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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5947 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-04-15 22:25:19 +00:00
parent 74c219743e
commit 8ff0659bae
62 changed files with 1016 additions and 822 deletions
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32
src/ASPHERE/fix_nve_asphere.cpp
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@ -21,7 +21,7 @@
#include "fix_nve_asphere.h"
#include "math_extra.h"
#include "atom.h"
#include "atom_vec.h"
#include "atom_vec_ellipsoid.h"
#include "force.h"
#include "update.h"
#include "memory.h"
@ -34,10 +34,9 @@ using namespace LAMMPS_NS;
FixNVEAsphere::FixNVEAsphere(LAMMPS *lmp, int narg, char **arg) :
FixNVE(lmp, narg, arg)
{
// error checks
if (!atom->ellipsoid_flag)
error->all("Fix nve/asphere requires atom style ellipsoid");
avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec)
error->all("Compute nve/asphere requires atom style ellipsoid");
}
/* ---------------------------------------------------------------------- */
@ -47,13 +46,13 @@ void FixNVEAsphere::init()
// check that all particles are finite-size
// no point particles allowed, spherical is OK
double **shape = atom->shape;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
if (shape[i][0] == 0.0)
if (ellipsoid[i] < 0)
error->one("Fix nve/asphere requires extended particles");
FixNVE::init();
@ -65,14 +64,15 @@ void FixNVEAsphere::initial_integrate(int vflag)
{
double dtfm;
double inertia[3];
double *shape,*quat;
AtomVecEllipsoid::Bonus *bonus = avec->bonus;
int *ellipsoid = atom->ellipsoid;
double **x = atom->x;
double **v = atom->v;
double **f = atom->f;
double **quat = atom->quat;
double **angmom = atom->angmom;
double **torque = atom->torque;
double **shape = atom->shape;
double *rmass = atom->rmass;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -102,14 +102,14 @@ void FixNVEAsphere::initial_integrate(int vflag)
// principal moments of inertia
inertia[0] = rmass[i] *
(shape[i][1]*shape[i][1]+shape[i][2]*shape[i][2]) / 5.0;
inertia[1] = rmass[i] *
(shape[i][0]*shape[i][0]+shape[i][2]*shape[i][2]) / 5.0;
inertia[2] = rmass[i] *
(shape[i][0]*shape[i][0]+shape[i][1]*shape[i][1]) / 5.0;
shape = bonus[ellipsoid[i]].shape;
quat = bonus[ellipsoid[i]].quat;
richardson(quat[i],angmom[i],inertia);
inertia[0] = rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]) / 5.0;
inertia[1] = rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]) / 5.0;
inertia[2] = rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]) / 5.0;
richardson(quat,angmom[i],inertia);
}
}