Gromacs
2023

#include <gromacs/mdtypes/state.h>
Freeenergy sampling history struct.
Public Member Functions  
template<gmx::CheckpointDataOperation operation>  
void  doCheckpoint (gmx::CheckpointData< operation > checkpointData, LambdaWeightCalculation elamstats) 
Allows to read and write checkpoint within modular simulator. More...  
Public Attributes  
int  nlambda 
total number of lambda states  for history  
bool  bEquil 
Have we reached equilibration.  
int *  n_at_lam 
number of points observed at each lambda  
real *  wl_histo 
histogram for WL flatness determination  
real  wl_delta 
current wanglandau delta  
real *  sum_weights 
weights of the states  
real *  sum_dg 
free energies of the states – not actually used for weighting, but informational  
real *  sum_minvar 
corrections to weights for minimum variance  
real *  sum_variance 
variances of the states  
real **  accum_p 
accumulated bennett weights for n+1  
real **  accum_m 
accumulated bennett weights for n1  
real **  accum_p2 
accumulated squared bennett weights for n+1  
real **  accum_m2 
accumulated squared bennett weights for n1  
real **  Tij 
transition matrix  
real **  Tij_empirical 
Empirical transition matrix.  
template void df_history_t::doCheckpoint  (  gmx::CheckpointData< operation >  checkpointData, 
LambdaWeightCalculation  elamstats  
) 
Allows to read and write checkpoint within modular simulator.
operation  Whether we're reading or writing 
checkpointData  The CheckpointData object 
elamstats  How the lambda weights are calculated 