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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1651 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-03-20 14:53:21 +00:00
parent 848aece2b4
commit ebe2ee9bac
28 changed files with 833 additions and 99 deletions
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16
src/ASPHERE/fix_nve_asphere.cpp
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@ -34,7 +34,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
FixNVEASphere::FixNVEASphere(LAMMPS *lmp, int narg, char **arg) :
FixNVEAsphere::FixNVEAsphere(LAMMPS *lmp, int narg, char **arg) :
FixNVE(lmp, narg, arg)
{
if (!atom->quat_flag || !atom->angmom_flag || !atom->torque_flag ||
@ -47,14 +47,14 @@ FixNVEASphere::FixNVEASphere(LAMMPS *lmp, int narg, char **arg) :
/* ---------------------------------------------------------------------- */
FixNVEASphere::~FixNVEASphere()
FixNVEAsphere::~FixNVEAsphere()
{
memory->destroy_2d_double_array(inertia);
}
/* ---------------------------------------------------------------------- */
void FixNVEASphere::init()
void FixNVEAsphere::init()
{
FixNVE::init();
calculate_inertia();
@ -62,7 +62,7 @@ void FixNVEASphere::init()
/* ---------------------------------------------------------------------- */
void FixNVEASphere::initial_integrate(int vflag)
void FixNVEAsphere::initial_integrate(int vflag)
{
double dtfm;
@ -102,7 +102,7 @@ void FixNVEASphere::initial_integrate(int vflag)
/* ---------------------------------------------------------------------- */
void FixNVEASphere::final_integrate()
void FixNVEAsphere::final_integrate()
{
double dtfm;
@ -133,7 +133,7 @@ void FixNVEASphere::final_integrate()
Richardson iteration to update quaternion accurately
------------------------------------------------------------------------- */
void FixNVEASphere::richardson(double *q, double *m, double *moments)
void FixNVEAsphere::richardson(double *q, double *m, double *moments)
{
// compute omega at 1/2 step from m at 1/2 step and q at 0
@ -192,7 +192,7 @@ void FixNVEASphere::richardson(double *q, double *m, double *moments)
and divide by principal moments
------------------------------------------------------------------------- */
void FixNVEASphere::omega_from_mq(double *q, double *m, double *moments,
void FixNVEAsphere::omega_from_mq(double *q, double *m, double *moments,
double *w)
{
double rot[3][3];
@ -210,7 +210,7 @@ void FixNVEASphere::omega_from_mq(double *q, double *m, double *moments,
principal moments of inertia for ellipsoids
------------------------------------------------------------------------- */
void FixNVEASphere::calculate_inertia()
void FixNVEAsphere::calculate_inertia()
{
double *mass = atom->mass;
double **shape = atom->shape;