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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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5
src/USER-MISC/improper_ring.cpp
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@ -123,13 +123,10 @@ void ImproperRing::compute(int eflag, int vflag)
Although, they are irrelevant to the calculation of the potential, we keep
them for maximal compatibility. */
vb1x = x[i1][0] - x[i2][0]; vb1y = x[i1][1] - x[i2][1]; vb1z = x[i1][2] - x[i2][2];
domain->minimum_image(vb1x,vb1y,vb1z);
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);
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);
/* Pass the atom tags to form the necessary combinations. */
@ -148,7 +145,6 @@ void ImproperRing::compute(int eflag, int vflag)
bvec1x[icomb] = x[at2[icomb]][0] - x[at1[icomb]][0];
bvec1y[icomb] = x[at2[icomb]][1] - x[at1[icomb]][1];
bvec1z[icomb] = x[at2[icomb]][2] - x[at1[icomb]][2];
domain -> minimum_image(bvec1x[icomb], bvec1y[icomb], bvec1z[icomb]);
/* also calculate the norm of the vector: */
bvec1n[icomb] = sqrt( bvec1x[icomb]*bvec1x[icomb]
+ bvec1y[icomb]*bvec1y[icomb]
@ -157,7 +153,6 @@ void ImproperRing::compute(int eflag, int vflag)
bvec2x[icomb] = x[at3[icomb]][0] - x[at2[icomb]][0];
bvec2y[icomb] = x[at3[icomb]][1] - x[at2[icomb]][1];
bvec2z[icomb] = x[at3[icomb]][2] - x[at2[icomb]][2];
domain -> minimum_image(bvec2x[icomb], bvec2y[icomb], bvec2z[icomb]);
/* also calculate the norm of the vector: */
bvec2n[icomb] = sqrt( bvec2x[icomb]*bvec2x[icomb]
+ bvec2y[icomb]*bvec2y[icomb]