ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3199 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2009-09-29 14:10:33 +00:00
parent 19dc7044ea
commit d3302c4cee
10 changed files with 1902 additions and 20 deletions
Download Patch File Download Diff File Expand all files Collapse all files

62
src/fix_box_relax.cpp
View File

@ -179,6 +179,8 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
dimension = domain->dimension;
nrigid = 0;
rfix = 0;
current_lifo = 0;
}
/* ---------------------------------------------------------------------- */
@ -301,20 +303,60 @@ double FixBoxRelax::min_energy(double *fextra)
}
/* ----------------------------------------------------------------------
store extra dof values for linesearch starting point
store extra dof values for minimization linesearch starting point
boxlo0,boxhi0 = box dimensions
s0 = ratio of current boxsize to initial boxsize
box values are pushed onto a LIFO stack so nested calls can be made
values are popped by calling min_step(0.0)
------------------------------------------------------------------------- */
void FixBoxRelax::min_store()
{
for (int i = 0; i < 3; i++) {
boxlo0[i] = domain->boxlo[i];
boxhi0[i] = domain->boxhi[i];
boxlo0[current_lifo][i] = domain->boxlo[i];
boxhi0[current_lifo][i] = domain->boxhi[i];
}
s0[0] = (boxhi0[0]-boxlo0[0])/xprdinit;
s0[1] = (boxhi0[1]-boxlo0[1])/yprdinit;
s0[2] = (boxhi0[2]-boxlo0[2])/zprdinit;
s0[0] = (boxhi0[current_lifo][0]-boxlo0[current_lifo][0])/xprdinit;
s0[1] = (boxhi0[current_lifo][1]-boxlo0[current_lifo][1])/yprdinit;
s0[2] = (boxhi0[current_lifo][2]-boxlo0[current_lifo][2])/zprdinit;
}
/* ----------------------------------------------------------------------
clear the LIFO stack for min_store
------------------------------------------------------------------------- */
void FixBoxRelax::min_clearstore()
{
current_lifo = 0;
}
/* ----------------------------------------------------------------------
push the LIFO stack for min_store
------------------------------------------------------------------------- */
void FixBoxRelax::min_pushstore()
{
if (current_lifo >= MAX_LIFO_DEPTH) {
error->all("Attempt to push beyond stack limit <FixBoxRelax>");
return;
}
current_lifo++;
}
/* ----------------------------------------------------------------------
pop the LIFO stack for min_store
------------------------------------------------------------------------- */
void FixBoxRelax::min_popstore()
{
if (current_lifo <= 0) {
error->all("Attempt to pop empty stack <FixBoxRelax>");
return;
}
current_lifo--;
}
/* ----------------------------------------------------------------------
@ -394,9 +436,11 @@ void FixBoxRelax::remap()
for (i = 0; i < 3; i++)
if (p_flag[i]) {
ctr = 0.5 * (boxlo0[i] + boxhi0[i]);
domain->boxlo[i] = boxlo0[i] + (boxlo0[i]-ctr)*ds[i]/s0[i];
domain->boxhi[i] = boxhi0[i] + (boxhi0[i]-ctr)*ds[i]/s0[i];
double currentBoxLo0 = boxlo0[current_lifo][i];
double currentBoxHi0 = boxhi0[current_lifo][i];
ctr = 0.5 * (currentBoxLo0 + currentBoxHi0);
domain->boxlo[i] = currentBoxLo0 + (currentBoxLo0-ctr)*ds[i]/s0[i];
domain->boxhi[i] = currentBoxHi0 + (currentBoxHi0-ctr)*ds[i]/s0[i];
}
domain->set_global_box();