AvogadroLibs 1.98.1
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#include <gamessukout.h>
Public Member Functions | |
void | outputCoord () |
void | outputBasis () |
bool | labelIndex (std::string label) |
orbital | shellTypeFromString (std::string label) |
This class is used to hold the data parsed from the GAMESS-UK output before we create the Avogadro basis set object
bool labelIndex | ( | std::string | label | ) |
Return true if we have already processed an atom of this label type
orbital shellTypeFromString | ( | std::string | label | ) |
Return the enum from basis.h for the supplied label as a string basisset.h: enum orbital { S, SP, P, D, D5, F, F7, UU };