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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9346 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-01-31 16:31:03 +00:00
parent 21590469d0
commit 0c6b84987c
55 changed files with 498 additions and 170 deletions
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160
src/compute_property_atom.cpp
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@ -19,6 +19,7 @@
#include "atom_vec_ellipsoid.h"
#include "atom_vec_line.h"
#include "atom_vec_tri.h"
#include "atom_vec_body.h"
#include "update.h"
#include "domain.h"
#include "memory.h"
@ -191,26 +192,36 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_shapez;
} else if (strcmp(arg[iarg],"quatw") == 0) {
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
avec_body = (AtomVecBody *) atom->style_match("body");
if (!avec_ellipsoid && !avec_body)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_quatw;
} else if (strcmp(arg[iarg],"quati") == 0) {
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
avec_body = (AtomVecBody *) atom->style_match("body");
if (!avec_ellipsoid && !avec_body)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_quati;
} else if (strcmp(arg[iarg],"quatj") == 0) {
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
avec_body = (AtomVecBody *) atom->style_match("body");
if (!avec_ellipsoid && !avec_body)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_quatj;
} else if (strcmp(arg[iarg],"quatk") == 0) {
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
avec_body = (AtomVecBody *) atom->style_match("body");
if (!avec_ellipsoid && !avec_body)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_quatk;
} else if (strcmp(arg[iarg],"tqx") == 0) {
if (!atom->torque_flag)
error->all(FLERR,"Compute property/atom for "
@ -349,6 +360,7 @@ void ComputePropertyAtom::init()
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
avec_line = (AtomVecLine *) atom->style_match("line");
avec_tri = (AtomVecTri *) atom->style_match("tri");
avec_body = (AtomVecBody *) atom->style_match("body");
}
/* ---------------------------------------------------------------------- */
@ -1136,16 +1148,31 @@ void ComputePropertyAtom::pack_shapez(int n)
void ComputePropertyAtom::pack_quatw(int n)
{
AtomVecEllipsoid::Bonus *bonus = avec_ellipsoid->bonus;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (avec_ellipsoid) {
AtomVecEllipsoid::Bonus *bonus = avec_ellipsoid->bonus;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].quat[0];
else buf[n] = 0.0;
n += nvalues;
for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].quat[0];
else buf[n] = 0.0;
n += nvalues;
}
} else {
AtomVecBody::Bonus *bonus = avec_body->bonus;
int *body = atom->body;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && body[i] >= 0)
buf[n] = bonus[body[i]].quat[0];
else buf[n] = 0.0;
n += nvalues;
}
}
}
@ -1153,16 +1180,31 @@ void ComputePropertyAtom::pack_quatw(int n)
void ComputePropertyAtom::pack_quati(int n)
{
AtomVecEllipsoid::Bonus *bonus = avec_ellipsoid->bonus;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (avec_ellipsoid) {
AtomVecEllipsoid::Bonus *bonus = avec_ellipsoid->bonus;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].quat[1];
else buf[n] = 0.0;
n += nvalues;
for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].quat[1];
else buf[n] = 0.0;
n += nvalues;
}
} else {
AtomVecBody::Bonus *bonus = avec_body->bonus;
int *body = atom->body;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && body[i] >= 0)
buf[n] = bonus[body[i]].quat[1];
else buf[n] = 0.0;
n += nvalues;
}
}
}
@ -1170,16 +1212,31 @@ void ComputePropertyAtom::pack_quati(int n)
void ComputePropertyAtom::pack_quatj(int n)
{
AtomVecEllipsoid::Bonus *bonus = avec_ellipsoid->bonus;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (avec_ellipsoid) {
AtomVecEllipsoid::Bonus *bonus = avec_ellipsoid->bonus;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].quat[2];
else buf[n] = 0.0;
n += nvalues;
for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].quat[2];
else buf[n] = 0.0;
n += nvalues;
}
} else {
AtomVecBody::Bonus *bonus = avec_body->bonus;
int *body = atom->body;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && body[i] >= 0)
buf[n] = bonus[body[i]].quat[2];
else buf[n] = 0.0;
n += nvalues;
}
}
}
@ -1187,16 +1244,31 @@ void ComputePropertyAtom::pack_quatj(int n)
void ComputePropertyAtom::pack_quatk(int n)
{
AtomVecEllipsoid::Bonus *bonus = avec_ellipsoid->bonus;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (avec_ellipsoid) {
AtomVecEllipsoid::Bonus *bonus = avec_ellipsoid->bonus;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].quat[3];
else buf[n] = 0.0;
n += nvalues;
for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].quat[3];
else buf[n] = 0.0;
n += nvalues;
}
} else {
AtomVecBody::Bonus *bonus = avec_body->bonus;
int *body = atom->body;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && body[i] >= 0)
buf[n] = bonus[body[i]].quat[3];
else buf[n] = 0.0;
n += nvalues;
}
}
}