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atom_vec_meso.cpp
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Sat, Nov 9, 17:58

atom_vec_meso.cpp
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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 "stdlib.h"
#include "atom_vec_meso.h"
#include "atom.h"
#include "comm.h"
#include "domain.h"
#include "modify.h"
#include "fix.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
#define DELTA 10000
/* ---------------------------------------------------------------------- */
AtomVecMeso::AtomVecMeso(LAMMPS *lmp) : AtomVec(lmp)
{
molecular = 0;
mass_type = 1;
comm_x_only = 0; // we communicate not only x forward but also vest ...
comm_f_only = 0; // we also communicate de and drho in reverse direction
size_forward = 8; // 3 + rho + e + vest[3], that means we may only communicate 5 in hybrid
size_reverse = 5; // 3 + drho + de
size_border = 12; // 6 + rho + e + vest[3] + cv
size_velocity = 3;
size_data_atom = 8;
size_data_vel = 4;
xcol_data = 6;
atom->e_flag = 1;
atom->rho_flag = 1;
atom->cv_flag = 1;
atom->vest_flag = 1;
}
/* ----------------------------------------------------------------------
grow atom arrays
n = 0 grows arrays by DELTA
n > 0 allocates arrays to size n
------------------------------------------------------------------------- */
void AtomVecMeso::grow(int n) {
if (n == 0)
nmax += DELTA;
else
nmax = n;
atom->nmax = nmax;
if (nmax < 0 || nmax > MAXSMALLINT)
error->one(FLERR,"Per-processor system is too big");
tag = memory->grow(atom->tag, nmax, "atom:tag");
type = memory->grow(atom->type, nmax, "atom:type");
mask = memory->grow(atom->mask, nmax, "atom:mask");
image = memory->grow(atom->image, nmax, "atom:image");
x = memory->grow(atom->x, nmax, 3, "atom:x");
v = memory->grow(atom->v, nmax, 3, "atom:v");
f = memory->grow(atom->f, nmax*comm->nthreads, 3, "atom:f");
rho = memory->grow(atom->rho, nmax, "atom:rho");
drho = memory->grow(atom->drho, nmax*comm->nthreads, "atom:drho");
e = memory->grow(atom->e, nmax, "atom:e");
de = memory->grow(atom->de, nmax*comm->nthreads, "atom:de");
vest = memory->grow(atom->vest, nmax, 3, "atom:vest");
cv = memory->grow(atom->cv, nmax, "atom:cv");
if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
}
/* ----------------------------------------------------------------------
reset local array ptrs
------------------------------------------------------------------------- */
void AtomVecMeso::grow_reset() {
tag = atom->tag;
type = atom->type;
mask = atom->mask;
image = atom->image;
x = atom->x;
v = atom->v;
f = atom->f;
rho = atom->rho;
drho = atom->drho;
e = atom->e;
de = atom->de;
vest = atom->vest;
cv = atom->cv;
}
/* ---------------------------------------------------------------------- */
void AtomVecMeso::copy(int i, int j, int delflag) {
//printf("in AtomVecMeso::copy\n");
tag[j] = tag[i];
type[j] = type[i];
mask[j] = mask[i];
image[j] = image[i];
x[j][0] = x[i][0];
x[j][1] = x[i][1];
x[j][2] = x[i][2];
v[j][0] = v[i][0];
v[j][1] = v[i][1];
v[j][2] = v[i][2];
rho[j] = rho[i];
drho[j] = drho[i];
e[j] = e[i];
de[j] = de[i];
cv[j] = cv[i];
vest[j][0] = vest[i][0];
vest[j][1] = vest[i][1];
vest[j][2] = vest[i][2];
if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
modify->fix[atom->extra_grow[iextra]]->copy_arrays(i, j,delflag);
}
/* ---------------------------------------------------------------------- */
int AtomVecMeso::pack_comm_hybrid(int n, int *list, double *buf) {
//printf("in AtomVecMeso::pack_comm_hybrid\n");
int i, j, m;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = rho[j];
buf[m++] = e[j];
buf[m++] = vest[j][0];
buf[m++] = vest[j][1];
buf[m++] = vest[j][2];
}
return m;
}
/* ---------------------------------------------------------------------- */
int AtomVecMeso::unpack_comm_hybrid(int n, int first, double *buf) {
//printf("in AtomVecMeso::unpack_comm_hybrid\n");
int i, m, last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
rho[i] = buf[m++];
e[i] = buf[m++];
vest[i][0] = buf[m++];
vest[i][1] = buf[m++];
vest[i][2] = buf[m++];
}
return m;
}
/* ---------------------------------------------------------------------- */
int AtomVecMeso::pack_border_hybrid(int n, int *list, double *buf) {
//printf("in AtomVecMeso::pack_border_hybrid\n");
int i, j, m;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = rho[j];
buf[m++] = e[j];
buf[m++] = vest[j][0];
buf[m++] = vest[j][1];
buf[m++] = vest[j][2];
}
return m;
}
/* ---------------------------------------------------------------------- */
int AtomVecMeso::unpack_border_hybrid(int n, int first, double *buf) {
//printf("in AtomVecMeso::unpack_border_hybrid\n");
int i, m, last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
rho[i] = buf[m++];
e[i] = buf[m++];
vest[i][0] = buf[m++];
vest[i][1] = buf[m++];
vest[i][2] = buf[m++];
}
return m;
}
/* ---------------------------------------------------------------------- */
int AtomVecMeso::pack_reverse_hybrid(int n, int first, double *buf) {
//printf("in AtomVecMeso::pack_reverse_hybrid\n");
int i, m, last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
buf[m++] = drho[i];
buf[m++] = de[i];
}
return m;
}
/* ---------------------------------------------------------------------- */
int AtomVecMeso::unpack_reverse_hybrid(int n, int *list, double *buf) {
//printf("in AtomVecMeso::unpack_reverse_hybrid\n");
int i, j, m;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
drho[j] += buf[m++];
de[j] += buf[m++];
}
return m;
}
/* ---------------------------------------------------------------------- */
int AtomVecMeso::pack_comm(int n, int *list, double *buf, int pbc_flag,
int *pbc) {
//printf("in AtomVecMeso::pack_comm\n");
int i, j, m;
double dx, dy, dz;
m = 0;
if (pbc_flag == 0) {
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0];
buf[m++] = x[j][1];
buf[m++] = x[j][2];
buf[m++] = rho[j];
buf[m++] = e[j];
buf[m++] = vest[j][0];
buf[m++] = vest[j][1];
buf[m++] = vest[j][2];
}
} else {
if (domain->triclinic == 0) {
dx = pbc[0] * domain->xprd;
dy = pbc[1] * domain->yprd;
dz = pbc[2] * domain->zprd;
} else {
dx = pbc[0] * domain->xprd + pbc[5] * domain->xy + pbc[4] * domain->xz;
dy = pbc[1] * domain->yprd + pbc[3] * domain->yz;
dz = pbc[2] * domain->zprd;
}
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
buf[m++] = rho[j];
buf[m++] = e[j];
buf[m++] = vest[j][0];
buf[m++] = vest[j][1];
buf[m++] = vest[j][2];
}
}
return m;
}
/* ---------------------------------------------------------------------- */
int AtomVecMeso::pack_comm_vel(int n, int *list, double *buf, int pbc_flag,
int *pbc) {
//printf("in AtomVecMeso::pack_comm_vel\n");
int i, j, m;
double dx, dy, dz;
m = 0;
if (pbc_flag == 0) {
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0];
buf[m++] = x[j][1];
buf[m++] = x[j][2];
buf[m++] = v[j][0];
buf[m++] = v[j][1];
buf[m++] = v[j][2];
buf[m++] = rho[j];
buf[m++] = e[j];
buf[m++] = vest[j][0];
buf[m++] = vest[j][1];
buf[m++] = vest[j][2];
}
} else {
if (domain->triclinic == 0) {
dx = pbc[0] * domain->xprd;
dy = pbc[1] * domain->yprd;
dz = pbc[2] * domain->zprd;
} else {
dx = pbc[0] * domain->xprd + pbc[5] * domain->xy + pbc[4] * domain->xz;
dy = pbc[1] * domain->yprd + pbc[3] * domain->yz;
dz = pbc[2] * domain->zprd;
}
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
buf[m++] = v[j][0];
buf[m++] = v[j][1];
buf[m++] = v[j][2];
buf[m++] = rho[j];
buf[m++] = e[j];
buf[m++] = vest[j][0];
buf[m++] = vest[j][1];
buf[m++] = vest[j][2];
}
}
return m;
}
/* ---------------------------------------------------------------------- */
void AtomVecMeso::unpack_comm(int n, int first, double *buf) {
//printf("in AtomVecMeso::unpack_comm\n");
int i, m, last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
x[i][0] = buf[m++];
x[i][1] = buf[m++];
x[i][2] = buf[m++];
rho[i] = buf[m++];
e[i] = buf[m++];
vest[i][0] = buf[m++];
vest[i][1] = buf[m++];
vest[i][2] = buf[m++];
}
}
/* ---------------------------------------------------------------------- */
void AtomVecMeso::unpack_comm_vel(int n, int first, double *buf) {
//printf("in AtomVecMeso::unpack_comm_vel\n");
int i, m, last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
x[i][0] = buf[m++];
x[i][1] = buf[m++];
x[i][2] = buf[m++];
v[i][0] = buf[m++];
v[i][1] = buf[m++];
v[i][2] = buf[m++];
rho[i] = buf[m++];
e[i] = buf[m++];
vest[i][0] = buf[m++];
vest[i][1] = buf[m++];
vest[i][2] = buf[m++];
}
}
/* ---------------------------------------------------------------------- */
int AtomVecMeso::pack_reverse(int n, int first, double *buf) {
//printf("in AtomVecMeso::pack_reverse\n");
int i, m, last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
buf[m++] = f[i][0];
buf[m++] = f[i][1];
buf[m++] = f[i][2];
buf[m++] = drho[i];
buf[m++] = de[i];
}
return m;
}
/* ---------------------------------------------------------------------- */
void AtomVecMeso::unpack_reverse(int n, int *list, double *buf) {
//printf("in AtomVecMeso::unpack_reverse\n");
int i, j, m;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
f[j][0] += buf[m++];
f[j][1] += buf[m++];
f[j][2] += buf[m++];
drho[j] += buf[m++];
de[j] += buf[m++];
}
}
/* ---------------------------------------------------------------------- */
int AtomVecMeso::pack_border(int n, int *list, double *buf, int pbc_flag,
int *pbc) {
//printf("in AtomVecMeso::pack_border\n");
int i, j, m;
double dx, dy, dz;
m = 0;
if (pbc_flag == 0) {
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0];
buf[m++] = x[j][1];
buf[m++] = x[j][2];
buf[m++] = tag[j];
buf[m++] = type[j];
buf[m++] = mask[j];
buf[m++] = rho[j];
buf[m++] = e[j];
buf[m++] = cv[j];
buf[m++] = vest[j][0];
buf[m++] = vest[j][1];
buf[m++] = vest[j][2];
}
} else {
if (domain->triclinic == 0) {
dx = pbc[0] * domain->xprd;
dy = pbc[1] * domain->yprd;
dz = pbc[2] * domain->zprd;
} else {
dx = pbc[0];
dy = pbc[1];
dz = pbc[2];
}
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
buf[m++] = tag[j];
buf[m++] = type[j];
buf[m++] = mask[j];
buf[m++] = rho[j];
buf[m++] = e[j];
buf[m++] = cv[j];
buf[m++] = vest[j][0];
buf[m++] = vest[j][1];
buf[m++] = vest[j][2];
}
}
if (atom->nextra_border)
for (int iextra = 0; iextra < atom->nextra_border; iextra++)
m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
return m;
}
/* ---------------------------------------------------------------------- */
int AtomVecMeso::pack_border_vel(int n, int *list, double *buf, int pbc_flag,
int *pbc) {
//printf("in AtomVecMeso::pack_border_vel\n");
int i, j, m;
double dx, dy, dz;
m = 0;
if (pbc_flag == 0) {
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0];
buf[m++] = x[j][1];
buf[m++] = x[j][2];
buf[m++] = tag[j];
buf[m++] = type[j];
buf[m++] = mask[j];
buf[m++] = v[j][0];
buf[m++] = v[j][1];
buf[m++] = v[j][2];
buf[m++] = rho[j];
buf[m++] = e[j];
buf[m++] = cv[j];
buf[m++] = vest[j][0];
buf[m++] = vest[j][1];
buf[m++] = vest[j][2];
}
} else {
if (domain->triclinic == 0) {
dx = pbc[0] * domain->xprd;
dy = pbc[1] * domain->yprd;
dz = pbc[2] * domain->zprd;
} else {
dx = pbc[0];
dy = pbc[1];
dz = pbc[2];
}
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
buf[m++] = tag[j];
buf[m++] = type[j];
buf[m++] = mask[j];
buf[m++] = v[j][0];
buf[m++] = v[j][1];
buf[m++] = v[j][2];
buf[m++] = rho[j];
buf[m++] = e[j];
buf[m++] = cv[j];
buf[m++] = vest[j][0];
buf[m++] = vest[j][1];
buf[m++] = vest[j][2];
}
}
if (atom->nextra_border)
for (int iextra = 0; iextra < atom->nextra_border; iextra++)
m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
return m;
}
/* ---------------------------------------------------------------------- */
void AtomVecMeso::unpack_border(int n, int first, double *buf) {
//printf("in AtomVecMeso::unpack_border\n");
int i, m, last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
if (i == nmax)
grow(0);
x[i][0] = buf[m++];
x[i][1] = buf[m++];
x[i][2] = buf[m++];
tag[i] = static_cast<int> (buf[m++]);
type[i] = static_cast<int> (buf[m++]);
mask[i] = static_cast<int> (buf[m++]);
rho[i] = buf[m++];
e[i] = buf[m++];
cv[i] = buf[m++];
vest[i][0] = buf[m++];
vest[i][1] = buf[m++];
vest[i][2] = buf[m++];
}
if (atom->nextra_border)
for (int iextra = 0; iextra < atom->nextra_border; iextra++)
m += modify->fix[atom->extra_border[iextra]]->
unpack_border(n,first,&buf[m]);
}
/* ---------------------------------------------------------------------- */
void AtomVecMeso::unpack_border_vel(int n, int first, double *buf) {
//printf("in AtomVecMeso::unpack_border_vel\n");
int i, m, last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
if (i == nmax)
grow(0);
x[i][0] = buf[m++];
x[i][1] = buf[m++];
x[i][2] = buf[m++];
tag[i] = static_cast<int> (buf[m++]);
type[i] = static_cast<int> (buf[m++]);
mask[i] = static_cast<int> (buf[m++]);
v[i][0] = buf[m++];
v[i][1] = buf[m++];
v[i][2] = buf[m++];
rho[i] = buf[m++];
e[i] = buf[m++];
cv[i] = buf[m++];
vest[i][0] = buf[m++];
vest[i][1] = buf[m++];
vest[i][2] = buf[m++];
}
if (atom->nextra_border)
for (int iextra = 0; iextra < atom->nextra_border; iextra++)
m += modify->fix[atom->extra_border[iextra]]->
unpack_border(n,first,&buf[m]);
}
/* ----------------------------------------------------------------------
pack data for atom I for sending to another proc
xyz must be 1st 3 values, so comm::exchange() can test on them
------------------------------------------------------------------------- */
int AtomVecMeso::pack_exchange(int i, double *buf) {
//printf("in AtomVecMeso::pack_exchange\n");
int m = 1;
buf[m++] = x[i][0];
buf[m++] = x[i][1];
buf[m++] = x[i][2];
buf[m++] = v[i][0];
buf[m++] = v[i][1];
buf[m++] = v[i][2];
buf[m++] = tag[i];
buf[m++] = type[i];
buf[m++] = mask[i];
buf[m] = 0.0; // for valgrind
*((tagint *) &buf[m++]) = image[i];
buf[m++] = rho[i];
buf[m++] = e[i];
buf[m++] = cv[i];
buf[m++] = vest[i][0];
buf[m++] = vest[i][1];
buf[m++] = vest[i][2];
if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i, &buf[m]);
buf[0] = m;
return m;
}
/* ---------------------------------------------------------------------- */
int AtomVecMeso::unpack_exchange(double *buf) {
//printf("in AtomVecMeso::unpack_exchange\n");
int nlocal = atom->nlocal;
if (nlocal == nmax)
grow(0);
int m = 1;
x[nlocal][0] = buf[m++];
x[nlocal][1] = buf[m++];
x[nlocal][2] = buf[m++];
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
tag[nlocal] = static_cast<int> (buf[m++]);
type[nlocal] = static_cast<int> (buf[m++]);
mask[nlocal] = static_cast<int> (buf[m++]);
image[nlocal] = *((tagint *) &buf[m++]);
rho[nlocal] = buf[m++];
e[nlocal] = buf[m++];
cv[nlocal] = buf[m++];
vest[nlocal][0] = buf[m++];
vest[nlocal][1] = buf[m++];
vest[nlocal][2] = buf[m++];
if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
m += modify->fix[atom->extra_grow[iextra]]-> unpack_exchange(nlocal,
&buf[m]);
atom->nlocal++;
return m;
}
/* ----------------------------------------------------------------------
size of restart data for all atoms owned by this proc
include extra data stored by fixes
------------------------------------------------------------------------- */
int AtomVecMeso::size_restart() {
int i;
int nlocal = atom->nlocal;
int n = 17 * nlocal; // 11 + rho + e + cv + vest[3]
if (atom->nextra_restart)
for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
for (i = 0; i < nlocal; i++)
n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);
return n;
}
/* ----------------------------------------------------------------------
pack atom I's data for restart file including extra quantities
xyz must be 1st 3 values, so that read_restart can test on them
molecular types may be negative, but write as positive
------------------------------------------------------------------------- */
int AtomVecMeso::pack_restart(int i, double *buf) {
int m = 1;
buf[m++] = x[i][0];
buf[m++] = x[i][1];
buf[m++] = x[i][2];
buf[m++] = tag[i];
buf[m++] = type[i];
buf[m++] = mask[i];
buf[m] = 0.0; // for valgrind
*((tagint *) &buf[m++]) = image[i];
buf[m++] = v[i][0];
buf[m++] = v[i][1];
buf[m++] = v[i][2];
buf[m++] = rho[i];
buf[m++] = e[i];
buf[m++] = cv[i];
buf[m++] = vest[i][0];
buf[m++] = vest[i][1];
buf[m++] = vest[i][2];
if (atom->nextra_restart)
for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i, &buf[m]);
buf[0] = m;
return m;
}
/* ----------------------------------------------------------------------
unpack data for one atom from restart file including extra quantities
------------------------------------------------------------------------- */
int AtomVecMeso::unpack_restart(double *buf) {
int nlocal = atom->nlocal;
if (nlocal == nmax) {
grow(0);
if (atom->nextra_store)
memory->grow(atom->extra, nmax, atom->nextra_store, "atom:extra");
}
int m = 1;
x[nlocal][0] = buf[m++];
x[nlocal][1] = buf[m++];
x[nlocal][2] = buf[m++];
tag[nlocal] = static_cast<int> (buf[m++]);
type[nlocal] = static_cast<int> (buf[m++]);
mask[nlocal] = static_cast<int> (buf[m++]);
image[nlocal] = *((tagint *) &buf[m++]);
v[nlocal][0] = buf[m++];
v[nlocal][1] = buf[m++];
v[nlocal][2] = buf[m++];
rho[nlocal] = buf[m++];
e[nlocal] = buf[m++];
cv[nlocal] = buf[m++];
vest[nlocal][0] = buf[m++];
vest[nlocal][1] = buf[m++];
vest[nlocal][2] = buf[m++];
double **extra = atom->extra;
if (atom->nextra_store) {
int size = static_cast<int> (buf[0]) - m;
for (int i = 0; i < size; i++)
extra[nlocal][i] = buf[m++];
}
atom->nlocal++;
return m;
}
/* ----------------------------------------------------------------------
create one atom of itype at coord
set other values to defaults
------------------------------------------------------------------------- */
void AtomVecMeso::create_atom(int itype, double *coord) {
int nlocal = atom->nlocal;
if (nlocal == nmax)
grow(0);
tag[nlocal] = 0;
type[nlocal] = itype;
x[nlocal][0] = coord[0];
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
mask[nlocal] = 1;
image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
rho[nlocal] = 0.0;
e[nlocal] = 0.0;
cv[nlocal] = 1.0;
vest[nlocal][0] = 0.0;
vest[nlocal][1] = 0.0;
vest[nlocal][2] = 0.0;
de[nlocal] = 0.0;
drho[nlocal] = 0.0;
atom->nlocal++;
}
/* ----------------------------------------------------------------------
unpack one line from Atoms section of data file
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecMeso::data_atom(double *coord, tagint imagetmp, char **values) {
int nlocal = atom->nlocal;
if (nlocal == nmax)
grow(0);
tag[nlocal] = atoi(values[0]);
if (tag[nlocal] <= 0)
error->one(FLERR,"Invalid atom ID in Atoms section of data file");
type[nlocal] = atoi(values[1]);
if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
error->one(FLERR,"Invalid atom type in Atoms section of data file");
rho[nlocal] = atof(values[2]);
e[nlocal] = atof(values[3]);
cv[nlocal] = atof(values[4]);
x[nlocal][0] = coord[0];
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
//printf("rho=%f, e=%f, cv=%f, x=%f\n", rho[nlocal], e[nlocal], cv[nlocal], x[nlocal][0]);
image[nlocal] = imagetmp;
mask[nlocal] = 1;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
vest[nlocal][0] = 0.0;
vest[nlocal][1] = 0.0;
vest[nlocal][2] = 0.0;
de[nlocal] = 0.0;
drho[nlocal] = 0.0;
atom->nlocal++;
}
/* ----------------------------------------------------------------------
unpack hybrid quantities from one line in Atoms section of data file
initialize other atom quantities for this sub-style
------------------------------------------------------------------------- */
int AtomVecMeso::data_atom_hybrid(int nlocal, char **values) {
rho[nlocal] = atof(values[0]);
e[nlocal] = atof(values[1]);
cv[nlocal] = atof(values[2]);
return 3;
}
/* ----------------------------------------------------------------------
pack atom info for data file including 3 image flags
------------------------------------------------------------------------- */
void AtomVecMeso::pack_data(double **buf)
{
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
buf[i][0] = tag[i];
buf[i][1] = type[i];
buf[i][2] = rho[i];
buf[i][3] = e[i];
buf[i][4] = cv[i];
buf[i][5] = x[i][0];
buf[i][6] = x[i][1];
buf[i][7] = x[i][2];
buf[i][8] = (image[i] & IMGMASK) - IMGMAX;
buf[i][9] = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
buf[i][10] = (image[i] >> IMG2BITS) - IMGMAX;
}
}
/* ----------------------------------------------------------------------
pack hybrid atom info for data file
------------------------------------------------------------------------- */
int AtomVecMeso::pack_data_hybrid(int i, double *buf)
{
buf[0] = rho[i];
buf[1] = e[i];
buf[2] = cv[i];
return 3;
}
/* ----------------------------------------------------------------------
write atom info to data file including 3 image flags
------------------------------------------------------------------------- */
void AtomVecMeso::write_data(FILE *fp, int n, double **buf)
{
for (int i = 0; i < n; i++)
fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e "
"%d %d %d\n",
(int) buf[i][0],(int) buf[i][1],
buf[i][2],buf[i][3],buf[i][4],
buf[i][5],buf[i][6],buf[i][7],
(int) buf[i][8],(int) buf[i][9],(int) buf[i][10]);
}
/* ----------------------------------------------------------------------
write hybrid atom info to data file
------------------------------------------------------------------------- */
int AtomVecMeso::write_data_hybrid(FILE *fp, double *buf)
{
fprintf(fp," %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2]);
return 3;
}
/* ----------------------------------------------------------------------
return # of bytes of allocated memory
------------------------------------------------------------------------- */
bigint AtomVecMeso::memory_usage() {
bigint bytes = 0;
if (atom->memcheck("tag"))
bytes += memory->usage(tag, nmax);
if (atom->memcheck("type"))
bytes += memory->usage(type, nmax);
if (atom->memcheck("mask"))
bytes += memory->usage(mask, nmax);
if (atom->memcheck("image"))
bytes += memory->usage(image, nmax);
if (atom->memcheck("x"))
bytes += memory->usage(x, nmax, 3);
if (atom->memcheck("v"))
bytes += memory->usage(v, nmax, 3);
if (atom->memcheck("f"))
bytes += memory->usage(f, nmax*comm->nthreads, 3);
if (atom->memcheck("rho"))
bytes += memory->usage(rho, nmax);
if (atom->memcheck("drho"))
bytes += memory->usage(drho, nmax*comm->nthreads);
if (atom->memcheck("e"))
bytes += memory->usage(e, nmax);
if (atom->memcheck("de"))
bytes += memory->usage(de, nmax*comm->nthreads);
if (atom->memcheck("cv"))
bytes += memory->usage(cv, nmax);
if (atom->memcheck("vest"))
bytes += memory->usage(vest, nmax);
return bytes;
}

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