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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13332 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-03-30 23:17:06 +00:00
parent 8d078d0602
commit bd37304ade
27 changed files with 135 additions and 39 deletions
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src/molecule.h
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@ -90,7 +90,8 @@ class Molecule : protected Pointers {
double ex[3],ey[3],ez[3]; // principal axes of molecule in space coords
double quat[4]; // quaternion for orientation of molecule
double molradius; // radius of molecule from COM,
double maxradius; // max radius of any atom in molecule
double molradius; // radius of molecule from geometric center
// including finite-size particle radii
int comatom; // index (1-Natom) of atom closest to COM
double maxextent; // furthest any atom in molecule is from comatom