energy.cpp File Reference

Detailed Description

Main body of the cuikbabelenergy application. This application computes the potential energy of a molecular conformation stored in a pdb file.

This is just an exemple of how to access molecular information via OpenBabel. However this should not be used in general but cuikenergy which computes energy from configurations.

Todo:

Remove this from the repository.

Definition in file energy.cpp.

Functions
int	main (int argc, char **argv)
	Main body of the cuikbabelenergy application. More...

Function Documentation

int main	(	int	argc,
		char **	argv
	)

Main body of the cuikbabelenergy application.

Use:

• cuikbabelenergy problem_name.pdb

where

• problem_name contains the molecular information.

The extension (e.g., .pdb ) is COMPULSATORY. All the extensions managed by OpenBabel can be used.

Parameters

argc	Number of elements in the command line that starts the application (i.e., the cuikbabelenergy command itself and its arguments).
argv	Strings with the arguments.

Returns

EXIT_SUCCESS (0) if the execution worked out fine and EXIT_FAILURE if not.

Definition at line 63 of file energy.cpp.