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28 #ifndef MOLECULE_HEADER
29 #define MOLECULE_HEADER
52 v[0] = x;
v[1] = y;
v[2] = z;
59 d =
v[0]-b[0]; r = d*d;
60 d =
v[1]-b[1]; r += d*d;
61 d =
v[2]-b[2]; r += d*d;
66 {
return std::sqrt(
dist2(b.
v)); }
68 {
return std::sqrt(
dist2(b)); }
108 char **basissetFile);