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.

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

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.

This application is basically designed to evaluate the potential energy of tensegrity structures or of molecular files. It would not produce sensible results in any other case (the potential energy for other systems is 0 in all configurations). Note that we first try to read the tensegrity file and if this fail, we then try to read a molecular file.

Use:

• cuikenergy [log|nolog scale|noscale] problem_name sol_name

where

• log|nolog [optional] Compute (or not) the log of the energy (default: nolog).
• scale|noscale [optional] Scale (or not) the energy to the [0,1] range (default: scale).
• problem_name is the file with the molecuar information (typically a tensegrity of a pdb file).
• 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.

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 81 of file cuikenergy.c.

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