cuiksample2pdb.c File Reference

Detailed Description

A tool to generate bio-info files (e.g. pdb) for a particular configuration. It basically reads a bio-info file, replaces the atom positions by the ones computed form the given sample, and generates a new bio-info file. This output can be latter used in any software for molecular analysis.

Note that we usually work with pdb files but that any other file format accepted by OpenBabel can be used.

Definition in file cuiksample2pdb.c.

Functions
int	main (int argc, char **arg)
	Main body of the cuiksample2pdb application. More...

Function Documentation

int main	(	int	argc,
		char **	arg
	)

Main body of the cuiksample2pdb application.

A tool to generate bio-info files (e.g. pdb) for a particular configuration. It basically reads a bio-info file, replaces the atom positions by the ones computed form the given sample, and generates a new bio-info file. This output can be latter used in any software for molecular analysis.

Use:

• cuiksample2pdb problem_name

where

• problem_name is used to generate the param, bio-info, and sample files.

The extension are optional, except of the out_name parameter, if provided.

Parameters

argc	Number of elements in the command line that starts the application (i.e., the cuiksample2pdb command itself and its arguments).
arg	Strings with the arguments.

Returns

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

Definition at line 66 of file cuiksample2pdb.c.

References BioWorldConformationSize(), CreateFileName(), CT_REPRESENTATION, DeleteBioWorld(), DeleteFileName(), DeleteParameters(), Error(), FALSE, GetFileFullName(), GetParameter(), InitBioWorld(), InitParametersFromFile(), JOINTS_EXT, LINKS_EXT, NEW, NO_UINT, PARAM_EXT, PDB_EXT, REP_JOINTS, SaveBioWorldBioInfo(), and TRUE.