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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11293 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-22 17:44:32 +00:00
parent 25613401a4
commit 127eb167c1
60 changed files with 421 additions and 375 deletions
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23
src/atom_vec_tri.cpp
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@ -885,7 +885,7 @@ void AtomVecTri::unpack_border(int n, int first, double *buf)
tag[i] = (tagint) ubuf(buf[m++]).i;
type[i] = (int) ubuf(buf[m++]).i;
mask[i] = (int) ubuf(buf[m++]).i;
molecule[i] = (int) ubuf(buf[m++]).i;
molecule[i] = (tagint) ubuf(buf[m++]).i;
tri[i] = (int) ubuf(buf[m++]).i;
if (tri[i] == 0) tri[i] = -1;
else {
@ -941,7 +941,7 @@ void AtomVecTri::unpack_border_vel(int n, int first, double *buf)
tag[i] = (tagint) ubuf(buf[m++]).i;
type[i] = (int) ubuf(buf[m++]).i;
mask[i] = (int) ubuf(buf[m++]).i;
molecule[i] = (int) ubuf(buf[m++]).i;
molecule[i] = (tagint) ubuf(buf[m++]).i;
tri[i] = (int) ubuf(buf[m++]).i;
if (tri[i] == 0) tri[i] = -1;
else {
@ -996,7 +996,7 @@ int AtomVecTri::unpack_border_hybrid(int n, int first, double *buf)
m = 0;
last = first + n;
for (i = first; i < last; i++) {
molecule[i] = (int) ubuf(buf[m++]).i;
molecule[i] = (tagint) ubuf(buf[m++]).i;
tri[i] = (int) ubuf(buf[m++]).i;
if (tri[i] == 0) tri[i] = -1;
else {
@ -1110,7 +1110,7 @@ int AtomVecTri::unpack_exchange(double *buf)
mask[nlocal] = (int) ubuf(buf[m++]).i;
image[nlocal] = (imageint) ubuf(buf[m++]).i;
molecule[nlocal] = (int) ubuf(buf[m++]).i;
molecule[nlocal] = (tagint) ubuf(buf[m++]).i;
rmass[nlocal] = buf[m++];
angmom[nlocal][0] = buf[m++];
angmom[nlocal][1] = buf[m++];
@ -1263,7 +1263,7 @@ int AtomVecTri::unpack_restart(double *buf)
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
molecule[nlocal] = (int) ubuf(buf[m++]).i;
molecule[nlocal] = (tagint) ubuf(buf[m++]).i;
rmass[nlocal] = buf[m++];
angmom[nlocal][0] = buf[m++];
angmom[nlocal][1] = buf[m++];
@ -1351,7 +1351,7 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values)
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
molecule[nlocal] = atoi(values[1]);
molecule[nlocal] = ATOTAGINT(values[1]);
type[nlocal] = atoi(values[2]);
if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
error->one(FLERR,"Invalid atom type in Atoms section of data file");
@ -1389,7 +1389,7 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values)
int AtomVecTri::data_atom_hybrid(int nlocal, char **values)
{
molecule[nlocal] = atoi(values[0]);
molecule[nlocal] = ATOTAGINT(values[0]);
tri[nlocal] = atoi(values[1]);
if (tri[nlocal] == 0) tri[nlocal] = -1;
@ -1614,9 +1614,9 @@ int AtomVecTri::pack_data_hybrid(int i, double *buf)
void AtomVecTri::write_data(FILE *fp, int n, double **buf)
{
for (int i = 0; i < n; i++)
fprintf(fp,TAGINT_FORMAT
" %d %d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n",
(tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
fprintf(fp,TAGINT_FORMAT " " TAGINT_FORMAT
" %d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n",
(tagint) ubuf(buf[i][0]).i,(tagint) ubuf(buf[i][1]).i,
(int) ubuf(buf[i][2]).i,(int) ubuf(buf[i][3]).i,
buf[i][4],buf[i][5],buf[i][6],buf[i][7],
(int) ubuf(buf[i][8]).i,(int) ubuf(buf[i][9]).i,
@ -1629,7 +1629,8 @@ void AtomVecTri::write_data(FILE *fp, int n, double **buf)
int AtomVecTri::write_data_hybrid(FILE *fp, double *buf)
{
fprintf(fp," %d %d %-1.16e",(int) ubuf(buf[0]).i,(int) ubuf(buf[1]).i,buf[2]);
fprintf(fp," " TAGINT_FORMAT " %d %-1.16e",
(tagint) ubuf(buf[0]).i,(int) ubuf(buf[1]).i,buf[2]);
return 3;
}