parameter_sets.h File Reference

Structures for adding parameters to ensembles and assemblies. More...

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Classes
struct	chirality_description
struct	bond_type
struct	angle_type
struct	torsion_type
struct	atype
struct	rtype
struct	mtype
struct	types
struct	parameter_set

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Detailed Description

Structures for adding parameters to ensembles and assemblies.

Begun on 20080606 by BLFoley

This file is loaded with the molecules.h header file by default. It should only be loaded explicitly in a program if, for some reason, you are using it separately.

The parameter_set structure will eventually contain pointers for just about any type of data typically used in simulations. As usual, there is also a void pointer for situations where information is needed that is not already included in the structure. In any case, this is likely to be one whopping big structure, hence the separate file.

Definition in file parameter_sets.h.