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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8391 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-25 16:42:20 +00:00
parent bee842bed7
commit e8ff810ee7
78 changed files with 396 additions and 474 deletions
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3
src/USER-MISC/improper_cossq.cpp
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@ -86,7 +86,6 @@ void ImproperCossq::compute(int eflag, int vflag)
vb1x = x[i2][0] - x[i1][0];
vb1y = x[i2][1] - x[i1][1];
vb1z = x[i2][2] - x[i1][2];
domain->minimum_image(vb1x,vb1y,vb1z);
rjisq = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z ;
rji = sqrt(rjisq);
@ -94,13 +93,11 @@ void ImproperCossq::compute(int eflag, int vflag)
vb2x = x[i3][0] - x[i2][0];
vb2y = x[i3][1] - x[i2][1];
vb2z = x[i3][2] - x[i2][2];
domain->minimum_image(vb2x,vb2y,vb2z);
/* separation vector between i3 and i4, (i4-i3) */
vb3x = x[i4][0] - x[i3][0];
vb3y = x[i4][1] - x[i3][1];
vb3z = x[i4][2] - x[i3][2];
domain->minimum_image(vb3x,vb3y,vb3z);
rlksq = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z ;
rlk = sqrt(rlksq);