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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11565 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-02-14 16:31:23 +00:00
parent f3d97892b6
commit 4833f14be8
7 changed files with 217 additions and 89 deletions
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103
src/REPLICA/fix_event.cpp
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@ -46,6 +46,10 @@ FixEvent::FixEvent(LAMMPS *lmp, int narg, char **arg) :
xold = NULL;
vold = NULL;
imageold = NULL;
xorig = NULL;
vorig = NULL;
imageorig = NULL;
grow_arrays(atom->nmax);
atom->add_callback(0);
}
@ -64,6 +68,9 @@ FixEvent::~FixEvent()
memory->destroy(xold);
memory->destroy(vold);
memory->destroy(imageold);
memory->destroy(xorig);
memory->destroy(vorig);
memory->destroy(imageorig);
}
/* ---------------------------------------------------------------------- */
@ -121,7 +128,7 @@ void FixEvent::restore_event()
so can later restore pre-quench state if no event occurs
------------------------------------------------------------------------- */
void FixEvent::store_state()
void FixEvent::store_state_quench()
{
double **x = atom->x;
double **v = atom->v;
@ -144,7 +151,7 @@ void FixEvent::store_state()
called after no event detected so can continue
------------------------------------------------------------------------- */
void FixEvent::restore_state()
void FixEvent::restore_state_quench()
{
double **x = atom->x;
double **v = atom->v;
@ -162,13 +169,57 @@ void FixEvent::restore_state()
}
}
/* ----------------------------------------------------------------------
store original state of all atoms
------------------------------------------------------------------------- */
void FixEvent::store_state_dephase()
{
double **x = atom->x;
double **v = atom->v;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
xorig[i][0] = x[i][0];
xorig[i][1] = x[i][1];
xorig[i][2] = x[i][2];
vorig[i][0] = v[i][0];
vorig[i][1] = v[i][1];
vorig[i][2] = v[i][2];
imageorig[i] = image[i];
}
}
/* ----------------------------------------------------------------------
restore state of all atoms to original state
------------------------------------------------------------------------- */
void FixEvent::restore_state_dephase()
{
double **x = atom->x;
double **v = atom->v;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
x[i][0] = xorig[i][0];
x[i][1] = xorig[i][1];
x[i][2] = xorig[i][2];
v[i][0] = vorig[i][0];
v[i][1] = vorig[i][1];
v[i][2] = vorig[i][2];
image[i] = imageorig[i];
}
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double FixEvent::memory_usage()
{
double bytes = 6*atom->nmax * sizeof(double);
double bytes = 12*atom->nmax * sizeof(double);
bytes += atom->nmax*sizeof(int);
return bytes;
}
@ -183,6 +234,9 @@ void FixEvent::grow_arrays(int nmax)
memory->grow(xold,nmax,3,"event:xold");
memory->grow(vold,nmax,3,"event:vold");
memory->grow(imageold,nmax,"event:imageold");
memory->grow(xorig,nmax,3,"event:xorig");
memory->grow(vorig,nmax,3,"event:vorig");
memory->grow(imageorig,nmax,"event:imageorig");
// allow compute event to access stored event coords
@ -205,6 +259,13 @@ void FixEvent::copy_arrays(int i, int j, int delflag)
vold[j][1] = vold[i][1];
vold[j][2] = vold[i][2];
imageold[j] = imageold[i];
xorig[j][0] = xorig[i][0];
xorig[j][1] = xorig[i][1];
xorig[j][2] = xorig[i][2];
vorig[j][0] = vorig[i][0];
vorig[j][1] = vorig[i][1];
vorig[j][2] = vorig[i][2];
imageorig[j] = imageorig[i];
}
/* ----------------------------------------------------------------------
@ -223,8 +284,15 @@ int FixEvent::pack_exchange(int i, double *buf)
buf[7] = vold[i][1];
buf[8] = vold[i][2];
buf[9] = imageold[i];
buf[10] = xorig[i][0];
buf[11] = xorig[i][1];
buf[12] = xorig[i][2];
buf[13] = vorig[i][0];
buf[14] = vorig[i][1];
buf[15] = vorig[i][2];
buf[16] = imageorig[i];
return 10;
return 17;
}
/* ----------------------------------------------------------------------
@ -242,23 +310,14 @@ int FixEvent::unpack_exchange(int nlocal, double *buf)
vold[nlocal][0] = buf[6];
vold[nlocal][1] = buf[7];
vold[nlocal][2] = buf[8];
imageold[nlocal] = static_cast<int>(buf[9]);
imageold[nlocal] = static_cast<imageint>(buf[9]);
xorig[nlocal][0] = buf[10];
xorig[nlocal][1] = buf[11];
xorig[nlocal][2] = buf[12];
vorig[nlocal][0] = buf[13];
vorig[nlocal][1] = buf[14];
vorig[nlocal][2] = buf[15];
imageorig[nlocal] = static_cast<imageint>(buf[16]);
return 10;
}
/* ----------------------------------------------------------------------
pack entire state of Fix into one write
------------------------------------------------------------------------- */
void FixEvent::write_restart(FILE *fp)
{
}
/* ----------------------------------------------------------------------
use state info from restart file to restart the Fix
------------------------------------------------------------------------- */
void FixEvent::restart(char *buf)
{
return 17;
}