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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5344 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-12-01 00:03:15 +00:00
parent 5d66783527
commit 4379417aba
5 changed files with 2 additions and 161 deletions
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9
src/atom.cpp
View File

@ -76,8 +76,6 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
spin = NULL;
eradius = ervel = erforce = NULL;
length = theta = NULL;
maxspecial = 1;
nspecial = NULL;
special = NULL;
@ -104,7 +102,6 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
quat_flag = omega_flag = angmom_flag = torque_flag = 0;
radius_flag = density_flag = rmass_flag = vfrac_flag = 0;
spin_flag = eradius_flag = ervel_flag = erforce_flag = 0;
line_flag = 0;
// ntype-length arrays
@ -188,9 +185,6 @@ Atom::~Atom()
memory->sfree(ervel);
memory->sfree(erforce);
memory->sfree(length);
memory->sfree(theta);
memory->sfree(molecule);
memory->destroy_2d_int_array(nspecial);
@ -268,8 +262,7 @@ void Atom::create_avec(const char *style, int narg, char **arg)
quat_flag = omega_flag = angmom_flag = torque_flag = 0;
radius_flag = density_flag = rmass_flag = vfrac_flag = 0;
spin_flag = eradius_flag = ervel_flag = erforce_flag = 0;
line_flag = 0;
avec = new_avec(style,narg,arg);
int n = strlen(style) + 1;
atom_style = new char[n];

3
src/atom.h
View File

@ -55,8 +55,6 @@ class Atom : protected Pointers {
int *spin;
double *eradius,*ervel,*erforce;
double *length,*theta;
int **nspecial; // 0,1,2 = cummulative # of 1-2,1-3,1-4 neighs
int **special; // IDs of 1-2,1-3,1-4 neighs of each atom
int maxspecial; // special[nlocal][maxspecial]
@ -86,7 +84,6 @@ class Atom : protected Pointers {
int quat_flag,omega_flag,angmom_flag,torque_flag;
int radius_flag,density_flag,rmass_flag,vfrac_flag;
int spin_flag,eradius_flag,ervel_flag,erforce_flag;
int line_flag;
// extra peratom info in restart file destined for fix & diag

14
src/compute_erotate_sphere.cpp
View File

@ -23,8 +23,7 @@
using namespace LAMMPS_NS;
//#define INERTIA 0.4 // moment of inertia for sphere
#define INERTIA (1.0/12.0) // moment of inertia for sphere
#define INERTIA 0.4 // moment of inertia for sphere
/* ---------------------------------------------------------------------- */
@ -38,13 +37,11 @@ ComputeERotateSphere::ComputeERotateSphere(LAMMPS *lmp, int narg, char **arg) :
// error checks
/*
if (!atom->omega_flag)
error->all("Compute erotate/sphere requires atom attribute omega");
if (!atom->radius_flag && !atom->avec->shape_type)
error->all("Compute erotate/sphere requires atom attribute "
"radius or shape");
*/
}
/* ---------------------------------------------------------------------- */
@ -56,7 +53,6 @@ void ComputeERotateSphere::init()
// if shape used, check that all particles are spherical
// point particles are allowed
/*
if (atom->radius == NULL) {
double **shape = atom->shape;
int *type = atom->type;
@ -72,7 +68,6 @@ void ComputeERotateSphere::init()
"spherical particle shapes");
}
}
*/
pfactor = 0.5 * force->mvv2e * INERTIA;
}
@ -117,13 +112,6 @@ double ComputeERotateSphere::compute_scalar()
} else {
if (rmass) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
erotate += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
omega[i][2]*omega[i][2]) *
atom->length[i]*atom->length[i]*rmass[i];
}
} else if (rmass) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
itype = type[i];

131
src/compute_property_atom.cpp
View File

@ -11,7 +11,6 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "math.h"
#include "string.h"
#include "compute_property_atom.h"
#include "atom.h"
@ -219,37 +218,6 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_erforce;
} else if (strcmp(arg[iarg],"end1x") == 0) {
if (!atom->line_flag)
error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_end1x;
} else if (strcmp(arg[iarg],"end1y") == 0) {
if (!atom->line_flag)
error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_end1y;
} else if (strcmp(arg[iarg],"end1z") == 0) {
if (!atom->line_flag)
error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_end1z;
} else if (strcmp(arg[iarg],"end2x") == 0) {
if (!atom->line_flag)
error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_end2x;
} else if (strcmp(arg[iarg],"end2y") == 0) {
if (!atom->line_flag)
error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_end2y;
} else if (strcmp(arg[iarg],"end2z") == 0) {
if (!atom->line_flag)
error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_end2z;
} else error->all("Invalid keyword in compute property/atom command");
}
@ -1132,102 +1100,3 @@ void ComputePropertyAtom::pack_erforce(int n)
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_end1x(int n)
{
double **x = atom->x;
double *length = atom->length;
double *theta = atom->theta;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = x[i][0] - 0.5*length[i]*cos(theta[i]);
else buf[n] = 0.0;
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_end1y(int n)
{
double **x = atom->x;
double *length = atom->length;
double *theta = atom->theta;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = x[i][1] - 0.5*length[i]*sin(theta[i]);
else buf[n] = 0.0;
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_end1z(int n)
{
double **x = atom->x;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = x[i][2];
else buf[n] = 0.0;
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_end2x(int n)
{
double **x = atom->x;
double *length = atom->length;
double *theta = atom->theta;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = x[i][0] + 0.5*length[i]*cos(theta[i]);
else buf[n] = 0.0;
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_end2y(int n)
{
double **x = atom->x;
double *length = atom->length;
double *theta = atom->theta;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = x[i][1] + 0.5*length[i]*sin(theta[i]);
else buf[n] = 0.0;
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_end2z(int n)
{
double **x = atom->x;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = x[i][2];
else buf[n] = 0.0;
n += nvalues;
}
}

6
src/compute_property_atom.h
View File

@ -94,12 +94,6 @@ class ComputePropertyAtom : public Compute {
void pack_eradius(int);
void pack_ervel(int);
void pack_erforce(int);
void pack_end1x(int);
void pack_end1y(int);
void pack_end1z(int);
void pack_end2x(int);
void pack_end2y(int);
void pack_end2z(int);
};
}