molecule

type AtomBuilder ¶

type AtomBuilder struct {
	// contains filtered or unexported fields
}

AtomBuilder builds an atom, in typical builder fashion, one property at a time.

This type is public. This is the only way to create a new atom from outside this package. The created and constructed atom can NOT be extracted or used directly. The only way to make use of it is to send it to a molecule for inclusion in it.

An instance of builder can create and build any number of atoms.

func (ab *AtomBuilder) Charge(ch int) *AtomBuilder

func (ab *AtomBuilder) Coordinates(x, y, z float32) *AtomBuilder

func (ab *AtomBuilder) New(sym string, iId int) (*AtomBuilder, error)

func (ab *AtomBuilder) Valence(v int) *AtomBuilder

type Attribute ¶

type Attribute struct {
	Name  string
	Value string
}

Attribute represents a (key, value) pair that annotates this molecule.

A given molecule can have zero or more such attributes.

type BondBuilder ¶

type BondBuilder struct {
	// contains filtered or unexported fields
}

BondBuilder builds a bond, in typical builder fashion, one property at a time.

This type is public. This is the only way to create a new bond from outside this package. The created and constructed bond can NOT be extracted or used directly. The only way to make use of it is to send it to a molecule for inclusion in it.

An instance of builder can create and build any number of bonds.

func (bb *BondBuilder) Atoms(aiid1, aiid2 int) (*BondBuilder, error)

func (bb *BondBuilder) BondStereo(bStereo cmn.BondStereo) *BondBuilder

func (bb *BondBuilder) BondType(bType cmn.BondType) (*BondBuilder, error)

func (bb *BondBuilder) New(id int) (*BondBuilder, error)

type InMessage ¶

type InMessage struct {
	Request    RequestType
	Cookie     uint64
	OutChannel chan OutMessage
	Payload    interface{}
}

InMessage is a message sent to a molecule by an external agent.

An in-message comprises a request, an optional cookie value and a dynamic payload. The meaning of the cookie depends on the request, but usually represents a request ID. Similarly, the actual contents of the payload depend on the request.

Each request also includes the channel over which the result message has to be transmitted. This enables the molecules to operate in a stateless manner, as far as the communication is concerned.

Thus, it is highly imperative that other agents that correspond with a molecule be aware of what requests molecules understand, and what payloads are to be delivered as part of the message.

type Molecule ¶

type Molecule struct {
	// contains filtered or unexported fields
}

Molecule represents a chemical molecule.

It holds information concerning its atom, bonds, rings, etc. Note that a molecule is expected to be a single connected component.

func New() *Molecule

func (m *Molecule) Id() uint32

func (m *Molecule) InChannel() chan InMessage

func (m *Molecule) NewAtomBuilder() *AtomBuilder

func (m *Molecule) NewBondBuilder() *BondBuilder

type OutMessage ¶

type OutMessage struct {
	Status  StatusType
	Cookie  uint64
	Payload interface{}
}

OutMessage is a message sent by a molecule in response to an in-message.

An out-message comprises a status (result code), an optional cookie value and a dynamic payload. The meaning of the cookie depends on the request, but usually is the same as the corresponding request ID. Similarly, the actual contents of the payload depend on the request.

Thus, it is highly imperative that other agents that correspond with a molecule be aware of what responses molecules send, and what payloads are delivered as part of the message.

type RequestType ¶

type RequestType uint8

RequestType enumerates the requests understood by a molecule.

const (
	ReqExit RequestType = iota
	ReqAddAtom
	ReqAddBond
	ReqSetAtomAttribute
	ReqAddTag
)

type StatusType ¶

type StatusType uint16

StatusType enumerates the response statuses sent by a molecule.

const (
	StSuccess StatusType = iota
	StNotFound
	StAlreadyExists
	StIncorrectParameter
)