FOX/ObjCryst++
1.10.X (development)
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Groups of atoms that can be moved using molecular dynamics principles, taking a list of restraints as ptential. More...
Public Member Functions | |
MDAtomGroup () | |
Default constructor. | |
MDAtomGroup (std::set< MolAtom * > &vat, std::set< MolBond * > &vb, std::set< MolBondAngle * > &va, std::set< MolDihedralAngle * > &vd) | |
Constructor. More... | |
void | Print (ostream &os, bool full=true) const |
Print one-line list of atoms moved. | |
Public Attributes | |
std::set< MolAtom * > | mvpAtom |
std::vector< MolBond * > | mvpBond |
std::vector< MolBondAngle * > | mvpBondAngle |
std::vector< MolDihedralAngle * > | mvpDihedralAngle |
Groups of atoms that can be moved using molecular dynamics principles, taking a list of restraints as ptential.
This is used to move group of atoms for which no adequate stretch mode can be used, such as inside flexible rings.
Definition at line 685 of file Molecule.h.
ObjCryst::MDAtomGroup::MDAtomGroup | ( | std::set< MolAtom * > & | vat, |
std::set< MolBond * > & | vb, | ||
std::set< MolBondAngle * > & | va, | ||
std::set< MolDihedralAngle * > & | vd | ||
) |
Constructor.
vat | list of atoms inside the group |
vb,va,vd | list of bond, bond angle and dihedral angle restraints |
Definition at line 1853 of file Molecule.cpp.