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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11250 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-17 18:43:09 +00:00
parent 961be6ee48
commit bad19033d0
172 changed files with 2523 additions and 2184 deletions
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29
src/fix_property_atom.cpp
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@ -174,12 +174,16 @@ void FixPropertyAtom::init()
void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf)
{
int j,m,tagdata;
int j,m;
tagint itag;
char *next;
if (atom->map_style == 0)
error->all(FLERR,"Fix property/atom cannot read from data file "
"unless an atom map is defined");
int mapflag = 0;
if (atom->map_style == 0) {
mapflag = 1;
atom->map_init();
atom->map_set();
}
next = strchr(buf,'\n');
*next = '\0';
@ -198,7 +202,7 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf)
// tokenize the line into values
// if I own atom tag, unpack its values
int map_tag_max = atom->map_tag_max;
tagint map_tag_max = atom->map_tag_max;
for (int i = 0; i < n; i++) {
next = strchr(buf,'\n');
@ -207,8 +211,8 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf)
for (j = 1; j < nwords; j++)
values[j] = strtok(NULL," \t\n\r\f");
tagdata = atoi(values[0]);
if (tagdata <= 0 || tagdata > map_tag_max) {
itag = ATOTAGINT(values[0]);
if (itag <= 0 || itag > map_tag_max) {
char str[128];
sprintf(str,"Invalid atom ID in %s section of data file",keyword);
error->one(FLERR,str);
@ -216,7 +220,7 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf)
// assign words in line to per-atom vectors
if ((m = atom->map(tagdata)) >= 0) {
if ((m = atom->map(itag)) >= 0) {
for (j = 0; j < nvalue; j++) {
if (style[j] == MOLECULE) atom->molecule[m] = atoi(values[j+1]);
else if (style[j] == CHARGE) atom->q[m] = atof(values[j+1]);
@ -231,6 +235,11 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf)
}
delete [] values;
if (mapflag) {
atom->map_delete();
atom->map_style = 0;
}
}
/* ----------------------------------------------------------------------
@ -267,7 +276,7 @@ void FixPropertyAtom::write_data_section_pack(int mth, double **buf)
// 1st column = atom tag
// rest of columns = per-atom values
int *tag = atom->tag;
tagint *tag = atom->tag;
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++) buf[i][0] = ubuf(tag[i]).d;
@ -316,7 +325,7 @@ void FixPropertyAtom::write_data_section(int mth, FILE *fp,
int m;
for (int i = 0; i < n; i++) {
fprintf(fp,"%d",(int) ubuf(buf[i][0]).i);
fprintf(fp,TAGINT_FORMAT,(tagint) ubuf(buf[i][0]).i);
for (m = 0; m < nvalue; m++) {
if (style[m] == MOLECULE || style[m] == INTEGER)
fprintf(fp," %d",(int) ubuf(buf[i][m+1]).i);