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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15558 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-09-07 15:49:34 +00:00
parent bf0c18a0f2
commit d3694613fd
2 changed files with 24 additions and 10 deletions
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src/group.cpp
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@ -1684,6 +1684,7 @@ void Group::omega(double *angmom, double inertia[3][3], double *w)
// non-singular I matrix
// use L = Iw, inverting I to solve for w
// this should give exact zeroing of omega by velocity command
if (determinant > EPSILON) {
@ -1715,7 +1716,7 @@ void Group::omega(double *angmom, double inertia[3][3], double *w)
inverse[2][2]*angmom[2];
// handle (nearly) singular I matrix
// due to 2-atom group or linear molecule
// typically due to 2-atom group or linear molecule
// use jacobi() and angmom_to_omega() to calculate valid omega
} else {