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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5413 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-12-20 15:32:55 +00:00
parent a2954fdf9a
commit 676e239301
1 changed files with 366 additions and 366 deletions
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10
src/dump_dcd.cpp
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@ -135,10 +135,10 @@ void DumpDCD::write_header(int n)
// dim[] = size and angle cosines of orthogonal or triclinic box // dim[] = size and angle cosines of orthogonal or triclinic box
// dim[0] = a = length of unit cell vector along x-axis // 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[2] = b = length of unit cell vector in xy-plane
// dim[3] = beta = cosine of angle between a and c // 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 // dim[5] = c = length of final unit cell vector
// 48 = 6 doubles // 48 = 6 doubles
@ -151,9 +151,9 @@ void DumpDCD::write_header(int n)
dim[0] = alen; dim[0] = alen;
dim[2] = blen; dim[2] = blen;
dim[5] = clen; dim[5] = clen;
dim[1] = (h[5]*h[4] + h[1]*h[3]) / blen/clen; dim[4] = (h[5]*h[4] + h[1]*h[3]) / blen/clen; // alpha
dim[3] = (h[0]*h[4]) / alen/clen; dim[3] = (h[0]*h[4]) / alen/clen; // beta
dim[4] = (h[0]*h[5]) / alen/blen; dim[1] = (h[0]*h[5]) / alen/blen; // gamma
} else { } else {
dim[0] = domain->xprd; dim[0] = domain->xprd;
dim[2] = domain->yprd; dim[2] = domain->yprd;