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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15481 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-08-20 22:41:29 +00:00
parent bfba361f65
commit 6ccf4b4525
1 changed files with 10 additions and 16 deletions
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26
src/dump.cpp
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@ -298,6 +298,9 @@ int Dump::count()
void Dump::write() void Dump::write()
{ {
imageint *imagehold;
double **xhold,**vhold;
// if file per timestep, open new file // if file per timestep, open new file
if (multifile) openfile(); if (multifile) openfile();
@ -377,15 +380,12 @@ void Dump::write()
memcpy(&vpbc[0][0],&atom->v[0][0],3*nlocal*sizeof(double)); memcpy(&vpbc[0][0],&atom->v[0][0],3*nlocal*sizeof(double));
memcpy(imagepbc,atom->image,nlocal*sizeof(imageint)); memcpy(imagepbc,atom->image,nlocal*sizeof(imageint));
} }
double **dtmp = atom->x; xhold = atom->x;
vhold = atom->v;
imagehold = atom->image;
atom->x = xpbc; atom->x = xpbc;
xpbc = dtmp;
dtmp = atom->v;
atom->v = vpbc; atom->v = vpbc;
vpbc = dtmp;
imageint *itmp = atom->image;
atom->image = imagepbc; atom->image = imagepbc;
imagepbc = itmp;
domain->pbc(); domain->pbc();
} }
@ -468,17 +468,11 @@ void Dump::write()
} }
// restore original x,v,image unaltered by PBC // restore original x,v,image unaltered by PBC
if (pbcflag) { if (pbcflag) {
double **dtmp = atom->x; atom->x = xhold;
atom->x = xpbc; atom->v = vhold;
xpbc = dtmp; atom->image = imagehold;
dtmp = atom->v;
atom->v = vpbc;
vpbc = dtmp;
imageint *itmp = atom->image;
atom->image = imagepbc;
imagepbc = itmp;
} }
// if file per timestep, close file if I am filewriter // if file per timestep, close file if I am filewriter