical_potential)/(pow(lambda,3.0));
if (pressure_flag) zz = pressure*fugacity_coeff*beta/force->nktv2p;
imagetmp = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
imagetmp = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
}
/* ----------------------------------------------------------------------
@ -659,7 +659,7 @@ void FixGCMC::attempt_molecule_rotation()
get_rotation_matrix(max_rotation_angle,&rot[0]);
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double energy_after = 0.0;
int n = 0;
for (int i = 0; i < nlocal; i++) {
@ -814,7 +814,7 @@ void FixGCMC::attempt_molecule_insertion()
int k = 0;
double **x = atom->x;
double **v = atom->v;
tagint *image = atom->image;
imageint *image = atom->image;
int *molecule = atom->molecule;
int *tag = atom->tag;
for (int i = 0; i < natoms_per_molecule; i++) {

2
src/MC/fix_gcmc.h
View File

@ -94,7 +94,7 @@ class FixGCMC : public Fix {
double **cutsq;
double **atom_coord;
double *model_atom_buf;
tagint imagetmp;
imageint imagetmp;
class Pair *pair;

2
src/MISC/compute_msd_nongauss.cpp
View File

@ -55,7 +55,7 @@ void ComputeMSDNonGauss::compute_vector()
double **x = atom->x;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double *h = domain->h;

4
src/MISC/fix_deposit.cpp
View File

@ -361,8 +361,8 @@ void FixDeposit::pre_exchange()
coords[i][1] += coord[1];
coords[i][2] += coord[2];
imageflags[i] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
imageflags[i] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
domain->remap(coords[i],imageflags[i]);
}
}

2
src/MISC/fix_efield.cpp
View File

@ -248,7 +248,7 @@ void FixEfield::post_force(int vflag)
double **f = atom->f;
double *q = atom->q;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
// reallocate efield array if necessary

12
src/MOLECULE/atom_vec_angle.cpp
View File

@ -597,7 +597,7 @@ int AtomVecAngle::unpack_exchange(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
molecule[nlocal] = (int) ubuf(buf[m++]).i;
@ -669,7 +669,7 @@ int AtomVecAngle::pack_restart(int i, double *buf)
buf[m++] = tag[i];
buf[m++] = type[i];
buf[m++] = mask[i];
*((tagint *) &buf[m++]) = image[i];
*((imageint *) &buf[m++]) = image[i];
buf[m++] = v[i][0];
buf[m++] = v[i][1];
buf[m++] = v[i][2];
@ -720,7 +720,7 @@ int AtomVecAngle::unpack_restart(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -769,8 +769,8 @@ void AtomVecAngle::create_atom(int itype, double *coord)
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -788,7 +788,7 @@ void AtomVecAngle::create_atom(int itype, double *coord)
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecAngle::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);

4
src/MOLECULE/atom_vec_angle.h
View File

@ -49,7 +49,7 @@ class AtomVecAngle : public AtomVec {
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **);
void pack_data(double **);
int pack_data_hybrid(int, double *);
@ -59,7 +59,7 @@ class AtomVecAngle : public AtomVec {
protected:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
int *molecule;
int **nspecial,**special;

10
src/MOLECULE/atom_vec_bond.cpp
View File

@ -568,7 +568,7 @@ int AtomVecBond::unpack_exchange(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
molecule[nlocal] = (int) ubuf(buf[m++]).i;
@ -675,7 +675,7 @@ int AtomVecBond::unpack_restart(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -716,8 +716,8 @@ void AtomVecBond::create_atom(int itype, double *coord)
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -734,7 +734,7 @@ void AtomVecBond::create_atom(int itype, double *coord)
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecBond::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);

4
src/MOLECULE/atom_vec_bond.h
View File

@ -48,7 +48,7 @@ class AtomVecBond : public AtomVec {
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **);
void pack_data(double **);
int pack_data_hybrid(int, double *);
@ -58,7 +58,7 @@ class AtomVecBond : public AtomVec {
private:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
int *molecule;
int **nspecial,**special;

10
src/MOLECULE/atom_vec_full.cpp
View File

@ -685,7 +685,7 @@ int AtomVecFull::unpack_exchange(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
q[nlocal] = buf[m++];
molecule[nlocal] = (int) ubuf(buf[m++]).i;
@ -847,7 +847,7 @@ int AtomVecFull::unpack_restart(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -915,8 +915,8 @@ void AtomVecFull::create_atom(int itype, double *coord)
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -937,7 +937,7 @@ void AtomVecFull::create_atom(int itype, double *coord)
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecFull::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);

4
src/MOLECULE/atom_vec_full.h
View File

@ -49,7 +49,7 @@ class AtomVecFull : public AtomVec {
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **);
void pack_data(double **);
int pack_data_hybrid(int, double *);
@ -59,7 +59,7 @@ class AtomVecFull : public AtomVec {
protected:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
double *q;
int *molecule;

10
src/MOLECULE/atom_vec_molecular.cpp
View File

@ -672,7 +672,7 @@ int AtomVecMolecular::unpack_exchange(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
molecule[nlocal] = (int) ubuf(buf[m++]).i;
@ -832,7 +832,7 @@ int AtomVecMolecular::unpack_restart(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -899,8 +899,8 @@ void AtomVecMolecular::create_atom(int itype, double *coord)
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -920,7 +920,7 @@ void AtomVecMolecular::create_atom(int itype, double *coord)
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecMolecular::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecMolecular::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);

4
src/MOLECULE/atom_vec_molecular.h
View File

@ -48,7 +48,7 @@ class AtomVecMolecular : public AtomVec {
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **);
void pack_data(double **);
int pack_data_hybrid(int, double *);
@ -58,7 +58,7 @@ class AtomVecMolecular : public AtomVec {
private:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
int *molecule;
int **nspecial,**special;

10
src/PERI/atom_vec_peri.cpp
View File

@ -634,7 +634,7 @@ int AtomVecPeri::unpack_exchange(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
vfrac[nlocal] = buf[m++];
rmass[nlocal] = buf[m++];
@ -728,7 +728,7 @@ int AtomVecPeri::unpack_restart(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -766,8 +766,8 @@ void AtomVecPeri::create_atom(int itype, double *coord)
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -787,7 +787,7 @@ void AtomVecPeri::create_atom(int itype, double *coord)
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecPeri::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);

4
src/PERI/atom_vec_peri.h
View File

@ -50,7 +50,7 @@ class AtomVecPeri : public AtomVec {
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **);
void pack_data(double **);
int pack_data_hybrid(int, double *);
@ -60,7 +60,7 @@ class AtomVecPeri : public AtomVec {
private:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
double *vfrac,*density,*rmass,*s0,**x0;
};

10
src/POEMS/fix_poems.cpp
View File

@ -374,7 +374,7 @@ void FixPOEMS::init()
// only count joint atoms in 1st body
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double **x = atom->x;
double **v = atom->v;
@ -610,7 +610,7 @@ void FixPOEMS::setup(int vflag)
// only count joint atoms in 1st body
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double **x = atom->x;
double **v = atom->v;
@ -724,7 +724,7 @@ void FixPOEMS::post_force(int vflag)
int xbox,ybox,zbox;
double dx,dy,dz;
tagint *image = atom->image;
imageint *image = atom->image;
double **x = atom->x;
double **f = atom->f;
int nlocal = atom->nlocal;
@ -1355,7 +1355,7 @@ void FixPOEMS::set_xv()
double x0,x1,x2,v0,v1,v2,fc0,fc1,fc2,massone;
double vr[6];
tagint *image = atom->image;
imageint *image = atom->image;
double **x = atom->x;
double **v = atom->v;
double **f = atom->f;
@ -1459,7 +1459,7 @@ void FixPOEMS::set_v()
double **x = atom->x;
double **v = atom->v;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double xprd = domain->xprd;

2
src/REPLICA/compute_event_displace.cpp
View File

@ -97,7 +97,7 @@ double ComputeEventDisplace::compute_scalar()
double **x = atom->x;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double *h = domain->h;

12
src/REPLICA/fix_event.cpp
View File

@ -81,7 +81,7 @@ int FixEvent::setmask()
void FixEvent::store_event()
{
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
@ -97,7 +97,7 @@ void FixEvent::store_event()
void FixEvent::restore_event()
{
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
@ -108,8 +108,8 @@ void FixEvent::restore_event()
// since xevent is unwrapped coordinate, need to
// adjust image flags when remapping
image[i] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMASK;
image[i] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMASK;
domain->remap(x[i],image[i]);
}
@ -125,7 +125,7 @@ void FixEvent::store_state()
{
double **x = atom->x;
double **v = atom->v;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
@ -148,7 +148,7 @@ void FixEvent::restore_state()
{
double **x = atom->x;
double **v = atom->v;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {

8
src/REPLICA/tad.cpp
View File

@ -814,7 +814,7 @@ void TAD::store_state()
{
double **x = atom->x;
double **v = atom->v;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double **astore = fix_revert->astore;
@ -826,7 +826,7 @@ void TAD::store_state()
astore[i][3] = v[i][0];
astore[i][4] = v[i][1];
astore[i][5] = v[i][2];
*((tagint *) &astore[i][6]) = image[i];
*((imageint *) &astore[i][6]) = image[i];
}
}
@ -839,7 +839,7 @@ void TAD::revert_state()
{
double **x = atom->x;
double **v = atom->v;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double **astore = fix_revert->astore;
@ -851,7 +851,7 @@ void TAD::revert_state()
v[i][0] = -astore[i][3];
v[i][1] = -astore[i][4];
v[i][2] = -astore[i][5];
image[i] = *((tagint *) &astore[i][6]);
image[i] = *((imageint *) &astore[i][6]);
}
}

22
src/RIGID/fix_rigid.cpp
View File

@ -696,7 +696,7 @@ void FixRigid::setup(int vflag)
// torque = torque on each rigid body
tagint *image = atom->image;
imageint *image = atom->image;
double **x = atom->x;
double dx,dy,dz;
@ -877,7 +877,7 @@ void FixRigid::final_integrate()
// sum over atoms to get force and torque on rigid body
tagint *image = atom->image;
imageint *image = atom->image;
double **x = atom->x;
double **f = atom->f;
int nlocal = atom->nlocal;
@ -1044,7 +1044,7 @@ void FixRigid::final_integrate_respa(int ilevel, int iloop)
void FixRigid::pre_neighbor()
{
tagint original,oldimage,newimage;
imageint original,oldimage,newimage;
for (int ibody = 0; ibody < nbody; ibody++) {
original = imagebody[ibody];
@ -1069,11 +1069,11 @@ void FixRigid::pre_neighbor()
// subtracting remapflag = new-old keeps ix,iy,iz near 0
// so body is always in central simulation box
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
int ibody;
tagint idim,otherdims;
imageint idim,otherdims;
for (int i = 0; i < nlocal; i++) {
if (body[i] == -1) continue;
@ -1219,7 +1219,7 @@ void FixRigid::set_xv()
double xy,xz,yz;
double ione[3],exone[3],eyone[3],ezone[3],vr[6],p[3][3];
tagint *image = atom->image;
imageint *image = atom->image;
double **x = atom->x;
double **v = atom->v;
double **f = atom->f;
@ -1401,7 +1401,7 @@ void FixRigid::set_v()
double *rmass = atom->rmass;
double *mass = atom->mass;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double xprd = domain->xprd;
@ -1615,7 +1615,7 @@ void FixRigid::setup_bodies_static()
// error if image flag is not 0 in a non-periodic dim
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *periodicity = domain->periodicity;
double xprd = domain->xprd;
@ -1684,8 +1684,8 @@ void FixRigid::setup_bodies_static()
// then remap the xcm of each body back into simulation box if needed
for (ibody = 0; ibody < nbody; ibody++)
imagebody[ibody] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
imagebody[ibody] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
pre_neighbor();
@ -2040,7 +2040,7 @@ void FixRigid::setup_bodies_dynamic()
double **v = atom->v;
double *rmass = atom->rmass;
double *mass = atom->mass;
tagint *image = atom->image;
imageint *image = atom->image;
int *type = atom->type;
int nlocal = atom->nlocal;

2
src/RIGID/fix_rigid.h
View File

@ -90,7 +90,7 @@ class FixRigid : public Fix {
double **omega; // angular velocity of each in space coords
double **torque; // torque on each rigid body in space coords
double **quat; // quaternion of each rigid body
tagint *imagebody; // image flags of xcm of each rigid body
imageint *imagebody; // image flags of xcm of each rigid body
double **fflag; // flag for on/off of center-of-mass force
double **tflag; // flag for on/off of center-of-mass torque
double **langextra; // Langevin thermostat forces and torques

2
src/RIGID/fix_rigid_nh.cpp
View File

@ -612,7 +612,7 @@ void FixRigidNH::final_integrate()
// sum over atoms to get force and torque on rigid body
tagint *image = atom->image;
imageint *image = atom->image;
double **x = atom->x;
double **f = atom->f;
int nlocal = atom->nlocal;

30
src/RIGID/fix_rigid_small.cpp
View File

@ -391,7 +391,7 @@ void FixRigidSmall::setup(int vflag)
double **x = atom->x;
double **f = atom->f;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double *xcm,*fcm,*tcm;
@ -599,7 +599,7 @@ void FixRigidSmall::final_integrate()
// sum over atoms to get force and torque on rigid body
tagint *image = atom->image;
imageint *image = atom->image;
double **x = atom->x;
double **f = atom->f;
int nlocal = atom->nlocal;
@ -744,7 +744,7 @@ void FixRigidSmall::pre_neighbor()
{
// remap xcm and image flags of each body as needed
tagint original,oldimage,newimage;
imageint original,oldimage,newimage;
for (int ibody = 0; ibody < nlocal_body; ibody++) {
Body *b = &body[ibody];
@ -780,11 +780,11 @@ void FixRigidSmall::pre_neighbor()
// adjust image flags of any atom in a rigid body whose xcm was remapped
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
int ibody;
tagint idim,otherdims;
imageint idim,otherdims;
for (int i = 0; i < nlocal; i++) {
if (atom2body[i] < 0) continue;
@ -952,7 +952,7 @@ void FixRigidSmall::set_xv()
double xz = domain->xz;
double yz = domain->yz;
tagint *image = atom->image;
imageint *image = atom->image;
double **x = atom->x;
double **v = atom->v;
double **f = atom->f;
@ -1127,7 +1127,7 @@ void FixRigidSmall::set_v()
double *rmass = atom->rmass;
double *mass = atom->mass;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
// set v of each atom
@ -1246,7 +1246,7 @@ void FixRigidSmall::create_bodies()
// error check on image flags of atoms in rigid bodies
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -1498,7 +1498,7 @@ void FixRigidSmall::ring_nearest(int n, char *cbuf)
void FixRigidSmall::ring_farthest(int n, char *cbuf)
{
double **x = frsptr->atom->x;
tagint *image = frsptr->atom->image;
imageint *image = frsptr->atom->image;
int nlocal = frsptr->atom->nlocal;
double *buf = (double *) cbuf;
@ -1630,7 +1630,7 @@ void FixRigidSmall::setup_bodies_static()
// compute mass & center-of-mass of each rigid body
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double *xcm;
@ -1684,8 +1684,8 @@ void FixRigidSmall::setup_bodies_static()
// then remap the xcm of each body back into simulation box if needed
for (ibody = 0; ibody < nlocal_body; ibody++)
body[ibody].image = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
body[ibody].image = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
pre_neighbor();
@ -2045,7 +2045,7 @@ void FixRigidSmall::setup_bodies_dynamic()
double *rmass = atom->rmass;
double *mass = atom->mass;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double *xcm,*vcm,*acm;
@ -2496,8 +2496,8 @@ void FixRigidSmall::set_molecule(int nlocalprev, int tagprev,
b->angmom[0] = b->angmom[1] = b->angmom[2] = 0.0;
b->omega[0] = b->omega[1] = b->omega[2] = 0.0;
b->image = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
b->image = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
b->ilocal = i;
nlocal_body++;
}

2
src/RIGID/fix_rigid_small.h
View File

@ -97,7 +97,7 @@ class FixRigidSmall : public Fix {
double ez_space[3];
double angmom[3]; // space-frame angular momentum of body
double omega[3]; // space-frame omega of body
tagint image; // image flags of xcm
imageint image; // image flags of xcm
int remapflag[4]; // PBC remap flags
int ilocal; // index of owning atom
};

10
src/USER-AWPMD/atom_vec_wavepacket.cpp
View File

@ -740,7 +740,7 @@ int AtomVecWavepacket::unpack_exchange(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
q[nlocal] = buf[m++];
spin[nlocal] = (int) ubuf(buf[m++]).i;
@ -837,7 +837,7 @@ int AtomVecWavepacket::unpack_restart(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -878,8 +878,8 @@ void AtomVecWavepacket::create_atom(int itype, double *coord)
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -902,7 +902,7 @@ void AtomVecWavepacket::create_atom(int itype, double *coord)
AWPMD: 0-tag 1-type 2-q 3-spin 4-eradius 5-etag 6-cs_re 7-cs_im
------------------------------------------------------------------------- */
void AtomVecWavepacket::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;

4
src/USER-AWPMD/atom_vec_wavepacket.h
View File

@ -58,7 +58,7 @@ public:
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **);
void data_vel(int, char **);
int data_vel_hybrid(int, char **);
@ -74,7 +74,7 @@ public:
private:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
///\en spin: -1 or 1 for electron, 0 for ion (compatible with eff)

4
src/USER-COLVARS/fix_colvars.cpp
View File

@ -519,7 +519,7 @@ void FixColvars::setup(int vflag)
memory->create(comm_buf,nmax,"colvars:comm_buf");
const double * const * const x = atom->x;
const tagint * const image = atom->image;
const imageint * const image = atom->image;
const double xprd = domain->xprd;
const double yprd = domain->yprd;
@ -668,7 +668,7 @@ void FixColvars::post_force(int vflag)
const int * const tag = atom->tag;
const double * const * const x = atom->x;
double * const * const f = atom->f;
const tagint * const image = atom->image;
const imageint * const image = atom->image;
const double xprd = domain->xprd;
const double yprd = domain->yprd;

10
src/USER-EFF/atom_vec_electron.cpp
View File

@ -642,7 +642,7 @@ int AtomVecElectron::unpack_exchange(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
q[nlocal] = buf[m++];
spin[nlocal] = (int) ubuf(buf[m++]).i;
eradius[nlocal] = buf[m++];
@ -730,7 +730,7 @@ int AtomVecElectron::unpack_restart(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -766,8 +766,8 @@ void AtomVecElectron::create_atom(int itype, double *coord)
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -785,7 +785,7 @@ void AtomVecElectron::create_atom(int itype, double *coord)
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecElectron::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecElectron::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;

4
src/USER-EFF/atom_vec_electron.h
View File

@ -53,7 +53,7 @@ class AtomVecElectron : public AtomVec {
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **);
void data_vel(int, char **);
int data_vel_hybrid(int, char **);
@ -69,7 +69,7 @@ class AtomVecElectron : public AtomVec {
private:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
int *spin;
double *q,*eradius,*ervel,*erforce;

2
src/USER-LB/fix_lb_fluid.cpp
View File

@ -800,7 +800,7 @@ void FixLbFluid::calc_fluidforce(void)
double unwrap[3];
double dx,dy,dz;
double massone;
tagint *image = atom->image;
imageint *image = atom->image;
double *rmass = atom->rmass;
double *mass = atom->mass;
int *type = atom->type;

16
src/USER-LB/fix_lb_rigid_pc_sphere.cpp
View File

@ -345,8 +345,8 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
// set here, so image value will persist from run to run
for (ibody = 0; ibody < nbody; ibody++)
imagebody[ibody] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
imagebody[ibody] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
// print statistics
@ -466,7 +466,7 @@ void FixLbRigidPCSphere::init()
int *type = atom->type;
int nlocal = atom->nlocal;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double *rmass = atom->rmass;
double *mass = atom->mass;
int *periodicity = domain->periodicity;
@ -656,7 +656,7 @@ void FixLbRigidPCSphere::setup(int vflag)
int *type = atom->type;
int nlocal = atom->nlocal;
tagint *image = atom->image;
imageint *image = atom->image;
int *periodicity = domain->periodicity;
double unwrap[3];
@ -766,7 +766,7 @@ void FixLbRigidPCSphere::initial_integrate(int vflag)
int *type = atom->type;
int nlocal = atom->nlocal;
tagint *image = atom->image;
imageint *image = atom->image;
double unwrap[3];
double dx,dy,dz;
@ -951,7 +951,7 @@ void FixLbRigidPCSphere::final_integrate()
// sum over atoms to get force and torque on rigid body
double massone;
tagint *image = atom->image;
imageint *image = atom->image;
double **x = atom->x;
double **f = atom->f;
double **v = atom->v;
@ -1119,7 +1119,7 @@ void FixLbRigidPCSphere::set_v()
double *rmass = atom->rmass;
double *mass = atom->mass;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double xprd = domain->xprd;
@ -1211,7 +1211,7 @@ void FixLbRigidPCSphere::set_xv()
double *rmass = atom->rmass;
double *mass = atom->mass;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double xprd = domain->xprd;

4
src/USER-MISC/compute_temp_rotate.cpp
View File

@ -111,7 +111,7 @@ double ComputeTempRotate::compute_scalar()
double *mass = atom->mass;
double *rmass = atom->rmass;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -172,7 +172,7 @@ void ComputeTempRotate::compute_vector()
double *mass = atom->mass;
double *rmass = atom->rmass;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;

2
src/USER-MISC/fix_addtorque.cpp
View File

@ -165,7 +165,7 @@ void FixAddTorque::post_force(int vflag)
double **f = atom->f;
int *mask = atom->mask;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;

2
src/USER-MISC/fix_imd.cpp
View File

@ -825,7 +825,7 @@ void FixIMD::post_force(int vflag)
int *tag = atom->tag;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
int *mask = atom->mask;
struct commdata *buf;

4
src/USER-MISC/fix_ti_spring.cpp
View File

@ -64,7 +64,7 @@ FixTISpring::FixTISpring(LAMMPS *lmp, int narg, char **arg) :
double **x = atom->x;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
@ -157,7 +157,7 @@ void FixTISpring::post_force(int vflag)
double **x = atom->x;
double **f = atom->f;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double dx, dy, dz;

2
src/USER-MOLFILE/dump_molfile.cpp
View File

@ -308,7 +308,7 @@ void DumpMolfile::pack(int *ids)
int *tag = atom->tag;
int *type = atom->type;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;

4
src/USER-OMP/domain_omp.cpp
View File

@ -47,7 +47,7 @@ void DomainOMP::pbc()
const double * _noalias const hi = (triclinic == 0) ? boxhi : boxhi_lamda;
const double * _noalias const period = (triclinic == 0) ? prd : prd_lamda;
const int * _noalias const mask = atom->mask;
tagint * _noalias const image = atom->image;
imageint * _noalias const image = atom->image;
const int nlocal = atom->nlocal;
int i;
@ -55,7 +55,7 @@ void DomainOMP::pbc()
#pragma omp parallel for private(i) default(none) schedule(static)
#endif
for (i = 0; i < nlocal; i++) {
tagint idim,otherdims;
imageint idim,otherdims;
if (xperiodic) {
if (x[i].x < lo[0]) {

6
src/USER-OMP/fix_rigid_nh_omp.cpp
View File

@ -280,7 +280,7 @@ void FixRigidNHOMP::final_integrate()
double * const * _noalias const x = atom->x;
const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0];
const double * const * const torque_one = atom->torque;
const tagint * _noalias const image = atom->image;
const imageint * _noalias const image = atom->image;
const int nlocal = atom->nlocal;
// sum over atoms to get force and torque on rigid body
@ -611,7 +611,7 @@ void FixRigidNHOMP::set_xv_thr()
const double * _noalias const rmass = atom->rmass;
const double * _noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
const tagint * _noalias const image = atom->image;
const imageint * _noalias const image = atom->image;
double v0=0.0,v1=0.0,v2=0.0,v3=0.0,v4=0.0,v5=0.0;
@ -813,7 +813,7 @@ void FixRigidNHOMP::set_v_thr()
const double * _noalias const rmass = atom->rmass;
const double * _noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
const tagint * _noalias const image = atom->image;
const imageint * _noalias const image = atom->image;
const double xprd = domain->xprd;
const double yprd = domain->yprd;

6
src/USER-OMP/fix_rigid_omp.cpp
View File

@ -118,7 +118,7 @@ void FixRigidOMP::final_integrate()
double * const * _noalias const x = atom->x;
const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0];
const double * const * const torque_one = atom->torque;
const tagint * _noalias const image = atom->image;
const imageint * _noalias const image = atom->image;
const int nlocal = atom->nlocal;
// sum over atoms to get force and torque on rigid body
@ -315,7 +315,7 @@ void FixRigidOMP::set_xv_thr()
const double * _noalias const rmass = atom->rmass;
const double * _noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
const tagint * _noalias const image = atom->image;
const imageint * _noalias const image = atom->image;
double v0=0.0,v1=0.0,v2=0.0,v3=0.0,v4=0.0,v5=0.0;
@ -517,7 +517,7 @@ void FixRigidOMP::set_v_thr()
const double * _noalias const rmass = atom->rmass;
const double * _noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
const tagint * _noalias const image = atom->image;
const imageint * _noalias const image = atom->image;
const double xprd = domain->xprd;
const double yprd = domain->yprd;

6
src/USER-OMP/fix_rigid_small_omp.cpp
View File

@ -122,7 +122,7 @@ void FixRigidSmallOMP::final_integrate()
double * const * _noalias const x = atom->x;
const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0];
const double * const * const torque_one = atom->torque;
const tagint * _noalias const image = atom->image;
const imageint * _noalias const image = atom->image;
const int nlocal = atom->nlocal;
const int nthreads=comm->nthreads;
int i, ibody;
@ -268,7 +268,7 @@ void FixRigidSmallOMP::set_xv_thr()
const double * _noalias const rmass = atom->rmass;
const double * _noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
const tagint * _noalias const image = atom->image;
const imageint * _noalias const image = atom->image;
double v0=0.0,v1=0.0,v2=0.0,v3=0.0,v4=0.0,v5=0.0;
@ -465,7 +465,7 @@ void FixRigidSmallOMP::set_v_thr()
const double * _noalias const rmass = atom->rmass;
const double * _noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
const tagint * _noalias const image = atom->image;
const imageint * _noalias const image = atom->image;
const double xprd = domain->xprd;
const double yprd = domain->yprd;

10
src/USER-SPH/atom_vec_meso.cpp
View File

@ -680,7 +680,7 @@ int AtomVecMeso::unpack_exchange(double *buf) {
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
rho[nlocal] = buf[m++];
e[nlocal] = buf[m++];
cv[nlocal] = buf[m++];
@ -768,7 +768,7 @@ int AtomVecMeso::unpack_restart(double *buf) {
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -806,8 +806,8 @@ void AtomVecMeso::create_atom(int itype, double *coord) {
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -828,7 +828,7 @@ void AtomVecMeso::create_atom(int itype, double *coord) {
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecMeso::data_atom(double *coord, tagint imagetmp, char **values) {
void AtomVecMeso::data_atom(double *coord, imageint imagetmp, char **values) {
int nlocal = atom->nlocal;
if (nlocal == nmax)
grow(0);

4
src/USER-SPH/atom_vec_meso.h
View File

@ -53,7 +53,7 @@ class AtomVecMeso : public AtomVec {
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **);
void pack_data(double **);
int pack_data_hybrid(int, double *);
@ -63,7 +63,7 @@ class AtomVecMeso : public AtomVec {
private:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
double *rho, *drho, *e, *de, *cv;
double **vest; // estimated velocity during force computation

2
src/XTC/dump_xtc.cpp
View File

@ -196,7 +196,7 @@ void DumpXTC::pack(int *ids)
int *tag = atom->tag;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;

12
src/atom.cpp
View File

@ -569,7 +569,7 @@ int Atom::count_words(const char *line)
void Atom::data_atoms(int n, char *buf)
{
int m,xptr,iptr;
tagint imagedata;
imageint imagedata;
double xdata[3],lamda[3];
double *coord;
char *next;
@ -649,11 +649,11 @@ void Atom::data_atoms(int n, char *buf)
}
if (imageflag)
imagedata = ((tagint) (atoi(values[iptr]) + IMGMAX) & IMGMASK) |
(((tagint) (atoi(values[iptr+1]) + IMGMAX) & IMGMASK) << IMGBITS) |
(((tagint) (atoi(values[iptr+2]) + IMGMAX) & IMGMASK) << IMG2BITS);
else imagedata = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
imagedata = ((imageint) (atoi(values[iptr]) + IMGMAX) & IMGMASK) |
(((imageint) (atoi(values[iptr+1]) + IMGMAX) & IMGMASK) << IMGBITS) |
(((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]);

2
src/atom.h
View File

@ -46,7 +46,7 @@ class Atom : protected Pointers {
// customize by adding new array
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
int *molecule,*molindex,*molatom;

2
src/atom_vec.h
View File

@ -83,7 +83,7 @@ class AtomVec : protected Pointers {
virtual void create_atom(int, double *) = 0;
virtual void data_atom(double *, tagint, char **) = 0;
virtual void data_atom(double *, imageint, char **) = 0;
virtual void data_atom_bonus(int, char **) {}
virtual int data_atom_hybrid(int, char **) {return 0;}
virtual void data_vel(int, char **);

10
src/atom_vec_atomic.cpp
View File

@ -484,7 +484,7 @@ int AtomVecAtomic::unpack_exchange(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
@ -563,7 +563,7 @@ int AtomVecAtomic::unpack_restart(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -594,8 +594,8 @@ void AtomVecAtomic::create_atom(int itype, double *coord)
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -608,7 +608,7 @@ void AtomVecAtomic::create_atom(int itype, double *coord)
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecAtomic::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecAtomic::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);

4
src/atom_vec_atomic.h
View File

@ -47,14 +47,14 @@ class AtomVecAtomic : public AtomVec {
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
void pack_data(double **);
void write_data(FILE *, int, double **);
bigint memory_usage();
protected:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
};

10
src/atom_vec_body.cpp
View File

@ -1030,7 +1030,7 @@ int AtomVecBody::unpack_exchange(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
rmass[nlocal] = buf[m++];
angmom[nlocal][0] = buf[m++];
@ -1179,7 +1179,7 @@ int AtomVecBody::unpack_restart(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -1280,8 +1280,8 @@ void AtomVecBody::create_atom(int itype, double *coord)
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -1300,7 +1300,7 @@ void AtomVecBody::create_atom(int itype, double *coord)
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecBody::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);

4
src/atom_vec_body.h
View File

@ -70,7 +70,7 @@ class AtomVecBody : public AtomVec {
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **);
void data_vel(int, char **);
int data_vel_hybrid(int, char **);
@ -91,7 +91,7 @@ class AtomVecBody : public AtomVec {
private:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
double *rmass;
double **angmom,**torque;

10
src/atom_vec_charge.cpp
View File

@ -527,7 +527,7 @@ int AtomVecCharge::unpack_exchange(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
q[nlocal] = buf[m++];
@ -610,7 +610,7 @@ int AtomVecCharge::unpack_restart(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -643,8 +643,8 @@ void AtomVecCharge::create_atom(int itype, double *coord)
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -659,7 +659,7 @@ void AtomVecCharge::create_atom(int itype, double *coord)
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecCharge::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecCharge::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);

4
src/atom_vec_charge.h
View File

@ -49,7 +49,7 @@ class AtomVecCharge : public AtomVec {
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **);
void pack_data(double **);
int pack_data_hybrid(int, double *);
@ -59,7 +59,7 @@ class AtomVecCharge : public AtomVec {
protected:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
double *q;
};

11
src/atom_vec_ellipsoid.cpp
View File

@ -942,7 +942,7 @@ int AtomVecEllipsoid::unpack_exchange(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
rmass[nlocal] = buf[m++];
angmom[nlocal][0] = buf[m++];
@ -1064,7 +1064,7 @@ int AtomVecEllipsoid::unpack_restart(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -1117,8 +1117,8 @@ void AtomVecEllipsoid::create_atom(int itype, double *coord)
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -1137,7 +1137,8 @@ void AtomVecEllipsoid::create_atom(int itype, double *coord)
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecEllipsoid::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp,
char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);

4
src/atom_vec_ellipsoid.h
View File

@ -60,7 +60,7 @@ class AtomVecEllipsoid : public AtomVec {
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **);
void data_vel(int, char **);
int data_vel_hybrid(int, char **);
@ -85,7 +85,7 @@ class AtomVecEllipsoid : public AtomVec {
private:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
double *rmass;
double **angmom,**torque;

2
src/atom_vec_hybrid.cpp
View File

@ -859,7 +859,7 @@ void AtomVecHybrid::create_atom(int itype, double *coord)
grow() occurs here so arrays for all sub-styles are grown
------------------------------------------------------------------------- */
void AtomVecHybrid::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);

4
src/atom_vec_hybrid.h
View File

@ -57,7 +57,7 @@ class AtomVecHybrid : public AtomVec {
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **) {return 0;}
void data_vel(int, char **);
void pack_data(double **);
@ -68,7 +68,7 @@ class AtomVecHybrid : public AtomVec {
private:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
double **omega,**angmom;

10
src/atom_vec_line.cpp
View File

@ -814,7 +814,7 @@ int AtomVecLine::unpack_exchange(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
molecule[nlocal] = (int) ubuf(buf[m++]).i;
rmass[nlocal] = buf[m++];
@ -926,7 +926,7 @@ int AtomVecLine::unpack_restart(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -973,8 +973,8 @@ void AtomVecLine::create_atom(int itype, double *coord)
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -994,7 +994,7 @@ void AtomVecLine::create_atom(int itype, double *coord)
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecLine::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);

4
src/atom_vec_line.h
View File

@ -60,7 +60,7 @@ class AtomVecLine : public AtomVec {
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **);
void data_vel(int, char **);
int data_vel_hybrid(int, char **);
@ -85,7 +85,7 @@ class AtomVecLine : public AtomVec {
private:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
int *molecule;
double *rmass;

10
src/atom_vec_sphere.cpp
View File

@ -813,7 +813,7 @@ int AtomVecSphere::unpack_exchange(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
radius[nlocal] = buf[m++];
rmass[nlocal] = buf[m++];
@ -904,7 +904,7 @@ int AtomVecSphere::unpack_restart(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -941,8 +941,8 @@ void AtomVecSphere::create_atom(int itype, double *coord)
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -961,7 +961,7 @@ void AtomVecSphere::create_atom(int itype, double *coord)
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecSphere::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);

4
src/atom_vec_sphere.h
View File

@ -54,7 +54,7 @@ class AtomVecSphere : public AtomVec {
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **);
void data_vel(int, char **);
int data_vel_hybrid(int, char **);
@ -70,7 +70,7 @@ class AtomVecSphere : public AtomVec {
private:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
double *radius,*density,*rmass;
double **omega,**torque;

10
src/atom_vec_tri.cpp
View File

@ -1108,7 +1108,7 @@ int AtomVecTri::unpack_exchange(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
molecule[nlocal] = (int) ubuf(buf[m++]).i;
rmass[nlocal] = buf[m++];
@ -1258,7 +1258,7 @@ int AtomVecTri::unpack_restart(double *buf)
tag[nlocal] = (int) ubuf(buf[m++]).i;
type[nlocal] = (int) ubuf(buf[m++]).i;
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (tagint) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
@ -1324,8 +1324,8 @@ void AtomVecTri::create_atom(int itype, double *coord)
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
@ -1345,7 +1345,7 @@ void AtomVecTri::create_atom(int itype, double *coord)
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecTri::data_atom(double *coord, tagint imagetmp, char **values)
void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);

4
src/atom_vec_tri.h
View File

@ -62,7 +62,7 @@ class AtomVecTri : public AtomVec {
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, tagint, char **);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **);
void data_vel(int, char **);
int data_vel_hybrid(int, char **);
@ -87,7 +87,7 @@ class AtomVecTri : public AtomVec {
private:
int *tag,*type,*mask;
tagint *image;
imageint *image;
double **x,**v,**f;
int *molecule;
double *rmass;

2
src/change_box.cpp
View File

@ -356,7 +356,7 @@ void ChangeBox::command(int narg, char **arg)
// use irregular() in case box moved a long distance relative to atoms
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);

2
src/compute_com_molecule.cpp
View File

@ -108,7 +108,7 @@ void ComputeCOMMolecule::compute_array()
int *mask = atom->mask;
int *molecule = atom->molecule;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;

4
src/compute_displace_atom.cpp
View File

@ -63,7 +63,7 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
double **x = atom->x;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
@ -123,7 +123,7 @@ void ComputeDisplaceAtom::compute_peratom()
double **x = atom->x;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double *h = domain->h;

2
src/compute_gyration.cpp
View File

@ -78,7 +78,7 @@ void ComputeGyration::compute_vector()
double **x = atom->x;
int *mask = atom->mask;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;

6
src/compute_gyration_molecule.cpp
View File

@ -136,7 +136,7 @@ void ComputeGyrationMolecule::compute_vector()
int *mask = atom->mask;
int *molecule = atom->molecule;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
@ -180,7 +180,7 @@ void ComputeGyrationMolecule::compute_array()
int *mask = atom->mask;
int *molecule = atom->molecule;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
@ -231,7 +231,7 @@ void ComputeGyrationMolecule::molcom()
int *mask = atom->mask;
int *molecule = atom->molecule;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;

2
src/compute_inertia_molecule.cpp
View File

@ -110,7 +110,7 @@ void ComputeInertiaMolecule::compute_array()
int *mask = atom->mask;
int *molecule = atom->molecule;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;

4
src/compute_msd.cpp
View File

@ -76,7 +76,7 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) :
double **x = atom->x;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
@ -152,7 +152,7 @@ void ComputeMSD::compute_vector()
double **x = atom->x;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double *h = domain->h;

2
src/compute_msd_molecule.cpp
View File

@ -125,7 +125,7 @@ void ComputeMSDMolecule::compute_array()
int *mask = atom->mask;
int *molecule = atom->molecule;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;

18
src/compute_property_atom.cpp
View File

@ -662,7 +662,7 @@ void ComputePropertyAtom::pack_zs_triclinic(int n)
void ComputePropertyAtom::pack_xu(int n)
{
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -681,7 +681,7 @@ void ComputePropertyAtom::pack_xu(int n)
void ComputePropertyAtom::pack_yu(int n)
{
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -700,7 +700,7 @@ void ComputePropertyAtom::pack_yu(int n)
void ComputePropertyAtom::pack_zu(int n)
{
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -719,7 +719,7 @@ void ComputePropertyAtom::pack_zu(int n)
void ComputePropertyAtom::pack_xu_triclinic(int n)
{
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -742,7 +742,7 @@ void ComputePropertyAtom::pack_xu_triclinic(int n)
void ComputePropertyAtom::pack_yu_triclinic(int n)
{
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -764,7 +764,7 @@ void ComputePropertyAtom::pack_yu_triclinic(int n)
void ComputePropertyAtom::pack_zu_triclinic(int n)
{
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -784,7 +784,7 @@ void ComputePropertyAtom::pack_zu_triclinic(int n)
void ComputePropertyAtom::pack_ix(int n)
{
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -799,7 +799,7 @@ void ComputePropertyAtom::pack_ix(int n)
void ComputePropertyAtom::pack_iy(int n)
{
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -814,7 +814,7 @@ void ComputePropertyAtom::pack_iy(int n)
void ComputePropertyAtom::pack_iz(int n)
{
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;

6
src/create_atoms.cpp
View File

@ -377,7 +377,7 @@ void CreateAtoms::command(int narg, char **arg)
// perform irregular comm to migrate atoms to new owning procs
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
@ -416,8 +416,8 @@ void CreateAtoms::add_single()
// remap atom if requested
if (remapflag) {
tagint imagetmp = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
imageint imagetmp = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
domain->remap(xone,imagetmp);
}

2
src/displace_atoms.cpp
View File

@ -263,7 +263,7 @@ void DisplaceAtoms::command(int narg, char **arg)
// use irregular() in case atoms moved a long distance
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);

22
src/domain.cpp
View File

@ -443,13 +443,13 @@ void Domain::reset_box()
void Domain::pbc()
{
int i;
tagint idim,otherdims;
imageint idim,otherdims;
double *lo,*hi,*period;
int nlocal = atom->nlocal;
double **x = atom->x;
double **v = atom->v;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
if (triclinic == 0) {
lo = boxlo;
@ -568,7 +568,7 @@ void Domain::image_check()
memory->create(unwrap,atom->nmax,3,"domain:unwrap");
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++)
@ -988,11 +988,11 @@ void Domain::closest_image(const double * const xi, const double * const xj,
increment/decrement in wrap-around fashion
------------------------------------------------------------------------- */
void Domain::remap(double *x, tagint &image)
void Domain::remap(double *x, imageint &image)
{
double *lo,*hi,*period,*coord;
double lamda[3];
tagint idim,otherdims;
imageint idim,otherdims;
if (triclinic == 0) {
lo = boxlo;
@ -1197,7 +1197,7 @@ void Domain::remap_near(double *xnew, double *xold)
for triclinic, use h[] to add in tilt factors in other dims as needed
------------------------------------------------------------------------- */
void Domain::unmap(double *x, tagint image)
void Domain::unmap(double *x, imageint image)
{
int xbox = (image & IMGMASK) - IMGMAX;
int ybox = (image >> IMGBITS & IMGMASK) - IMGMAX;
@ -1220,7 +1220,7 @@ void Domain::unmap(double *x, tagint image)
for triclinic, use h[] to add in tilt factors in other dims as needed
------------------------------------------------------------------------- */
void Domain::unmap(double *x, tagint image, double *y)
void Domain::unmap(double *x, imageint image, double *y)
{
int xbox = (image & IMGMASK) - IMGMAX;
int ybox = (image >> IMGBITS & IMGMASK) - IMGMAX;
@ -1258,7 +1258,7 @@ void Domain::unmap(double *x, tagint image, double *y)
void Domain::image_flip(int m, int n, int p)
{
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
@ -1269,9 +1269,9 @@ void Domain::image_flip(int m, int n, int p)
ybox -= p*zbox;
xbox -= m*ybox + n*zbox;
image[i] = ((tagint) (xbox + IMGMAX) & IMGMASK) |
(((tagint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
(((tagint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
image[i] = ((imageint) (xbox + IMGMAX) & IMGMASK) |
(((imageint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
(((imageint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
}
}

6
src/domain.h
View File

@ -106,11 +106,11 @@ class Domain : protected Pointers {
int closest_image(int, int);
void closest_image(const double * const, const double * const,
double * const);
void remap(double *, tagint &);
void remap(double *, imageint &);
void remap(double *);
void remap_near(double *, double *);
void unmap(double *, tagint);
void unmap(double *, tagint, double *);
void unmap(double *, imageint);
void unmap(double *, imageint, double *);
void image_flip(int, int, int);
void set_lattice(int, char **);
void add_region(int, char **);

6
src/dump_atom.cpp
View File

@ -243,7 +243,7 @@ void DumpAtom::pack_scale_image(int *ids)
int *tag = atom->tag;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
double **x = atom->x;
int nlocal = atom->nlocal;
@ -303,7 +303,7 @@ void DumpAtom::pack_scale_image_triclinic(int *ids)
int *tag = atom->tag;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
double **x = atom->x;
int nlocal = atom->nlocal;
@ -361,7 +361,7 @@ void DumpAtom::pack_noscale_image(int *ids)
int *tag = atom->tag;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
double **x = atom->x;
int nlocal = atom->nlocal;

60
src/dump_custom.cpp
View File

@ -535,7 +535,7 @@ int DumpCustom::count()
} else if (thresh_array[ithresh] == XU) {
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double xprd = domain->xprd;
for (i = 0; i < nlocal; i++)
dchoose[i] = x[i][0] + ((image[i] & IMGMASK) - IMGMAX) * xprd;
@ -543,7 +543,7 @@ int DumpCustom::count()
nstride = 1;
} else if (thresh_array[ithresh] == YU) {
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double yprd = domain->yprd;
for (i = 0; i < nlocal; i++)
dchoose[i] = x[i][1] +
@ -552,7 +552,7 @@ int DumpCustom::count()
nstride = 1;
} else if (thresh_array[ithresh] == ZU) {
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double zprd = domain->zprd;
for (i = 0; i < nlocal; i++)
dchoose[i] = x[i][2] + ((image[i] >> IMG2BITS) - IMGMAX) * zprd;
@ -561,7 +561,7 @@ int DumpCustom::count()
} else if (thresh_array[ithresh] == XUTRI) {
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double *h = domain->h;
int xbox,ybox,zbox;
for (i = 0; i < nlocal; i++) {
@ -574,7 +574,7 @@ int DumpCustom::count()
nstride = 1;
} else if (thresh_array[ithresh] == YUTRI) {
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double *h = domain->h;
int ybox,zbox;
for (i = 0; i < nlocal; i++) {
@ -586,7 +586,7 @@ int DumpCustom::count()
nstride = 1;
} else if (thresh_array[ithresh] == ZUTRI) {
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double *h = domain->h;
int zbox;
for (i = 0; i < nlocal; i++) {
@ -598,7 +598,7 @@ int DumpCustom::count()
} else if (thresh_array[ithresh] == XSU) {
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double boxxlo = domain->boxlo[0];
double invxprd = 1.0/domain->xprd;
for (i = 0; i < nlocal; i++)
@ -609,7 +609,7 @@ int DumpCustom::count()
} else if (thresh_array[ithresh] == YSU) {
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double boxylo = domain->boxlo[1];
double invyprd = 1.0/domain->yprd;
for (i = 0; i < nlocal; i++)
@ -621,7 +621,7 @@ int DumpCustom::count()
} else if (thresh_array[ithresh] == ZSU) {
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double boxzlo = domain->boxlo[2];
double invzprd = 1.0/domain->zprd;
for (i = 0; i < nlocal; i++)
@ -632,7 +632,7 @@ int DumpCustom::count()
} else if (thresh_array[ithresh] == XSUTRI) {
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double *boxlo = domain->boxlo;
double *h_inv = domain->h_inv;
for (i = 0; i < nlocal; i++)
@ -644,7 +644,7 @@ int DumpCustom::count()
nstride = 1;
} else if (thresh_array[ithresh] == YSUTRI) {
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double *boxlo = domain->boxlo;
double *h_inv = domain->h_inv;
for (i = 0; i < nlocal; i++)
@ -655,7 +655,7 @@ int DumpCustom::count()
nstride = 1;
} else if (thresh_array[ithresh] == ZSUTRI) {
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double *boxlo = domain->boxlo;
double *h_inv = domain->h_inv;
for (i = 0; i < nlocal; i++)
@ -665,19 +665,19 @@ int DumpCustom::count()
nstride = 1;
} else if (thresh_array[ithresh] == IX) {
tagint *image = atom->image;
imageint *image = atom->image;
for (i = 0; i < nlocal; i++)
dchoose[i] = (image[i] & IMGMASK) - IMGMAX;
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == IY) {
tagint *image = atom->image;
imageint *image = atom->image;
for (i = 0; i < nlocal; i++)
dchoose[i] = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == IZ) {
tagint *image = atom->image;
imageint *image = atom->image;
for (i = 0; i < nlocal; i++)
dchoose[i] = (image[i] >> IMG2BITS) - IMGMAX;
ptr = dchoose;
@ -1896,7 +1896,7 @@ void DumpCustom::pack_xu(int n)
{
int j;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double xprd = domain->xprd;
@ -1913,7 +1913,7 @@ void DumpCustom::pack_yu(int n)
{
int j;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double yprd = domain->yprd;
@ -1930,7 +1930,7 @@ void DumpCustom::pack_zu(int n)
{
int j;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double zprd = domain->zprd;
@ -1947,7 +1947,7 @@ void DumpCustom::pack_xu_triclinic(int n)
{
int j;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double *h = domain->h;
int xbox,ybox,zbox;
@ -1968,7 +1968,7 @@ void DumpCustom::pack_yu_triclinic(int n)
{
int j;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double *h = domain->h;
int ybox,zbox;
@ -1988,7 +1988,7 @@ void DumpCustom::pack_zu_triclinic(int n)
{
int j;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double *h = domain->h;
int zbox;
@ -2007,7 +2007,7 @@ void DumpCustom::pack_xsu(int n)
{
int j;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double boxxlo = domain->boxlo[0];
double invxprd = 1.0/domain->xprd;
@ -2025,7 +2025,7 @@ void DumpCustom::pack_ysu(int n)
{
int j;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double boxylo = domain->boxlo[1];
double invyprd = 1.0/domain->yprd;
@ -2043,7 +2043,7 @@ void DumpCustom::pack_zsu(int n)
{
int j;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double boxzlo = domain->boxlo[2];
double invzprd = 1.0/domain->zprd;
@ -2061,7 +2061,7 @@ void DumpCustom::pack_xsu_triclinic(int n)
{
int j;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double *boxlo = domain->boxlo;
double *h_inv = domain->h_inv;
@ -2080,7 +2080,7 @@ void DumpCustom::pack_ysu_triclinic(int n)
{
int j;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double *boxlo = domain->boxlo;
double *h_inv = domain->h_inv;
@ -2099,7 +2099,7 @@ void DumpCustom::pack_zsu_triclinic(int n)
{
int j;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double *boxlo = domain->boxlo;
double *h_inv = domain->h_inv;
@ -2115,7 +2115,7 @@ void DumpCustom::pack_zsu_triclinic(int n)
void DumpCustom::pack_ix(int n)
{
tagint *image = atom->image;
imageint *image = atom->image;
for (int i = 0; i < nchoose; i++) {
buf[n] = (image[clist[i]] & IMGMASK) - IMGMAX;
@ -2127,7 +2127,7 @@ void DumpCustom::pack_ix(int n)
void DumpCustom::pack_iy(int n)
{
tagint *image = atom->image;
imageint *image = atom->image;
for (int i = 0; i < nchoose; i++) {
buf[n] = (image[clist[i]] >> IMGBITS & IMGMASK) - IMGMAX;
@ -2139,7 +2139,7 @@ void DumpCustom::pack_iy(int n)
void DumpCustom::pack_iz(int n)
{
tagint *image = atom->image;
imageint *image = atom->image;
for (int i = 0; i < nchoose; i++) {
buf[n] = (image[clist[i]] >> IMG2BITS) - IMGMAX;

2
src/dump_dcd.cpp
View File

@ -181,7 +181,7 @@ void DumpDCD::pack(int *ids)
int *tag = atom->tag;
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;

2
src/fix_addforce.cpp
View File

@ -221,7 +221,7 @@ void FixAddForce::post_force(int vflag)
double **x = atom->x;
double **f = atom->f;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
// reallocate sforce array if necessary

2
src/fix_deform.cpp
View File

@ -657,7 +657,7 @@ void FixDeform::pre_exchange()
domain->image_flip(flipxy,flipxz,flipyz);
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);

2
src/fix_momentum.cpp
View File

@ -120,7 +120,7 @@ void FixMomentum::end_of_step()
double **x = atom->x;
double **v = atom->v;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double dx,dy,dz;

4
src/fix_move.cpp
View File

@ -248,7 +248,7 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
// xoriginal = initial unwrapped positions of atoms
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -868,7 +868,7 @@ void FixMove::copy_arrays(int i, int j, int delflag)
void FixMove::set_arrays(int i)
{
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
// particle not in group

2
src/fix_nh.cpp
View File

@ -2250,7 +2250,7 @@ void FixNH::pre_exchange()
domain->image_flip(flipxy,flipxz,flipyz);
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);

2
src/fix_spring_rg.cpp
View File

@ -106,7 +106,7 @@ void FixSpringRG::post_force(int vflag)
double **x = atom->x;
int *mask = atom->mask;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
int nlocal = atom->nlocal;

4
src/fix_spring_self.cpp
View File

@ -77,7 +77,7 @@ FixSpringSelf::FixSpringSelf(LAMMPS *lmp, int narg, char **arg) :
double **x = atom->x;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
@ -149,7 +149,7 @@ void FixSpringSelf::post_force(int vflag)
double **x = atom->x;
double **f = atom->f;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double dx,dy,dz;

18
src/fix_store_state.cpp
View File

@ -816,7 +816,7 @@ void FixStoreState::pack_zs_triclinic(int n)
void FixStoreState::pack_xu(int n)
{
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -836,7 +836,7 @@ void FixStoreState::pack_xu(int n)
void FixStoreState::pack_yu(int n)
{
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -856,7 +856,7 @@ void FixStoreState::pack_yu(int n)
void FixStoreState::pack_zu(int n)
{
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -876,7 +876,7 @@ void FixStoreState::pack_zu(int n)
void FixStoreState::pack_xu_triclinic(int n)
{
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -900,7 +900,7 @@ void FixStoreState::pack_xu_triclinic(int n)
void FixStoreState::pack_yu_triclinic(int n)
{
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -923,7 +923,7 @@ void FixStoreState::pack_yu_triclinic(int n)
void FixStoreState::pack_zu_triclinic(int n)
{
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -944,7 +944,7 @@ void FixStoreState::pack_zu_triclinic(int n)
void FixStoreState::pack_ix(int n)
{
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -959,7 +959,7 @@ void FixStoreState::pack_ix(int n)
void FixStoreState::pack_iy(int n)
{
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -974,7 +974,7 @@ void FixStoreState::pack_iy(int n)
void FixStoreState::pack_iz(int n)
{
tagint *image = atom->image;
imageint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;

4
src/fix_tmd.cpp
View File

@ -92,7 +92,7 @@ FixTMD::FixTMD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
int *mask = atom->mask;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double **x = atom->x;
double *mass = atom->mass;
int nlocal = atom->nlocal;
@ -186,7 +186,7 @@ void FixTMD::initial_integrate(int vflag)
double **v = atom->v;
double **f = atom->f;
double *mass = atom->mass;
tagint *image = atom->image;
imageint *image = atom->image;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;

20
src/group.cpp
View File

@ -762,7 +762,7 @@ void Group::xcm(int igroup, double masstotal, double *cm)
double **x = atom->x;
int *mask = atom->mask;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
@ -816,7 +816,7 @@ void Group::xcm(int igroup, double masstotal, double *cm, int iregion)
double **x = atom->x;
int *mask = atom->mask;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
@ -1086,7 +1086,7 @@ double Group::gyration(int igroup, double masstotal, double *cm)
double **x = atom->x;
int *mask = atom->mask;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
@ -1126,7 +1126,7 @@ double Group::gyration(int igroup, double masstotal, double *cm, int iregion)
double **x = atom->x;
int *mask = atom->mask;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
@ -1166,7 +1166,7 @@ void Group::angmom(int igroup, double *cm, double *lmom)
double **v = atom->v;
int *mask = atom->mask;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
@ -1208,7 +1208,7 @@ void Group::angmom(int igroup, double *cm, double *lmom, int iregion)
double **v = atom->v;
int *mask = atom->mask;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
@ -1248,7 +1248,7 @@ void Group::torque(int igroup, double *cm, double *tq)
double **x = atom->x;
double **f = atom->f;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double dx,dy,dz;
@ -1285,7 +1285,7 @@ void Group::torque(int igroup, double *cm, double *tq, int iregion)
double **x = atom->x;
double **f = atom->f;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double dx,dy,dz;
@ -1322,7 +1322,7 @@ void Group::inertia(int igroup, double *cm, double itensor[3][3])
double **x = atom->x;
int *mask = atom->mask;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
@ -1372,7 +1372,7 @@ void Group::inertia(int igroup, double *cm, double itensor[3][3], int iregion)
double **x = atom->x;
int *mask = atom->mask;
int *type = atom->type;
tagint *image = atom->image;
imageint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;

19
src/lammps.cpp
View File

@ -370,31 +370,32 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
if (sizeof(smallint) != sizeof(int))
error->all(FLERR,"Smallint setting in lmptype.h is invalid");
if (sizeof(imageint) < sizeof(smallint))
error->all(FLERR,"Imageint setting in lmptype.h is invalid");
if (sizeof(tagint) < sizeof(smallint))
error->all(FLERR,"Tagint setting in lmptype.h is invalid");
if (sizeof(bigint) < sizeof(tagint))
error->all(FLERR,"Bigint setting in lmptype.h is invalid");
int mpisize;
MPI_Type_size(MPI_LMP_TAGINT,&mpisize);
if (mpisize != sizeof(tagint))
error->all(FLERR,
"MPI_LMP_TAGINT and tagint in lmptype.h are not compatible");
MPI_Type_size(MPI_LMP_BIGINT,&mpisize);
if (mpisize != sizeof(bigint))
error->all(FLERR,
"MPI_LMP_BIGINT and bigint in lmptype.h are not compatible");
error->all(FLERR,"MPI_LMP_BIGINT and bigint in "
"lmptype.h are not compatible");
#ifdef LAMMPS_SMALLBIG
if (sizeof(smallint) != 4 || sizeof(tagint) != 4 || sizeof(bigint) != 8)
if (sizeof(smallint) != 4 || sizeof(imageint) != 4 ||
sizeof(tagint) != 4 || sizeof(bigint) != 8)
error->all(FLERR,"Small, tag, big integers are not sized correctly");
#endif
#ifdef LAMMPS_BIGBIG
if (sizeof(smallint) != 4 || sizeof(tagint) != 8 || sizeof(bigint) != 8)
if (sizeof(smallint) != 4 || sizeof(imageint) != 8 ||
sizeof(tagint) != 8 || sizeof(bigint) != 8)
error->all(FLERR,"Small, tag, big integers are not sized correctly");
#endif
#ifdef LAMMPS_SMALLSMALL
if (sizeof(smallint) != 4 || sizeof(tagint) != 4 || sizeof(bigint) != 4)
if (sizeof(smallint) != 4 || sizeof(imageint) != 4 ||
sizeof(tagint) != 4 || sizeof(bigint) != 4)
error->all(FLERR,"Small, tag, big integers are not sized correctly");
#endif

15
src/lmptype.h
View File

@ -14,14 +14,15 @@
// define integer data types used by LAMMPS and associated size limits
// smallint = variables for on-procesor system (nlocal, nmax, etc)
// imageint = variables for atom image flags (image)
// tagint = variables for atom IDs (tag)
// bigint = variables for total system (natoms, ntimestep, etc)
// smallint must be an int, as defined by C compiler
// imageint can be 32-bit or 64-bit int, must be >= smallint
// tagint can be 32-bit or 64-bit int, must be >= smallint
// bigint can be 32-bit or 64-bit int, must be >= tagint
// MPI_LMP_TAGINT = MPI data type corresponding to a tagint
// MPI_LMP_BIGINT = MPI data type corresponding to a bigint
#ifndef LMP_LMPTYPE_H
@ -70,11 +71,12 @@ namespace LAMMPS_NS {
#endif
// for atomic problems that exceed 2 billion (2^31) atoms
// 32-bit smallint and tagint, 64-bit bigint
// 32-bit smallint and imageint and tagint, 64-bit bigint
#ifdef LAMMPS_SMALLBIG
typedef int smallint;
typedef int imageint;
typedef int tagint;
typedef int64_t bigint;
@ -82,7 +84,6 @@ typedef int64_t bigint;
#define MAXTAGINT INT_MAX
#define MAXBIGINT INT64_MAX
#define MPI_LMP_TAGINT MPI_INT
#define MPI_LMP_BIGINT MPI_LL
#define TAGINT_FORMAT "%d"
@ -100,11 +101,12 @@ typedef int64_t bigint;
// for molecular problems that exceed 2 billion (2^31) atoms
// or problems where atoms wrap around the periodic box more than 512 times
// 32-bit smallint, 64-bit tagint and bigint
// 32-bit smallint, 64-bit imageint and tagint and bigint
#ifdef LAMMPS_BIGBIG
typedef int smallint;
typedef int64_t imageint;
typedef int64_t tagint;
typedef int64_t bigint;
@ -112,7 +114,6 @@ typedef int64_t bigint;
#define MAXTAGINT INT64_MAX
#define MAXBIGINT INT64_MAX
#define MPI_LMP_TAGINT MPI_LL
#define MPI_LMP_BIGINT MPI_LL
#define TAGINT_FORMAT "%" PRId64
@ -129,11 +130,12 @@ typedef int64_t bigint;
#endif
// for machines that do not support 64-bit ints
// 32-bit smallint and tagint and bigint
// 32-bit smallint and imageint and tagint and bigint
#ifdef LAMMPS_SMALLSMALL
typedef int smallint;
typedef int imageint;
typedef int tagint;
typedef int bigint;
@ -141,7 +143,6 @@ typedef int bigint;
#define MAXTAGINT INT_MAX
#define MAXBIGINT INT_MAX
#define MPI_LMP_TAGINT MPI_INT
#define MPI_LMP_BIGINT MPI_INT
#define TAGINT_FORMAT "%d"

16
src/read_dump.cpp
View File

@ -543,7 +543,7 @@ void ReadDump::atoms()
// use irregular() in case atoms moved a long distance
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
@ -716,7 +716,7 @@ void ReadDump::process_atoms(int n)
double **x = atom->x;
double **v = atom->v;
double *q = atom->q;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
int map_tag_max = atom->map_tag_max;
@ -785,9 +785,9 @@ void ReadDump::process_atoms(int n)
if (!wrapped) xbox = ybox = zbox = 0;
image[m] = ((tagint) (xbox + IMGMAX) & IMGMASK) |
(((tagint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
(((tagint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
image[m] = ((imageint) (xbox + IMGMAX) & IMGMASK) |
(((imageint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
(((imageint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
}
}
@ -874,9 +874,9 @@ void ReadDump::process_atoms(int n)
// replace image flag in case changed by ix,iy,iz fields
image[m] = ((tagint) (xbox + IMGMAX) & IMGMASK) |
(((tagint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
(((tagint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
image[m] = ((imageint) (xbox + IMGMAX) & IMGMASK) |
(((imageint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
(((imageint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
}
}

7
src/read_restart.cpp
View File

@ -60,7 +60,8 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
TRICLINIC,BOXLO,BOXHI,XY,XZ,YZ,
SPECIAL_LJ,SPECIAL_COUL,
MASS,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER,
MULTIPROC,MPIIO,PROCSPERFILE,PERPROC};
MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
IMAGEINT};
#define LB_FACTOR 1.1
@ -644,6 +645,10 @@ void ReadRestart::header(int incompatible)
int size = read_int();
if (size != sizeof(smallint))
error->all(FLERR,"Smallint setting in lmptype.h is not compatible");
} else if (flag == IMAGEINT) {
int size = read_int();
if (size != sizeof(imageint))
error->all(FLERR,"Imageint setting in lmptype.h is not compatible");
} else if (flag == TAGINT) {
int size = read_int();
if (size != sizeof(tagint))

6
src/replicate.cpp
View File

@ -258,7 +258,7 @@ void Replicate::command(int narg, char **arg)
AtomVec *avec = atom->avec;
int ix,iy,iz,atom_offset,mol_offset;
tagint image;
imageint image;
double x[3],lamda[3];
double *coord;
int tag_enable = atom->tag_enable;
@ -279,8 +279,8 @@ void Replicate::command(int narg, char **arg)
m = 0;
while (m < n) {
image = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
image = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
if (triclinic == 0) {
x[0] = buf[m+1] + ix*old_xprd;
x[1] = buf[m+2] + iy*old_yprd;

6
src/set.cpp
View File

@ -683,9 +683,9 @@ void Set::set(int keyword)
if (ximageflag) xbox = ximage;
if (yimageflag) ybox = yimage;
if (zimageflag) zbox = zimage;
atom->image[i] = ((tagint) (xbox + IMGMAX) & IMGMASK) |
(((tagint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
(((tagint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
atom->image[i] = ((imageint) (xbox + IMGMAX) & IMGMASK) |
(((imageint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
(((imageint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
}
// set value for custom integer or double vector

2
src/velocity.cpp
View File

@ -736,7 +736,7 @@ void Velocity::zero_rotation()
double **x = atom->x;
double **v = atom->v;
int *mask = atom->mask;
tagint *image = atom->image;
imageint *image = atom->image;
int nlocal = atom->nlocal;
double dx,dy,dz;

4
src/write_restart.cpp
View File

@ -59,7 +59,8 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
TRICLINIC,BOXLO,BOXHI,XY,XZ,YZ,
SPECIAL_LJ,SPECIAL_COUL,
MASS,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER,
MULTIPROC,MPIIO,PROCSPERFILE,PERPROC};
MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
IMAGEINT};
enum{IGNORE,WARN,ERROR}; // same as thermo.cpp
@ -435,6 +436,7 @@ void WriteRestart::header()
{
write_string(VERSION,universe->version);
write_int(SMALLINT,sizeof(smallint));
write_int(IMAGEINT,sizeof(imageint));
write_int(TAGINT,sizeof(tagint));
write_int(BIGINT,sizeof(bigint));
write_string(UNITS,update->unit_style);