Classes | |
class | phoenix::MOL |
MOL Class Class MOL can be used to copy molecules. More... | |
Functions | |
ChainKey | phoenix::cCreate (string n) |
Create a new chain. | |
void | phoenix::cDelete (ChainKey c) |
Delete a chain. | |
void | phoenix::clDelete (const ChainList &cl) |
Delete several chains. | |
ResidueKey | phoenix::rCreate (ChainKey p, RT rt) |
Create a new residue. | |
void | phoenix::rDelete (ResidueKey r) |
Delete a residue. | |
void | phoenix::rlDelete (const ResidueList &rl) |
Delete several residues. | |
AtomKey | phoenix::aCreate (ResidueKey p, ELE e, Vec3_t c, GEO g) |
Create a new atom. | |
void | phoenix::aDelete (AtomKey a) |
Delete an atom. | |
void | phoenix::alDelete (const AtomList &al) |
Delete several atoms. | |
BondKey | phoenix::bCreate (AtomKey a1, AtomKey a2, BT bt) |
Create a new bond. | |
void | phoenix::bDelete (BondKey b) |
Delete a bond. | |
void | phoenix::blDelete (const BondList &bl) |
Delete several bonds. |
ChainKey phoenix::cCreate | ( | string | n | ) |
Create a new chain.
Create a new chain with name n and return the new ChainKey.
void phoenix::cDelete | ( | ChainKey | c | ) |
Delete a chain.
Delete chain c and all of its children.
void phoenix::clDelete | ( | const ChainList & | cl | ) |
Delete several chains.
Delete all chains in ChainList c and all of its children.
ResidueKey phoenix::rCreate | ( | ChainKey | p, | |
RT | rt | |||
) |
Create a new residue.
Create a new residue of type rt at the end of chain p and return the new ResidueKey.
void phoenix::rDelete | ( | ResidueKey | r | ) |
Delete a residue.
Delete residue r and all of its children.
void phoenix::rlDelete | ( | const ResidueList & | rl | ) |
Delete several residues.
Delete all residues in ResidueList rl and all of its children.
AtomKey phoenix::aCreate | ( | ResidueKey | p, | |
ELE | e, | |||
Vec3_t | c, | |||
GEO | g | |||
) |
Create a new atom.
Create a new atom with element e, coordinates c and geometrie g at the end of residue p and return the new AtomKey.
void phoenix::aDelete | ( | AtomKey | a | ) |
Delete an atom.
Delete atom a and all of its bonds.
void phoenix::alDelete | ( | const AtomList & | al | ) |
Delete several atoms.
Delete all atoms in AtomList al and all of its bonds.
BondKey phoenix::bCreate | ( | AtomKey | a1, | |
AtomKey | a2, | |||
BT | bt | |||
) |
Create a new bond.
Create a new bond with bond type bt from atom a1 to atom a2 and return the new BondKey. If a bond between this atoms already exists it will be overwriten.
void phoenix::bDelete | ( | BondKey | b | ) |
Delete a bond.
Delete bond b.
void phoenix::blDelete | ( | const BondList & | bl | ) |
Delete several bonds.
Delete all bonds in BondList bl.