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6 #ifndef BALL_DOCKING_COMMON_STRUCTUREPREPARER_H
7 #define BALL_DOCKING_COMMON_STRUCTUREPREPARER_H
9 #ifndef BALL_KERNEL_ATOMCONTAINER_H
13 #ifndef BALL_STRUCTURE_ADDHYDROGENSPROCESSOR_H
63 bool setIonStandardCharge(
Atom* atom);
69 bool ignore_unassigned_;
74 std::set<String> simple_atom_types_;
78 #endif // BALL_DOCKING_COMMON_STRUCTUREPREPARER_H
void assignMMFF94AtomTypes(AtomContainer *at)
void setScoringType(String type)
const std::set< String > * getSimpleAtomTypes()
void saturate(AtomContainer *at)
void assignAtomTypes(AtomContainer *at, String iniFile, String AtomType_file="")
void assignCharges(AtomContainer *at, int overwrite_mode)
void buildBonds(AtomContainer *at)
bool assignProteinCharges(AtomContainer *at, String parameterFile, int overwrite_mode)
void assignPLPAtomTypes(AtomContainer *at)
StructurePreparer(String type="", bool ignore=0)
void prepare(AtomContainer *at, String parameterFile, String AtomType_file="")
void selectHeavyAtoms(AtomContainer *at)
void setSimpleAtomTypes(std::set< String > &new_types)
void assignSimpleAtomTypes(AtomContainer *at, String iniFile)