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bool OEGetCrystalSymmetry( const OEChem::OEMolBase &mol,
float &a, float &b, float &c,
float &alpha, float &beta, float &gamma,
unsigned int &sgnumber );
This function retrieves the crystal symmetry information from the
molecule. The standard cell lengths a,b and c are returned
along with the cell angles alpha, beta and gamma and spacegroup
number sgnumber from the International Crystallographic Tables.
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