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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2648 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-03-16 22:34:07 +00:00
parent 7a32bab5d9
commit 5a0f2e17b3
7 changed files with 136 additions and 10 deletions
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62
src/dump_atom.cpp
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@ -61,10 +61,27 @@ void DumpAtom::init()
strcat(format,"\n");
}
// setup column string
if (scale_flag == 0 && image_flag == 0)
columns = "id type x y z";
else if (scale_flag == 0 && image_flag == 1)
columns = "id type x y z ix iy iz";
else if (scale_flag == 1 && image_flag == 0)
columns = "id type xs ys zs";
else if (scale_flag == 1 && image_flag == 1)
columns = "id type xs ys zs ix iy iz";
// setup function ptrs
if (binary) header_choice = &DumpAtom::header_binary;
else header_choice = &DumpAtom::header_item;
if (binary && domain->triclinic == 0)
header_choice = &DumpAtom::header_binary;
else if (binary && domain->triclinic == 1)
header_choice = &DumpAtom::header_binary_triclinic;
else if (!binary && domain->triclinic == 0)
header_choice = &DumpAtom::header_item;
else if (!binary && domain->triclinic == 1)
header_choice = &DumpAtom::header_item_triclinic;
if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 0)
pack_choice = &DumpAtom::pack_scale_noimage;
@ -146,6 +163,7 @@ void DumpAtom::header_binary(int ndump)
{
fwrite(&update->ntimestep,sizeof(int),1,fp);
fwrite(&ndump,sizeof(int),1,fp);
fwrite(&domain->triclinic,sizeof(int),1,fp);
fwrite(&boxxlo,sizeof(double),1,fp);
fwrite(&boxxhi,sizeof(double),1,fp);
fwrite(&boxylo,sizeof(double),1,fp);
@ -161,6 +179,29 @@ void DumpAtom::header_binary(int ndump)
/* ---------------------------------------------------------------------- */
void DumpAtom::header_binary_triclinic(int ndump)
{
fwrite(&update->ntimestep,sizeof(int),1,fp);
fwrite(&ndump,sizeof(int),1,fp);
fwrite(&domain->triclinic,sizeof(int),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(&boxxy,sizeof(double),1,fp);
fwrite(&boxxz,sizeof(double),1,fp);
fwrite(&boxyz,sizeof(double),1,fp);
fwrite(&size_one,sizeof(int),1,fp);
if (multiproc) {
int one = 1;
fwrite(&one,sizeof(int),1,fp);
} else fwrite(&nprocs,sizeof(int),1,fp);
}
/* ---------------------------------------------------------------------- */
void DumpAtom::header_item(int ndump)
{
fprintf(fp,"ITEM: TIMESTEP\n");
@ -171,7 +212,22 @@ void DumpAtom::header_item(int ndump)
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");
fprintf(fp,"ITEM: ATOMS %s\n",columns);
}
/* ---------------------------------------------------------------------- */
void DumpAtom::header_item_triclinic(int ndump)
{
fprintf(fp,"ITEM: TIMESTEP\n");
fprintf(fp,"%d\n",update->ntimestep);
fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
fprintf(fp,"%d\n",ndump);
fprintf(fp,"ITEM: BOX BOUNDS xy xz yz\n");
fprintf(fp,"%g %g %g\n",boxxlo,boxxhi,boxxy);
fprintf(fp,"%g %g %g\n",boxylo,boxyhi,boxxz);
fprintf(fp,"%g %g %g\n",boxzlo,boxzhi,boxyz);
fprintf(fp,"ITEM: ATOMS %s\n",columns);
}
/* ---------------------------------------------------------------------- */