Commit 676e2393 authored by sjplimp's avatar sjplimp
Browse files

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5413 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent a2954fdf
Loading
Loading
Loading
Loading
+366 −366
Original line number Diff line number Diff line
@@ -135,10 +135,10 @@ void DumpDCD::write_header(int n)

  // dim[] = size and angle cosines of orthogonal or triclinic box
  // dim[0] = a = length of unit cell vector along x-axis
  // dim[1] = alpha = cosine of angle between b and c
  // dim[1] = gamma = cosine of angle between a and b
  // dim[2] = b = length of unit cell vector in xy-plane
  // dim[3] = beta = cosine of angle between a and c
  // dim[4] = gamma = cosine of angle between a and b
  // dim[4] = alpha = cosine of angle between b and c
  // dim[5] = c = length of final unit cell vector
  // 48 = 6 doubles

@@ -151,9 +151,9 @@ void DumpDCD::write_header(int n)
    dim[0] = alen;
    dim[2] = blen;
    dim[5] = clen;
    dim[1] = (h[5]*h[4] + h[1]*h[3]) / blen/clen;
    dim[3] = (h[0]*h[4]) / alen/clen;
    dim[4] = (h[0]*h[5]) / alen/blen;
    dim[4] = (h[5]*h[4] + h[1]*h[3]) / blen/clen; // alpha
    dim[3] = (h[0]*h[4]) / alen/clen;             // beta
    dim[1] = (h[0]*h[5]) / alen/blen;             // gamma
  } else {
    dim[0] = domain->xprd;
    dim[2] = domain->yprd;