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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@938 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-10-03 16:26:20 +00:00
parent 9be7620ace
commit 10cb6b72e9
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src/compute_attribute_atom.cpp Normal file
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "string.h"
#include "compute_attribute_atom.h"
#include "atom.h"
#include "domain.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
enum{X,Y,Z,XU,YU,ZU,VX,VY,VZ,FX,FY,FZ,XYZ,V,F};
/* --------------------------------------------------------------------- */
ComputeAttributeAtom::ComputeAttributeAtom(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 4) error->all("Illegal compute ke/atom command");
peratom_flag = 1;
size_peratom = 0;
allocate = 1;
if (strcmp(arg[3],"x") == 0) which = X;
else if (strcmp(arg[3],"y") == 0) which = Y;
else if (strcmp(arg[3],"z") == 0) which = Z;
else if (strcmp(arg[3],"xu") == 0) which = XU;
else if (strcmp(arg[3],"yu") == 0) which = YU;
else if (strcmp(arg[3],"zu") == 0) which = ZU;
else if (strcmp(arg[3],"vx") == 0) which = VX;
else if (strcmp(arg[3],"vy") == 0) which = VY;
else if (strcmp(arg[3],"vz") == 0) which = VZ;
else if (strcmp(arg[3],"fx") == 0) which = FX;
else if (strcmp(arg[3],"fy") == 0) which = FY;
else if (strcmp(arg[3],"fz") == 0) which = FZ;
else if (strcmp(arg[3],"xyz") == 0) {
which = XYZ;
size_peratom = 3;
allocate = 0;
} else if (strcmp(arg[3],"v") == 0) {
which = V;
size_peratom = 3;
allocate = 0;
} else if (strcmp(arg[3],"f") == 0) {
which = F;
size_peratom = 3;
allocate = 0;
} else error->all("Illegal compute attribute/atom command");
nmax = 0;
s_attribute = NULL;
v_attribute = NULL;
}
/* ---------------------------------------------------------------------- */
ComputeAttributeAtom::~ComputeAttributeAtom()
{
if (allocate) {
memory->sfree(s_attribute);
memory->destroy_2d_double_array(v_attribute);
}
}
/* ---------------------------------------------------------------------- */
void ComputeAttributeAtom::compute_peratom()
{
// grow attribute array if necessary
if (allocate && atom->nlocal > nmax) {
if (size_peratom == 0) {
memory->sfree(s_attribute);
nmax = atom->nmax;
s_attribute = (double *)
memory->smalloc(nmax*sizeof(double),
"compute/attribute/atom:s_attribute");
} else {
memory->destroy_2d_double_array(v_attribute);
nmax = atom->nmax;
v_attribute =
memory->create_2d_double_array(nmax,size_peratom,
"compute/attribute/atom:v_attribute");
}
}
// fill attribute vector with appropriate atom value
// or simply set pointer to exisitng atom vector
double xprd = domain->xprd;
double yprd = domain->yprd;
double zprd = domain->zprd;
double **x = atom->x;
double **v = atom->v;
double **f = atom->f;
int *mask = atom->mask;
int *image = atom->image;
int nlocal = atom->nlocal;
if (which == X) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) s_attribute[i] = x[i][0];
else s_attribute[i] = 0.0;
} else if (which == Y) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) s_attribute[i] = x[i][1];
else s_attribute[i] = 0.0;
} else if (which == Z) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) s_attribute[i] = x[i][2];
else s_attribute[i] = 0.0;
} else if (which == XU) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
s_attribute[i] = x[i][0] + ((image[i] & 1023) - 512) * xprd;
else s_attribute[i] = 0.0;
} else if (which == YU) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
s_attribute[i] = x[i][1] + ((image[i] >> 10 & 1023) - 512) * yprd;
else s_attribute[i] = 0.0;
} else if (which == ZU) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
s_attribute[i] = x[i][2] + ((image[i] >> 20) - 512) * zprd;
else s_attribute[i] = 0.0;
} else if (which == VX) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) s_attribute[i] = v[i][0];
else s_attribute[i] = 0.0;
} else if (which == VY) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) s_attribute[i] = v[i][1];
else s_attribute[i] = 0.0;
} else if (which == VZ) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) s_attribute[i] = v[i][2];
else s_attribute[i] = 0.0;
} else if (which == FX) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) s_attribute[i] = f[i][0];
else s_attribute[i] = 0.0;
} else if (which == FY) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) s_attribute[i] = f[i][1];
else s_attribute[i] = 0.0;
} else if (which == FZ) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) s_attribute[i] = f[i][2];
else s_attribute[i] = 0.0;
} else if (which == XYZ) v_attribute = x;
else if (which == V) v_attribute = v;
else if (which == F) v_attribute = f;
// set appropriate compute ptr to local array
if (size_peratom == 0) scalar_atom = s_attribute;
else vector_atom = v_attribute;
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
int ComputeAttributeAtom::memory_usage()
{
int bytes = 0;
if (allocate) {
if (size_peratom == 0) bytes = nmax * sizeof(double);
else bytes = size_peratom * nmax * sizeof(double);
}
return bytes;
}