PLMD::maze::Member Class Reference

Defines the encoding for a ligand conformation. More...

#include "maze/Member.h"

Public Member Functions
	Member ()

Public Attributes
double	score
	Value of the loss function. More...
Vector	translation
	Encoding of a ligand conformation, i.e., its translation. More...

Detailed Description

Defines the encoding for a ligand conformation.

The Member class is required by some optimizers. Ligand conformations are encoded by a Cartesian translation relative to a ligand conformation from the MD simulation. Each translation has a loss (score) which tells how prefered is the encoding w.r.t. a chosen loss function.

Constructor & Destructor Documentation

Member()

PLMD::maze::Member::Member ( )

inline

Member Data Documentation

score

double PLMD::maze::Member::score

Value of the loss function.

translation

Vector PLMD::maze::Member::translation

Encoding of a ligand conformation, i.e., its translation.

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

• maze/Member.h