cuikbioatlastrrt.c File Reference

Detailed Description

This is the same as cuikatlastrrt but operating on molecules. In this case the cost is the molecular energy computed via OpenBabel.

With a minimum effort we could also implement the molecular alternative of cuikcctrrt, but it is not implemented yet.

Definition in file cuikbioatlastrrt.c.

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

Function Documentation

int main	(	int	argc,
		char **	arg
	)

Main body of the cuikbioatlastrrt application.

Use:

• cuikbioatlastrrt problem_name.pdb [rep]

where

• problem_name.pdb contains the molecule information.
• [rep] Number of repetitions. Optional. Used to get statistics.

The .pdb extension is compulsatory (however any extension valid for OpenBabel can be used).

Parameters

argc	Number of elements in the command line that starts the application (i.e., the cuikbioatlastrrt 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 75 of file cuikbioatlastrrt.c.

References ATLASRRT_GLOBAL_NN, ATLASRRT_VERBOSE, AtlasRRTMemSize(), AtlasTRRT(), BioWorldEnergy(), BioWorldWorld(), CreateFileName(), CS_WD_FROM_WORLD, CS_WD_GET_NUM_SYSTEM_VARS, CT_DETECT_BIFURCATIONS, DeleteAtlasRRT(), DeleteAtlasRRTStatistics(), DeleteAverages(), DeleteBioWorld(), DeleteFileName(), DeleteParameters(), DeleteSamples(), Error(), EXPLORATION_RRT, FALSE, GET_ATLASRRT_GLOBAL_CURV_CHECK, GET_ATLASRRT_STATISTICS, GetAtlasRRTNumCharts(), GetAtlasRRTNumNodes(), GetFileFullName(), GetParameter(), InitAtlasRRT(), InitAtlasRRTStatistics(), InitAverages(), InitBioWorld(), InitParametersFromFile(), NEW, NewSuccesfulExperiment(), NO_UINT, ONE_TREE, PARAM_EXT, PrintAtlasRRTStatistics(), PrintAverages(), PrintAveragesHeader(), PrintParameters(), randomSet(), ReadOneSample(), ReadTwoSamples(), SaveAtlasRRT(), SaveSamples(), TRUE, and USE_ATLAS_TREE.