1 #ifndef MCMD_RING_OCTA_REBRIDGE_MOVE_H 2 #define MCMD_RING_OCTA_REBRIDGE_MOVE_H 11 #include <mcMd/mcMoves/base/GroupRebridgeBase.h> 12 #include <mcMd/neighbor/CellList.h> 45 virtual void readParameters(std::istream& in);
88 bool scanBridge(
Molecule* molPtr,
int mId,
int &molId2,
int &nId);
96 int modId(
int id,
int n);
104 if (
id >= n)
id =
id%n;
105 if (
id < 0)
id = n - (-id)%n;
int speciesId_
Integer index for molecular species.
A System for use in a Markov chain Monte Carlo simulation.
double lowerBridge_
Lower bounds for trial length of a bridge.
double upperBridge_
Upper bounds for trial length of a bridge.
Saving / output archive for binary ostream.
Utility classes for scientific computation.
int modId(int id, int n)
Shift Atom index along a Ring.
CellList::NeighborArray neighbors_
Neighbor list around test atom.
Molecule rebridging move for a Ring species.
Saving archive for binary istream.
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
A physical molecule (a set of covalently bonded Atoms).
Base class for rebridging a group of atoms forming a tetrahedron.