Re: [Open Babel] how to add matrix3x3 data to OBAtom

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Re: [Open Babel] how to add matrix3x3 data to OBAtom

It doesn't work like that. Just use a map from OBAtom* to your matrix like you would for any associations. Note that objects allocated on the stack will disappear when you leave the enclosing scope so you might want to use "new". On 15 Mar 2017 9:33 p.m., "ivan.petit" wrote: Hi obabel users, I

[Open Babel] how to add matrix3x3 data to OBAtom

Hi obabel users, I would like to store a 3x3 matrix data to OBAtom. Could you tell me the right way to do that? I tried a procedure like that OBAtom Atm; vector3 vec1(1,2,3), vec2(4,5,6), vec3(7,8,9); OBMatrixData Mat; Mat.SetData(matrix3x3(vec1, vec2, vec3));