cuikenergy.c File Reference

Detailed Description

A tool compute the energy of a set of conformations, typically the centers of the atlas computec by cuikatlas and extracted using cuikatlascenters. This produces a cost file that can be used to plot the atlas "with colors" using cuikplotatlas.

Definition in file cuikenergy.c.

Macros
#define	TRUE_COSTS   0
	Set to 1 if the energy is to be computed for each comformation. More...

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

Macro Definition Documentation

#define TRUE_COSTS   0

Set to 1 if the energy is to be computed for each comformation. If set to 0 the log of the energy scaled to [0,1] is actually used (this is used for plotting).

Definition at line 52 of file cuikenergy.c.

Function Documentation

int main	(	int	argc,
		char **	arg
	)

Main body of the cuikenergy application.

A tool compute the energy of a set of conformations, typically the centers of the atlas computec by cuikatlas and extracted using cuikatlascenters. This produces a cost file that can be used to plot the atlas "with colors" using cuikplotatlas.

Use:

• cuikenergy problem_name sol_name

where

• problem_name is the file with the molecuar information (typically a pdb).
• sol_name file with the points to evaluate in the form of solutions (boxes). This file name is used (with the cost extension) to produce the output.

The pdb extension is required (any file type that can be read by openBabel can be used).

Parameters

argc	Number of elements in the command line that starts the application (i.e., the cuikenergy 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 82 of file cuikenergy.c.

References Advance(), BioWorldEnergy(), COST_EXT, CreateFileName(), DeleteBioWorld(), DeleteFileName(), DeleteListOfBoxes(), DeleteParameters(), EndOfList(), Error(), FALSE, First(), GetBoxCenter(), GetBoxNIntervals(), GetCurrent(), GetFileFullName(), InitBioWorld(), InitIterator(), InitParametersFromFile(), ListSize(), NEW, NO_UINT, PARAM_EXT, ReadListOfBoxes(), and SOL_EXT.