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class NumericalSAS
{
%TypeHeaderCode
#include <vector>
#include <BALL/STRUCTURE/numericalSAS.h>
using std::vector;
%End
public:
struct Option
{
static const String COMPUTE_AREA;
static const String COMPUTE_VOLUME;
static const String COMPUTE_SURFACE;
static const String COMPUTE_SURFACE_PER_ATOM;
static const String COMPUTE_SURFACE_MAP;
static const String NUMBER_OF_POINTS;
static const String PROBE_RADIUS;
};
struct Default
{
static const bool COMPUTE_AREA;
static const bool COMPUTE_VOLUME;
static const bool COMPUTE_SURFACE;
static const bool COMPUTE_SURFACE_PER_ATOM;
static const bool COMPUTE_SURFACE_MAP;
static const Size NUMBER_OF_POINTS;
static const float PROBE_RADIUS;
};
NumericalSAS();
NumericalSAS(const Options& /In/);
~NumericalSAS();
void operator() (const AtomContainer& /In/);
float getTotalArea() const;
PyAtomDict& getAtomAreas();
float getTotalVolume() const;
PyAtomDict& getAtomVolumes();
Surface& getSurface();
void setOptions(Options& /In/);
%MethodCode
sipCpp->options = (*(Options*)(a0));
%End
Options options;
};
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