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atom_vec.cpp
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Sun, Nov 10, 19:06

atom_vec.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 <stdlib.h>
#include "atom_vec.h"
#include "atom.h"
#include "force.h"
#include "domain.h"
#include "error.h"
using namespace LAMMPS_NS;
#define DELTA 16384
#define DELTA_BONUS 8192
/* ---------------------------------------------------------------------- */
AtomVec::AtomVec(LAMMPS *lmp) : Pointers(lmp)
{
nmax = 0;
bonds_allow = angles_allow = dihedrals_allow = impropers_allow = 0;
mass_type = dipole_type = 0;
forceclearflag = 0;
size_data_bonus = 0;
kokkosable = 0;
nargcopy = 0;
argcopy = NULL;
}
/* ---------------------------------------------------------------------- */
AtomVec::~AtomVec()
{
for (int i = 0; i < nargcopy; i++) delete [] argcopy[i];
delete [] argcopy;
}
/* ----------------------------------------------------------------------
make copy of args for use by restart & replicate
------------------------------------------------------------------------- */
void AtomVec::store_args(int narg, char **arg)
{
nargcopy = narg;
argcopy = new char*[nargcopy];
for (int i = 0; i < nargcopy; i++) {
int n = strlen(arg[i]) + 1;
argcopy[i] = new char[n];
strcpy(argcopy[i],arg[i]);
}
}
/* ----------------------------------------------------------------------
no additional args by default
------------------------------------------------------------------------- */
void AtomVec::process_args(int narg, char **arg)
{
if (narg) error->all(FLERR,"Invalid atom_style command");
}
/* ----------------------------------------------------------------------
copy of velocity remap settings from Domain
------------------------------------------------------------------------- */
void AtomVec::init()
{
deform_vremap = domain->deform_vremap;
deform_groupbit = domain->deform_groupbit;
h_rate = domain->h_rate;
if (lmp->kokkos != NULL && !kokkosable)
error->all(FLERR,"KOKKOS package requires a kokkos enabled atom_style");
}
/* ----------------------------------------------------------------------
grow nmax so it is a multiple of DELTA
------------------------------------------------------------------------- */
void AtomVec::grow_nmax()
{
nmax = nmax/DELTA * DELTA;
nmax += DELTA;
}
/* ----------------------------------------------------------------------
grow nmax_bonus so it is a multiple of DELTA_BONUS
------------------------------------------------------------------------- */
int AtomVec::grow_nmax_bonus(int nmax_bonus)
{
nmax_bonus = nmax_bonus/DELTA_BONUS * DELTA_BONUS;
nmax_bonus += DELTA_BONUS;
return nmax_bonus;
}
/* ----------------------------------------------------------------------
unpack one line from Velocities section of data file
------------------------------------------------------------------------- */
void AtomVec::data_vel(int m, char **values)
{
double **v = atom->v;
v[m][0] = atof(values[0]);
v[m][1] = atof(values[1]);
v[m][2] = atof(values[2]);
}
/* ----------------------------------------------------------------------
pack velocity info for data file
------------------------------------------------------------------------- */
void AtomVec::pack_vel(double **buf)
{
double **v = atom->v;
tagint *tag = atom->tag;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
buf[i][0] = ubuf(tag[i]).d;
buf[i][1] = v[i][0];
buf[i][2] = v[i][1];
buf[i][3] = v[i][2];
}
}
/* ----------------------------------------------------------------------
write velocity info to data file
------------------------------------------------------------------------- */
void AtomVec::write_vel(FILE *fp, int n, double **buf)
{
for (int i = 0; i < n; i++)
fprintf(fp,TAGINT_FORMAT " %-1.16e %-1.16e %-1.16e\n",
(tagint) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3]);
}
/* ----------------------------------------------------------------------
pack bond info for data file into buf if non-NULL
return count of bonds from this proc
do not count/pack bonds with bondtype = 0
if bondtype is negative, flip back to positive
------------------------------------------------------------------------- */
int AtomVec::pack_bond(tagint **buf)
{
tagint *tag = atom->tag;
int *num_bond = atom->num_bond;
int **bond_type = atom->bond_type;
tagint **bond_atom = atom->bond_atom;
int nlocal = atom->nlocal;
int newton_bond = force->newton_bond;
int i,j;
int m = 0;
if (newton_bond) {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_bond[i]; j++) {
if (bond_type[i][j] == 0) continue;
if (buf) {
buf[m][0] = MAX(bond_type[i][j],-bond_type[i][j]);
buf[m][1] = tag[i];
buf[m][2] = bond_atom[i][j];
}
m++;
}
} else {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_bond[i]; j++)
if (tag[i] < bond_atom[i][j]) {
if (bond_type[i][j] == 0) continue;
if (buf) {
buf[m][0] = MAX(bond_type[i][j],-bond_type[i][j]);
buf[m][1] = tag[i];
buf[m][2] = bond_atom[i][j];
}
m++;
}
}
return m;
}
/* ----------------------------------------------------------------------
write bond info to data file
------------------------------------------------------------------------- */
void AtomVec::write_bond(FILE *fp, int n, tagint **buf, int index)
{
for (int i = 0; i < n; i++) {
fprintf(fp,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT "\n",
index,buf[i][0],buf[i][1],buf[i][2]);
index++;
}
}
/* ----------------------------------------------------------------------
pack angle info for data file into buf if non-NULL
return count of angles from this proc
do not count/pack angles with angletype = 0
if angletype is negative, flip back to positive
------------------------------------------------------------------------- */
int AtomVec::pack_angle(tagint **buf)
{
tagint *tag = atom->tag;
int *num_angle = atom->num_angle;
int **angle_type = atom->angle_type;
tagint **angle_atom1 = atom->angle_atom1;
tagint **angle_atom2 = atom->angle_atom2;
tagint **angle_atom3 = atom->angle_atom3;
int nlocal = atom->nlocal;
int newton_bond = force->newton_bond;
int i,j;
int m = 0;
if (newton_bond) {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_angle[i]; j++) {
if (angle_type[i][j] == 0) continue;
if (buf) {
buf[m][0] = MAX(angle_type[i][j],-angle_type[i][j]);
buf[m][1] = angle_atom1[i][j];
buf[m][2] = angle_atom2[i][j];
buf[m][3] = angle_atom3[i][j];
}
m++;
}
} else {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_angle[i]; j++)
if (tag[i] == angle_atom2[i][j]) {
if (angle_type[i][j] == 0) continue;
if (buf) {
buf[m][0] = MAX(angle_type[i][j],-angle_type[i][j]);
buf[m][1] = angle_atom1[i][j];
buf[m][2] = angle_atom2[i][j];
buf[m][3] = angle_atom3[i][j];
}
m++;
}
}
return m;
}
/* ----------------------------------------------------------------------
write angle info to data file
------------------------------------------------------------------------- */
void AtomVec::write_angle(FILE *fp, int n, tagint **buf, int index)
{
for (int i = 0; i < n; i++) {
fprintf(fp,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT "\n",
index,buf[i][0],buf[i][1],buf[i][2],buf[i][3]);
index++;
}
}
/* ----------------------------------------------------------------------
pack dihedral info for data file
------------------------------------------------------------------------- */
void AtomVec::pack_dihedral(tagint **buf)
{
tagint *tag = atom->tag;
int *num_dihedral = atom->num_dihedral;
int **dihedral_type = atom->dihedral_type;
tagint **dihedral_atom1 = atom->dihedral_atom1;
tagint **dihedral_atom2 = atom->dihedral_atom2;
tagint **dihedral_atom3 = atom->dihedral_atom3;
tagint **dihedral_atom4 = atom->dihedral_atom4;
int nlocal = atom->nlocal;
int newton_bond = force->newton_bond;
int i,j;
int m = 0;
if (newton_bond) {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_dihedral[i]; j++) {
buf[m][0] = MAX(dihedral_type[i][j],-dihedral_type[i][j]);
buf[m][1] = dihedral_atom1[i][j];
buf[m][2] = dihedral_atom2[i][j];
buf[m][3] = dihedral_atom3[i][j];
buf[m][4] = dihedral_atom4[i][j];
m++;
}
} else {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_dihedral[i]; j++)
if (tag[i] == dihedral_atom2[i][j]) {
buf[m][0] = MAX(dihedral_type[i][j],-dihedral_type[i][j]);
buf[m][1] = dihedral_atom1[i][j];
buf[m][2] = dihedral_atom2[i][j];
buf[m][3] = dihedral_atom3[i][j];
buf[m][4] = dihedral_atom4[i][j];
m++;
}
}
}
/* ----------------------------------------------------------------------
write dihedral info to data file
------------------------------------------------------------------------- */
void AtomVec::write_dihedral(FILE *fp, int n, tagint **buf, int index)
{
for (int i = 0; i < n; i++) {
fprintf(fp,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT "\n",
index,buf[i][0],buf[i][1],buf[i][2],buf[i][3],buf[i][4]);
index++;
}
}
/* ----------------------------------------------------------------------
pack improper info for data file
------------------------------------------------------------------------- */
void AtomVec::pack_improper(tagint **buf)
{
tagint *tag = atom->tag;
int *num_improper = atom->num_improper;
int **improper_type = atom->improper_type;
tagint **improper_atom1 = atom->improper_atom1;
tagint **improper_atom2 = atom->improper_atom2;
tagint **improper_atom3 = atom->improper_atom3;
tagint **improper_atom4 = atom->improper_atom4;
int nlocal = atom->nlocal;
int newton_bond = force->newton_bond;
int i,j;
int m = 0;
if (newton_bond) {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_improper[i]; j++) {
buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]);
buf[m][1] = improper_atom1[i][j];
buf[m][2] = improper_atom2[i][j];
buf[m][3] = improper_atom3[i][j];
buf[m][4] = improper_atom4[i][j];
m++;
}
} else {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_improper[i]; j++)
if (tag[i] == improper_atom2[i][j]) {
buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]);
buf[m][1] = improper_atom1[i][j];
buf[m][2] = improper_atom2[i][j];
buf[m][3] = improper_atom3[i][j];
buf[m][4] = improper_atom4[i][j];
m++;
}
}
}
/* ----------------------------------------------------------------------
write improper info to data file
------------------------------------------------------------------------- */
void AtomVec::write_improper(FILE *fp, int n, tagint **buf, int index)
{
for (int i = 0; i < n; i++) {
fprintf(fp,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT "\n",
index,buf[i][0],buf[i][1],buf[i][2],buf[i][3],buf[i][4]);
index++;
}
}

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