stormm::structure::TriposMol Struct Reference

The Tripos mol2 format, as annotated in the mol2 .pdf document found within this source directory. More...

#include <tripos_format.h>

Public Member Functions
void	getFileName ()
void	getTitle ()
int	getAtomCount ()
int	getBondCount ()
int	getSubstructureCount ()
int	getFeatureCount ()
int	getSetCount ()
TriposMoleculeKind	getMoleculeKind ()
TriposChargeKind	getChargeKind ()
	TriposMol ()
	Constructors include a blank constructor, constructors from file names as strings or character arrays, and a constructor based on existing topologies.
	TriposMol (const std::string &filename)
	TriposMol (const char *filename)
	TriposMol (const AtomGraph &mol_in)

Detailed Description

The Tripos mol2 format, as annotated in the mol2 .pdf document found within this source directory.

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

• src/MoleculeFormat/tripos_format.h