1 #ifndef MCMD_CFB_RING_REBRIDGE_MOVE_H 2 #define MCMD_CFB_RING_REBRIDGE_MOVE_H 11 #include <mcMd/mcMoves/base/CfbRebridgeBase.h> 12 #include <util/containers/DArray.h> 13 #include <util/space/Vector.h> 49 virtual void readParameters(std::istream& in);
93 void deleteSequence(
int sign,
Molecule *molPtr,
int endId,
int *bonds,
94 double &rosenbluth,
double &energy);
106 void addSequence(
int sign,
Molecule *molPtr,
int beginId,
int *bonds,
107 double &rosenbluth,
double &energy);
115 int modId(
int id,
int n);
121 inline int CfbRingRebridgeMove::modId(
int id,
int n)
123 if (
id >= n)
id =
id%n;
124 if (
id < 0)
id = n - (-id)%n;
A System for use in a Markov chain Monte Carlo simulation.
Base class configuration bias moves internal segment regrowth moves.
Saving / output archive for binary ostream.
Utility classes for scientific computation.
int speciesId_
Integer index for molecular species.
DArray< Vector > oldPos_
Array of old positions of temporarily deleted atoms.
Dynamically allocatable contiguous array template.
Saving archive for binary istream.
Configuration bias rebridge moves for ring molecules.
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
int nRegrow_
Number of particles at end to attempt to regrow.
A physical molecule (a set of covalently bonded Atoms).