1 #ifndef MCMD_CFB_END_BASE_H 2 #define MCMD_CFB_END_BASE_H 11 #include <mcMd/mcMoves/SystemMove.h> 52 virtual void readParameters(std::istream& in);
79 void deleteEndAtom(
Atom* endPtr,
Atom* pvtPtr,
int bondType,
80 double &rosenbluth,
double &energy);
105 void addEndAtom(
Atom* endPtr,
Atom* pvtPtr,
int bondType,
106 double &rosenbluth,
double &energy);
111 static const int MaxTrial_ = 20;
A System for use in a Markov chain Monte Carlo simulation.
A point particle within a Molecule.
Utility classes for scientific computation.
An McMove that acts on one McSystem.
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
int nTrial_
Actual number of trial positions for each regrown atom.
Base class for configuration bias (CFB) end regrowth moves.