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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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22
src/fix_property_atom.cpp
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@ -222,7 +222,7 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf)
if ((m = atom->map(itag)) >= 0) {
for (j = 0; j < nvalue; j++) {
if (style[j] == MOLECULE) atom->molecule[m] = atoi(values[j+1]);
if (style[j] == MOLECULE) atom->molecule[m] = ATOTAGINT(values[j+1]);
else if (style[j] == CHARGE) atom->q[m] = atof(values[j+1]);
else if (style[j] == INTEGER)
atom->ivector[index[j]][m] = atoi(values[j+1]);
@ -284,7 +284,7 @@ void FixPropertyAtom::write_data_section_pack(int mth, double **buf)
for (int m = 0; m < nvalue; m++) {
int mp1 = m+1;
if (style[m] == MOLECULE) {
int *molecule = atom->molecule;
tagint *molecule = atom->molecule;
for (i = 0; i < nlocal; i++) buf[i][mp1] = ubuf(molecule[i]).d;
} else if (style[m] == CHARGE) {
double *q = atom->q;
@ -327,7 +327,9 @@ void FixPropertyAtom::write_data_section(int mth, FILE *fp,
for (int i = 0; i < n; i++) {
fprintf(fp,TAGINT_FORMAT,(tagint) ubuf(buf[i][0]).i);
for (m = 0; m < nvalue; m++) {
if (style[m] == MOLECULE || style[m] == INTEGER)
if (style[m] == MOLECULE)
fprintf(fp," " TAGINT_FORMAT,(tagint) ubuf(buf[i][m+1]).i);
else if (style[m] == INTEGER)
fprintf(fp," %d",(int) ubuf(buf[i][m+1]).i);
else fprintf(fp," %g",buf[i][m+1]);
}
@ -343,7 +345,7 @@ double FixPropertyAtom::memory_usage()
{
double bytes = 0.0;
for (int m = 0; m < nvalue; m++) {
if (style[m] == MOLECULE) bytes = atom->nmax * sizeof(int);
if (style[m] == MOLECULE) bytes = atom->nmax * sizeof(tagint);
else if (style[m] == CHARGE) bytes = atom->nmax * sizeof(double);
else if (style[m] == INTEGER) bytes = atom->nmax * sizeof(int);
else if (style[m] == DOUBLE) bytes = atom->nmax * sizeof(double);
@ -363,7 +365,7 @@ void FixPropertyAtom::grow_arrays(int nmax)
for (int m = 0; m < nvalue; m++) {
if (style[m] == MOLECULE) {
memory->grow(atom->molecule,nmax,"atom:molecule");
size_t nbytes = (nmax-nmax_old) * sizeof(int);
size_t nbytes = (nmax-nmax_old) * sizeof(tagint);
memset(&atom->molecule[nmax_old],0,nbytes);
} else if (style[m] == CHARGE) {
memory->grow(atom->q,nmax,"atom:q");
@ -412,7 +414,7 @@ int FixPropertyAtom::pack_border(int n, int *list, double *buf)
int m = 0;
for (k = 0; k < nvalue; k++) {
if (style[k] == MOLECULE) {
int *molecule = atom->molecule;
tagint *molecule = atom->molecule;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = ubuf(molecule[j]).d;
@ -452,10 +454,10 @@ int FixPropertyAtom::unpack_border(int n, int first, double *buf)
int m = 0;
for (k = 0; k < nvalue; k++) {
if (style[k] == MOLECULE) {
int *molecule = atom->molecule;
tagint *molecule = atom->molecule;
last = first + n;
for (i = first; i < last; i++)
molecule[i] = (int) ubuf(buf[m++]).i;
molecule[i] = (tagint) ubuf(buf[m++]).i;
} else if (style[k] == CHARGE) {
double *q = atom->q;
last = first + n;
@ -500,7 +502,7 @@ int FixPropertyAtom::unpack_exchange(int nlocal, double *buf)
{
for (int m = 0; m < nvalue; m++) {
if (style[m] == MOLECULE)
atom->molecule[nlocal] = (int) ubuf(buf[m]).i;
atom->molecule[nlocal] = (tagint) ubuf(buf[m]).i;
else if (style[m] == CHARGE)
atom->q[nlocal] = buf[m];
else if (style[m] == INTEGER)
@ -546,7 +548,7 @@ void FixPropertyAtom::unpack_restart(int nlocal, int nth)
for (int i = 0; i < nvalue; i++) {
if (style[i] == MOLECULE)
atom->molecule[nlocal] = (int) ubuf(extra[nlocal][m++]).i;
atom->molecule[nlocal] = (tagint) ubuf(extra[nlocal][m++]).i;
else if (style[i] == CHARGE)
atom->q[nlocal] = extra[nlocal][m++];
else if (style[i] == INTEGER)