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class MolecularStructure
: ModularWidget
{
%TypeHeaderCode
#include <BALL/VIEW/WIDGETS/molecularStructure.h>
%End
public:
static Size countInstances();
static MolecularStructure* getInstance(Position);
AmberFF& getAmberFF() throw();
CharmmFF& getCharmmFF() throw();
ForceField& getForceField() throw();
bool checkResidue();
void centerCamera(Composite*);
void addHydrogens();
void MDSimulation(bool);
void buildBonds();
void buildPeptide();
void calculateForceFieldEnergy();
void calculateHBonds();
void calculateRMSD();
void calculateSecondaryStructure();
void checkMenu(MainControl&) throw();
void chooseAmberFF();
void chooseCharmmFF();
void createGridFromDistance();
void mapProteins();
void runMinimization(bool);
void setupForceField();
void showAmberForceFieldOptions();
void showCharmmForceFieldOptions();
void calculateFDPB(bool = true);
~MolecularStructure() throw();
private:
MolecularStructure(const MolecularStructure&);
};
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