ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Updated compute hexorder/atom, added compute orientorder/atom

Browse Source 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14253 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2015-11-16 22:37:40 +00:00
parent 9dc8102ac4
commit c28bd3c3ff
2 changed files with 13 additions and 14 deletions
Download Patch File Download Diff File Expand all files Collapse all files

3
src/compute_hexorder_atom.cpp
View File

@ -140,7 +140,7 @@ void ComputeHexOrderAtom::init_list(int id, NeighList *ptr)
void ComputeHexOrderAtom::compute_peratom()
{
int i,j,m,ii,jj,inum,jnum;
int i,j,ii,jj,inum,jnum;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *ilist,*jlist,*numneigh,**firstneigh;
@ -264,7 +264,6 @@ inline void ComputeHexOrderAtom::calc_qn_trig(double delx, double dely, double &
if(dely > 0.0) ntheta = nnn * MY_PI / 2.0;
else ntheta = nnn * 3.0 * MY_PI / 2.0;
} else ntheta = nnn * atan(dely / delx);
ntheta = nnn * atan(dely / delx);
u = cos(ntheta);
v = sin(ntheta);
}