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atom_vec_hybrid.cpp
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Sat, Jul 12, 11:13

atom_vec_hybrid.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 "string.h"
#include "atom_vec_hybrid.h"
#include "atom.h"
#include "domain.h"
#include "modify.h"
#include "fix.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
#define DELTA 10000
/* ---------------------------------------------------------------------- */
AtomVecHybrid::AtomVecHybrid(LAMMPS *lmp, int narg, char **arg) :
AtomVec(lmp, narg, arg)
{
int i,m;
if (narg < 1) error->all("Illegal atom_style command");
// create sub-styles
nstyles = narg;
styles = new AtomVec*[nstyles];
keywords = new char*[nstyles];
for (i = 0; i < narg; i++) {
for (m = 0; m < i; m++)
if (strcmp(arg[i],keywords[m]) == 0)
error->all("Atom style hybrid cannot use same atom style twice");
if (strcmp(arg[i],"hybrid") == 0)
error->all("Atom style hybrid cannot have hybrid as an argument");
styles[i] = atom->new_avec(arg[i],0,NULL);
keywords[i] = new char[strlen(arg[i])+1];
strcpy(keywords[i],arg[i]);
}
// hybrid settings are MAX or MIN of sub-style settings
// size_border has +1 for hybrid[] value that is also communicated
for (m = 0; m < nstyles; m++) {
molecular = MAX(molecular,styles[m]->molecular);
bonds_allow = MAX(bonds_allow,styles[m]->bonds_allow);
angles_allow = MAX(angles_allow,styles[m]->angles_allow);
dihedrals_allow = MAX(dihedrals_allow,styles[m]->dihedrals_allow);
impropers_allow = MAX(impropers_allow,styles[m]->impropers_allow);
mass_type = MAX(mass_type,styles[m]->mass_type);
dipole_type = MAX(dipole_type,styles[m]->dipole_type);
comm_x_only = MIN(comm_x_only,styles[m]->comm_x_only);
comm_f_only = MIN(comm_f_only,styles[m]->comm_f_only);
size_comm = MAX(size_comm,styles[m]->size_comm);
size_reverse = MAX(size_reverse,styles[m]->size_reverse);
size_border = MAX(size_border,styles[m]->size_border) + 1;
}
}
/* ---------------------------------------------------------------------- */
AtomVecHybrid::~AtomVecHybrid()
{
for (int m = 0; m < nstyles; m++) delete styles[m];
delete [] styles;
for (int m = 0; m < nstyles; m++) delete [] keywords[m];
delete [] keywords;
}
/* ----------------------------------------------------------------------
grow atom arrays
n = 0 grows arrays by DELTA
n > 0 allocates arrays to size n
------------------------------------------------------------------------- */
void AtomVecHybrid::grow(int n)
{
if (n == 0) nmax += DELTA;
else nmax = n;
atom->nmax = nmax;
int tmp = atom->nextra_grow;
atom->nextra_grow = 0;
for (int m = 0; m < nstyles; m++) styles[m]->grow(nmax);
atom->nextra_grow = tmp;
// pointers for arrays used directly by hybrid style
tag = atom->tag;
type = atom->type;
mask = atom->mask;
image = atom->image;
x = atom->x;
v = atom->v;
f = atom->f;
hybrid = atom->hybrid = (int *)
memory->srealloc(atom->hybrid,nmax*sizeof(int),"atom:hybrid");
if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
}
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::reset_ptrs()
{
for (int m = 0; m < nstyles; m++) styles[m]->reset_ptrs();
tag = atom->tag;
type = atom->type;
mask = atom->mask;
image = atom->image;
x = atom->x;
v = atom->v;
f = atom->f;
hybrid = atom->hybrid;
}
/* ----------------------------------------------------------------------
copy array values based on hybrid style of atom i
zero auxiliary arrays for all other styles before copy
------------------------------------------------------------------------- */
void AtomVecHybrid::copy(int i, int j)
{
int ihybrid = hybrid[i];
for (int m = 0; m < nstyles; m++)
if (m != ihybrid) styles[m]->zero_owned(j);
styles[ihybrid]->copy(i,j);
hybrid[j] = ihybrid;
}
/* ---------------------------------------------------------------------- */
int AtomVecHybrid::pack_comm(int n, int *list, double *buf,
int pbc_flag, int *pbc)
{
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];
m += styles[hybrid[j]]->pack_comm_one(j,&buf[m]);
}
} 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;
m += styles[hybrid[j]]->pack_comm_one(j,&buf[m]);
}
}
return m;
}
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::unpack_comm(int n, int first, double *buf)
{
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++];
m += styles[hybrid[i]]->unpack_comm_one(i,&buf[m]);
}
}
/* ---------------------------------------------------------------------- */
int AtomVecHybrid::pack_reverse(int n, int first, double *buf)
{
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];
m += styles[hybrid[i]]->pack_reverse_one(i,&buf[m]);
}
return m;
}
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::unpack_reverse(int n, int *list, double *buf)
{
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++];
m += styles[hybrid[j]]->unpack_reverse_one(j,&buf[m]);
}
}
/* ---------------------------------------------------------------------- */
int AtomVecHybrid::pack_border(int n, int *list, double *buf,
int pbc_flag, int *pbc)
{
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++] = hybrid[j];
m += styles[hybrid[j]]->pack_border_one(j,&buf[m]);
}
} 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++] = hybrid[j];
m += styles[hybrid[j]]->pack_border_one(j,&buf[m]);
}
}
return m;
}
/* ----------------------------------------------------------------------
unpack border ghost atom data
zero auxiliary ghost arrays for all styles before unpack
grow() is called in zero_ghost() and here (in case zero_ghost is no-op)
------------------------------------------------------------------------- */
void AtomVecHybrid::unpack_border(int n, int first, double *buf)
{
int i,m,last;
for (m = 0; m < nstyles; m++) styles[m]->zero_ghost(n,first);
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++]);
hybrid[i] = static_cast<int> (buf[m++]);
m += styles[hybrid[i]]->unpack_border_one(i,&buf[m]);
}
}
/* ----------------------------------------------------------------------
pack data for atom I for sending to another proc
sub-style does packing
append hybrid[i] and increment count stored in buf[0]
------------------------------------------------------------------------- */
int AtomVecHybrid::pack_exchange(int i, double *buf)
{
int m = styles[hybrid[i]]->pack_exchange(i,buf);
buf[m++] = hybrid[i];
buf[0] = m;
return m;
}
/* ----------------------------------------------------------------------
unpack data for single atom received from another proc
sub-style does unpacking
grow() must occur here so arrays for all sub-styles are grown
extract hybrid[nlocal] from end of buf
------------------------------------------------------------------------- */
int AtomVecHybrid::unpack_exchange(double *buf)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
int m = static_cast<int> (buf[0]);
hybrid[nlocal] = static_cast<int> (buf[m-1]);
int tmp = styles[hybrid[nlocal]]->unpack_exchange(buf);
return m;
}
/* ----------------------------------------------------------------------
size of restart data for all atoms owned by this proc
include extra data stored by fixes
------------------------------------------------------------------------- */
int AtomVecHybrid::size_restart()
{
int i;
int nlocal = atom->nlocal;
// nlocal is added for per-atom hybrid value appended by pack_restart()
int n = 0;
for (i = 0; i < nlocal; i++)
n += styles[hybrid[i]]->size_restart_one(i);
n += nlocal;
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
sub-style does packing
append hybrid[i] and increment count stored in buf[0]
------------------------------------------------------------------------- */
int AtomVecHybrid::pack_restart(int i, double *buf)
{
int m = styles[hybrid[i]]->pack_restart(i,buf);
buf[m++] = hybrid[i];
buf[0] = m;
return m;
}
/* ----------------------------------------------------------------------
unpack data for one atom from restart file including extra quantities
sub-style does unpacking
grow() must occur here so arrays for all sub-styles are grown
zero auxiliary arrays for all other styles before unpack
extract hybrid[nlocal] from end of buf
------------------------------------------------------------------------- */
int AtomVecHybrid::unpack_restart(double *buf)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) {
grow(0);
if (atom->nextra_store)
atom->extra = memory->grow_2d_double_array(atom->extra,nmax,
atom->nextra_store,
"atom:extra");
}
int m = static_cast<int> (buf[0]);
int ihybrid = static_cast<int> (buf[m-1]);
for (int m = 0; m < nstyles; m++)
if (m != ihybrid) styles[m]->zero_owned(nlocal);
hybrid[nlocal] = ihybrid;
// size of extra unpack in sub-style includes end-of-buf entry of hybrid
// avoid this by resetting buf[0] to one less
buf[0] = m-1;
int tmp = styles[ihybrid]->unpack_restart(buf);
return m;
}
/* ----------------------------------------------------------------------
create one atom of itype at coord for ihybrid style
sub-style does create
grow() must occur here so arrays for all sub-styles are grown
zero auxiliary arrays for all other styles before create
------------------------------------------------------------------------- */
void AtomVecHybrid::create_atom(int itype, double *coord, int ihybrid)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
for (int m = 0; m < nstyles; m++)
if (m != ihybrid) styles[m]->zero_owned(nlocal);
hybrid[nlocal] = ihybrid;
styles[ihybrid]->create_atom(itype,coord,0);
}
/* ----------------------------------------------------------------------
unpack one line from Atoms section of data file
zero auxiliary arrays for all other styles before unpack
sub-style will increment nlocal
------------------------------------------------------------------------- */
void AtomVecHybrid::data_atom(double *coord, int imagetmp, char **values,
int ihybrid)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
for (int m = 0; m < nstyles; m++)
if (m != ihybrid) styles[m]->zero_owned(nlocal);
hybrid[nlocal] = ihybrid;
styles[ihybrid]->data_atom(coord,imagetmp,values,0);
}
/* ----------------------------------------------------------------------
unpack one line from Velocities section of data file
------------------------------------------------------------------------- */
void AtomVecHybrid::data_vel(int m, char *line, int ihybrid)
{
styles[ihybrid]->data_vel(m,line,0);
}
/* ----------------------------------------------------------------------
set data file parameters for ihybrid sub-style
------------------------------------------------------------------------- */
void AtomVecHybrid::data_params(int ihybrid)
{
size_data_atom = styles[ihybrid]->size_data_atom;
size_data_vel = styles[ihybrid]->size_data_vel;
xcol_data = styles[ihybrid]->xcol_data;
}
/* ----------------------------------------------------------------------
return # of bytes of allocated memory
------------------------------------------------------------------------- */
int AtomVecHybrid::memory_usage()
{
int bytes = 0;
for (int m = 0; m < nstyles; m++)
bytes += styles[m]->memory_usage();
if (atom->memcheck("hybrid")) bytes += nmax * sizeof(int);
return bytes;
}

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