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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@371 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-03-08 00:54:02 +00:00
parent a70ee2eadc
commit 9e1f8bcd6a
64 changed files with 1785 additions and 772 deletions
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27
src/dump_atom.cpp
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@ -40,6 +40,9 @@ DumpAtom::DumpAtom(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
void DumpAtom::init()
{
if (scale_flag && domain->triclinic)
error->all("Cannot dump scaled coords with triclinic box");
if (image_flag == 0) size_one = 5;
else size_one = 8;
@ -142,12 +145,12 @@ void DumpAtom::header_binary(int ndump)
{
fwrite(&update->ntimestep,sizeof(int),1,fp);
fwrite(&ndump,sizeof(int),1,fp);
fwrite(&domain->boxxlo,sizeof(double),1,fp);
fwrite(&domain->boxxhi,sizeof(double),1,fp);
fwrite(&domain->boxylo,sizeof(double),1,fp);
fwrite(&domain->boxyhi,sizeof(double),1,fp);
fwrite(&domain->boxzlo,sizeof(double),1,fp);
fwrite(&domain->boxzhi,sizeof(double),1,fp);
fwrite(&boxxlo,sizeof(double),1,fp);
fwrite(&boxxhi,sizeof(double),1,fp);
fwrite(&boxylo,sizeof(double),1,fp);
fwrite(&boxyhi,sizeof(double),1,fp);
fwrite(&boxzlo,sizeof(double),1,fp);
fwrite(&boxzhi,sizeof(double),1,fp);
fwrite(&size_one,sizeof(int),1,fp);
if (multiproc) {
int one = 1;
@ -164,9 +167,9 @@ void DumpAtom::header_item(int ndump)
fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
fprintf(fp,"%d\n",ndump);
fprintf(fp,"ITEM: BOX BOUNDS\n");
fprintf(fp,"%g %g\n",domain->boxxlo,domain->boxxhi);
fprintf(fp,"%g %g\n",domain->boxylo,domain->boxyhi);
fprintf(fp,"%g %g\n",domain->boxzlo,domain->boxzhi);
fprintf(fp,"%g %g\n",boxxlo,boxxhi);
fprintf(fp,"%g %g\n",boxylo,boxyhi);
fprintf(fp,"%g %g\n",boxzlo,boxzhi);
fprintf(fp,"ITEM: ATOMS\n");
}
@ -181,9 +184,6 @@ int DumpAtom::pack_scale_image()
double **x = atom->x;
int nlocal = atom->nlocal;
double boxxlo = domain->boxxlo;
double boxylo = domain->boxylo;
double boxzlo = domain->boxzlo;
double invxprd = 1.0/domain->xprd;
double invyprd = 1.0/domain->yprd;
double invzprd = 1.0/domain->zprd;
@ -214,9 +214,6 @@ int DumpAtom::pack_scale_noimage()
double **x = atom->x;
int nlocal = atom->nlocal;
double boxxlo = domain->boxxlo;
double boxylo = domain->boxylo;
double boxzlo = domain->boxzlo;
double invxprd = 1.0/domain->xprd;
double invyprd = 1.0/domain->yprd;
double invzprd = 1.0/domain->zprd;