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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11027 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2013-11-20 17:21:27 +00:00
parent 5ec8a7c930
commit ec6c602730
17 changed files with 1273 additions and 1221 deletions
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61
src/atom_vec_hybrid.cpp
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@ -452,9 +452,9 @@ int AtomVecHybrid::pack_border(int n, int *list, double *buf,
buf[m++] = x[j][0];
buf[m++] = x[j][1];
buf[m++] = x[j][2];
buf[m++] = tag[j];
buf[m++] = type[j];
buf[m++] = mask[j];
buf[m++] = ubuf(tag[j]).d;
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
}
} else {
if (domain->triclinic == 0) {
@ -471,9 +471,9 @@ int AtomVecHybrid::pack_border(int n, int *list, double *buf,
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
buf[m++] = tag[j];
buf[m++] = type[j];
buf[m++] = mask[j];
buf[m++] = ubuf(tag[j]).d;
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
}
}
@ -506,9 +506,9 @@ int AtomVecHybrid::pack_border_vel(int n, int *list, double *buf,
buf[m++] = x[j][0];
buf[m++] = x[j][1];
buf[m++] = x[j][2];
buf[m++] = tag[j];
buf[m++] = type[j];
buf[m++] = mask[j];
buf[m++] = ubuf(tag[j]).d;
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
buf[m++] = v[j][0];
buf[m++] = v[j][1];
buf[m++] = v[j][2];
@ -539,9 +539,9 @@ int AtomVecHybrid::pack_border_vel(int n, int *list, double *buf,
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
buf[m++] = tag[j];
buf[m++] = type[j];
buf[m++] = mask[j];
buf[m++] = ubuf(tag[j]).d;
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
buf[m++] = v[j][0];
buf[m++] = v[j][1];
buf[m++] = v[j][2];
@ -565,9 +565,9 @@ int AtomVecHybrid::pack_border_vel(int n, int *list, double *buf,
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
buf[m++] = tag[j];
buf[m++] = type[j];
buf[m++] = mask[j];
buf[m++] = ubuf(tag[j]).d;
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
if (mask[i] & deform_groupbit) {
buf[m++] = v[j][0] + dvx;
buf[m++] = v[j][1] + dvy;
@ -616,9 +616,9 @@ void AtomVecHybrid::unpack_border(int n, int first, double *buf)
x[i][0] = buf[m++];
x[i][1] = buf[m++];
x[i][2] = buf[m++];
tag[i] = static_cast<int> (buf[m++]);
type[i] = static_cast<int> (buf[m++]);
mask[i] = static_cast<int> (buf[m++]);
tag[i] = (int) ubuf(buf[m++]).i;
type[i] = (int) ubuf(buf[m++]).i;
mask[i] = (int) ubuf(buf[m++]).i;
}
// unpack sub-style contributions as contiguous chunks
@ -647,9 +647,9 @@ void AtomVecHybrid::unpack_border_vel(int n, int first, double *buf)
x[i][0] = buf[m++];
x[i][1] = buf[m++];
x[i][2] = buf[m++];
tag[i] = static_cast<int> (buf[m++]);
type[i] = static_cast<int> (buf[m++]);
mask[i] = static_cast<int> (buf[m++]);
tag[i] = (int) ubuf(buf[m++]).i;
type[i] = (int) ubuf(buf[m++]).i;
mask[i] = (int) ubuf(buf[m++]).i;
v[i][0] = buf[m++];
v[i][1] = buf[m++];
v[i][2] = buf[m++];
@ -929,8 +929,8 @@ void AtomVecHybrid::pack_data(double **buf)
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
buf[i][0] = tag[i];
buf[i][1] = type[i];
buf[i][0] = ubuf(tag[i]).d;
buf[i][1] = ubuf(type[i]).d;
buf[i][2] = x[i][0];
buf[i][3] = x[i][1];
buf[i][4] = x[i][2];
@ -939,9 +939,9 @@ void AtomVecHybrid::pack_data(double **buf)
for (k = 0; k < nstyles; k++)
m += styles[k]->pack_data_hybrid(i,&buf[i][m]);
buf[i][m] = (image[i] & IMGMASK) - IMGMAX;
buf[i][m+1] = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
buf[i][m+2] = (image[i] >> IMG2BITS) - IMGMAX;
buf[i][m] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
buf[i][m+1] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
buf[i][m+2] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
}
}
@ -955,7 +955,7 @@ void AtomVecHybrid::write_data(FILE *fp, int n, double **buf)
for (int i = 0; i < n; i++) {
fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e",
(int) buf[i][0],(int) buf[i][1],
(int) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
buf[i][2],buf[i][3],buf[i][4]);
m = 5;
@ -963,7 +963,8 @@ void AtomVecHybrid::write_data(FILE *fp, int n, double **buf)
m += styles[k]->write_data_hybrid(fp,&buf[i][m]);
fprintf(fp," %d %d %d\n",
(int) buf[i][m],(int) buf[i][m+1],(int) buf[i][m+2]);
(int) ubuf(buf[i][m]).i,(int) ubuf(buf[i][m+1]).i,
(int) ubuf(buf[i][m+2]).i);
}
}
@ -977,7 +978,7 @@ void AtomVecHybrid::pack_vel(double **buf)
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
buf[i][0] = tag[i];
buf[i][0] = ubuf(tag[i]).d;
buf[i][1] = v[i][0];
buf[i][2] = v[i][1];
buf[i][3] = v[i][2];
@ -998,7 +999,7 @@ void AtomVecHybrid::write_vel(FILE *fp, int n, double **buf)
for (int i = 0; i < n; i++) {
fprintf(fp,"%d %g %g %g",
(int) buf[i][0],buf[i][1],buf[i][2],buf[i][3]);
(int) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3]);
m = 4;
for (k = 0; k < nstyles; k++)