OEColorForceField

class OEColorForceField

Defines chemical feature types and their interaction rules for color overlap calculations.

Constructors

OEColorForceField()
OEColorForceField(const OEColorForceField& rhs)
OEColorForceField(const OEColorForceFieldImpl* impl)

Default and copy constructors.

operator=

OEColorForceField &operator=(const OEColorForceField &rhs)

Assignment operator.

AddColorer

bool AddColorer(unsigned int type, const char* smarts)
bool AddColorer(unsigned int type, const std::string& smarts)

AddInteraction

bool AddInteraction(unsigned int type1, unsigned int type2,
                    const std::string& interaction_type,
                    float weight, float range)

AddType

unsigned int AddType(const char* name)
unsigned int AddType(const std::string& name)

Clear

void Clear()

ClearInteractions

void ClearInteractions()

GetTitle

const char* GetTitle() const

GetType

unsigned int GetType(std::string k) const

GetTypeName

std::string GetTypeName(unsigned int type) const

GetTypes

OESystem::OEIterBase<unsigned int>* GetTypes() const

Init

bool Init(unsigned int cffType)
bool Init(OEPlatform::oeistream& is, bool verbose = false)
bool Init(const std::string& filename, bool verbose = false)

Ready

bool Ready() const

SetTitle

bool SetTitle(const char* title)

Write

bool Write(OEPlatform::oeostream& os)