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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@987 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-10-09 17:20:33 +00:00
parent 88d8a739fa
commit 1dec0d587b
27 changed files with 360 additions and 175 deletions
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32
src/fix_orient_fcc.cpp
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@ -46,6 +46,9 @@ FixOrientFCC::FixOrientFCC(LAMMPS *lmp, int narg, char **arg) :
if (narg != 11) error->all("Illegal fix orient/fcc command");
scalar_flag = 1;
scalar_vector_freq = 1;
nstats = atoi(arg[3]);
direction_of_motion = atoi(arg[4]);
a = atof(arg[5]);
@ -194,7 +197,6 @@ void FixOrientFCC::init_list(int id, NeighList *ptr)
void FixOrientFCC::setup()
{
eflag_enable = 1;
if (strcmp(update->integrate_style,"verlet") == 0)
post_force(1);
else {
@ -202,7 +204,6 @@ void FixOrientFCC::setup()
post_force_respa(1,nlevels_respa-1,0);
((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
}
eflag_enable = 0;
}
/* ---------------------------------------------------------------------- */
@ -211,16 +212,12 @@ void FixOrientFCC::post_force(int vflag)
{
int i,j,k,ii,jj,inum,jnum,m,n,nn,nsort,id_self;
int *ilist,*jlist,*numneigh,**firstneigh;
double edelta,added_energy,omega;
double edelta,omega;
double dx,dy,dz,rsq,xismooth,xi_sq,duxi,duxi_other;
double dxi[3];
double *dxiptr;
bool found_myself;
bool eflag = false;
if (eflag_enable) eflag = true;
else if (output->next_thermo == update->ntimestep) eflag = true;
// set local ptrs
double **x = atom->x;
@ -246,7 +243,7 @@ void FixOrientFCC::post_force(int vflag)
// loop over owned atoms and build Nbr data structure of neighbors
// use full neighbor list
if (eflag) added_energy = 0.0;
added_energy = 0.0;
int count = 0;
int mincount = BIG;
int maxcount = 0;
@ -319,16 +316,16 @@ void FixOrientFCC::post_force(int vflag)
if (xi_total < xi0) {
nbr[i].duxi = 0.0;
if (eflag) edelta = 0.0;
edelta = 0.0;
} else if (xi_total > xi1) {
nbr[i].duxi = 0.0;
if (eflag) edelta = Vxi;
edelta = Vxi;
} else {
omega = (0.5*PI)*(xi_total-xi0) / (xi1-xi0);
nbr[i].duxi = PI*Vxi*sin(2.0*omega) / (2.0*(xi1-xi0));
if (eflag) edelta = Vxi*(1 - cos(2.0*omega)) / 2.0;
edelta = Vxi*(1 - cos(2.0*omega)) / 2.0;
}
if (eflag) added_energy += edelta;
added_energy += edelta;
}
if (maxcount) delete [] sort;
@ -391,11 +388,6 @@ void FixOrientFCC::post_force(int vflag)
}
}
// sum energy across procs
if (eflag)
MPI_Allreduce(&added_energy,&total_added_e,1,MPI_DOUBLE,MPI_SUM,world);
// print statistics every nstats timesteps
if (nstats && update->ntimestep % nstats == 0) {
@ -433,10 +425,10 @@ void FixOrientFCC::post_force_respa(int vflag, int ilevel, int iloop)
/* ---------------------------------------------------------------------- */
double FixOrientFCC::thermo(int n)
double FixOrientFCC::compute_scalar()
{
if (n == 0) return total_added_e;
else return 0.0;
MPI_Allreduce(&added_energy,&total_added_e,1,MPI_DOUBLE,MPI_SUM,world);
return total_added_e;
}
/* ---------------------------------------------------------------------- */