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BALL::StructurePreparer Member List

This is the complete list of members for BALL::StructurePreparer, including all inherited members.

assignAtomTypes(AtomContainer *at, String iniFile, String AtomType_file="") | BALL::StructurePreparer |
assignCharges(AtomContainer *at, int overwrite_mode) | BALL::StructurePreparer |
assignMMFF94AtomTypes(AtomContainer *at) | BALL::StructurePreparer |
assignPLPAtomTypes(AtomContainer *at) | BALL::StructurePreparer |
assignProteinCharges(AtomContainer *at, String parameterFile, int overwrite_mode) | BALL::StructurePreparer |
assignSimpleAtomTypes(AtomContainer *at, String iniFile) | BALL::StructurePreparer |
buildBonds(AtomContainer *at) | BALL::StructurePreparer |
getSimpleAtomTypes() | BALL::StructurePreparer |
prepare(AtomContainer *at, String parameterFile, String AtomType_file="") | BALL::StructurePreparer |
saturate(AtomContainer *at) | BALL::StructurePreparer |
selectHeavyAtoms(AtomContainer *at) | BALL::StructurePreparer |
setScoringType(String type) | BALL::StructurePreparer |
setSimpleAtomTypes(std::set< String > &new_types) | BALL::StructurePreparer |
StructurePreparer(String type="", bool ignore=0) | BALL::StructurePreparer |