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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8395 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-06-25 22:03:31 +00:00
parent 8f6a8d13d5
commit 66c5617afb
83 changed files with 10821 additions and 639 deletions
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20
src/atom.cpp
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@ -65,7 +65,8 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
// initialize atom arrays
// customize by adding new array
tag = type = mask = image = NULL;
tag = type = mask = NULL;
image = NULL;
x = v = f = NULL;
molecule = NULL;
@ -464,7 +465,9 @@ void Atom::tag_extend()
int Atom::tag_consecutive()
{
int idmin = MAXTAGINT;
// change this when allow tagint = bigint
//int idmin = MAXTAGINT;
int idmin = MAXSMALLINT;
int idmax = 0;
for (int i = 0; i < nlocal; i++) {
@ -513,7 +516,8 @@ int Atom::count_words(const char *line)
void Atom::data_atoms(int n, char *buf)
{
int m,imagedata,xptr,iptr;
int m,xptr,iptr;
tagint imagedata;
double xdata[3],lamda[3];
double *coord;
char *next;
@ -593,10 +597,12 @@ void Atom::data_atoms(int n, char *buf)
}
if (imageflag)
imagedata = ((atoi(values[iptr+2]) + 512 & 1023) << 20) |
((atoi(values[iptr+1]) + 512 & 1023) << 10) |
(atoi(values[iptr]) + 512 & 1023);
else imagedata = (512 << 20) | (512 << 10) | 512;
imagedata =
(((tagint) atoi(values[iptr+2]) + IMGMAX & IMGMASK) << IMG2BITS) |
(((tagint) atoi(values[iptr+1]) + IMGMASK & IMGMASK) << IMGBITS) |
(atoi(values[iptr]) + IMGMASK & IMGMASK);
else imagedata = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
xdata[0] = atof(values[xptr]);
xdata[1] = atof(values[xptr+1]);