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history_t Class Reference

#include <gromacs/mdtypes/state.h>

Description

History information for NMR distance and orientation restraints.

Often this is only used for reporting observables, and thus should not actually be part of the microstate. But with time-dependent restraining they are actually part of the (non-Markovian) microstate.

Todo:
Rename this with a more descriptive name.

Public Attributes

real disre_initf
 The scaling factor for initializing the time av.
 
int ndisrepairs
 The number of distance restraints.
 
realdisre_rm3tav
 The r^-3 time averaged pair distances.
 
real orire_initf
 The scaling factor for initializing the time av.
 
int norire_Dtav
 The number of matrix element in dtav (npair*5)
 
realorire_Dtav
 The time averaged orientation tensors.
 

The documentation for this class was generated from the following files: