cuikrmse.c File Reference

Detailed Description

A tool determine the conformation with minimum Root Mean Square Error (RMSE) with respect to the native conformation encoded in the pdb.

Definition in file cuikrmse.c.

Macros
#define	CUSTOM_RMSE   0
	Set to 1 if we use a user-provided RMSE. More...

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

Macro Definition Documentation

#define CUSTOM_RMSE   0

This is only used for debug.

Definition at line 46 of file cuikrmse.c.

Function Documentation

int main	(	int	argc,
		char **	arg
	)

Main body of the cuikrmse application.

A tool determine the conformation with minimum Root Mean Square Error (RMSE) with respect to the native conformation encoded in the pdb.

Use:

• cuikrmse problem_name.pdb 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).

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 cuikrmse 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 72 of file cuikrmse.c.

References Advance(), BioWordGetAtomPositionsFromConformation(), BioWorldNAtoms(), BioWorldRMSE(), CreateFileName(), DeleteBioWorld(), DeleteFileName(), DeleteListOfBoxes(), DeleteParameters(), Distance(), EndOfList(), Error(), FALSE, First(), GetBoxCenter(), GetBoxNIntervals(), GetCurrent(), GetFileFullName(), INF, InitBioWorld(), InitIterator(), InitParametersFromFile(), InitWorldCD(), ListSize(), MoveAndCheckCD(), NEW, NO_UINT, PARAM_EXT, ReadListOfBoxes(), RegenerateWorldSolutionPoint(), SOL_EXT, and TBioWorld::w.