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class ResidueChecker
: ResidueProcessor
{
%TypeHeaderCode
#include <BALL/STRUCTURE/residueChecker.h>
%End
public:
enum TestType
{
MISSING_ATOMS = 0,
EXTRA_ATOMS,
ELEMENTS,
SUSPECT_BOND_LENGTHS,
NON_INTEGRAL_NET_CHARGE,
LARGE_CHARGES,
LARGE_NET_CHARGE,
NAN_POSITIONS,
OVERLAPPING_ATOMS,
DUPLICATE_ATOM_NAMES,
UNKNOWN_RESIDUES,
NUMBER_OF_TESTS
};
ResidueChecker();
ResidueChecker(FragmentDB&);
ResidueChecker(const ResidueChecker&);
~ResidueChecker();
void enable(TestType) throw();
void disable(TestType) throw();
bool isEnabled(TestType) throw();
bool getStatus() const;
Processor::Result operator () (Residue&);
%MethodCode
sipRes = sipCpp->operator () (*a0);
%End
bool start();
bool finish();
};
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