cuikatoms2samples.c File Reference

Detailed Description

A tool to generate internal coordinates from atom positions. The exact form of the internal coordinates depend on the parametres used (CT_REPRESENTATION). For CT_REPRESENTATION = JOINTS, we generate the internal coordiantes (dihedral angles) already used in molecular modelling. Other representations produce equivalent information but in formats not usual in molecular biology.

This application can be used to generate conformations for path planning (for cuikbioatlastrrt for instance) from atom positions. Those atom positions can be generated form user-defined world representing a molecule via cuiksamples2atoms.

Definition in file cuikatoms2samples.c.

Functions
int	main (int argc, char **arg)
	Main body of the cuikatoms2samples application. More...

Function Documentation

int main	(	int	argc,
		char **	arg
	)

A tool to generate internal coordinates from atom positions. The exact form of the internal coordinates depend on the parametres used (CT_REPRESENTATION). For CT_REPRESENTATION = JOINTS, we generate the internal coordiantes (dihedral angles) already used in molecular modelling. Other representations produce equivalent information but in formats not usual in molecular biology.

This application can be used to generate conformations for path planning (for cuikbioatlastrrt for instance) from atom positions. Those atom positions can be generated form user-defined world representing a molecule via cuiksamples2atoms.

Use:

• cuikatoms2samples problem_name

where

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

The extension for the problem_name is compulsatory.

Parameters

argc	Number of elements in the command line that starts the application (i.e., the cuikatoms2samples 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 73 of file cuikatoms2samples.c.

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