DOCK Software Testing & Quality Assurance
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Introduction

    This directory contains the DOCK quality control (QC) suite.
It produces pass/fail results via fast regression tests.  The suite should
complete in less than ten minutes; un-passed tests should be examined
to determine their significance.

The recipe for running the QC suite is (using C shell UNIX syntax)

	setenv DOCK_HOME /my_directory_path/dock6
	set path = ( $COLUMBUS/bin $path )
	cd $DOCK_HOME/install/test
	make clean
	make test

Examine the dif files of the possible failures.
The file KNOWN_FAILURES may be consulted.

	make check


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Alphabetical Index of Tests

	###anchor_and_grow###
	TITLE: 
		Anchor and Grow
	EXECUTABLES TESTED:  
        	dock6
	FUNCTIONS TESTED:
        	Flexible Ligand Parameters
        	Anchor & Grow Parameters


	###contact_score###
	TITLE: 
		Contact Scoring
	EXECUTABLES TESTED:  
        	dock6
	FUNCTIONS TESTED:
        	Master Score Parameters
        	Contact Score Parameters

	###gbsa_grid_generation###
	TITLE: 
		GB/SA and PB/SA Grid generation
	EXECUTABLES TESTED: 
        	grid 
        	nchemgrid_GB
        	nchemgrid_SA

	###grid_generation###
	TITLE: 
		VDW/ES Grid generation
	EXECUTABLES TESTED:  
        	showbox
        	grid

	###ligand_io###
	TITLE: 
		Ligand Input/Output
	EXECUTABLES TESTED:  
        	dock6
	FUNCTIONS TESTED:
       		Molecule Library Parameters

	###ligand_orienting###
	TITLE: 
		Orientation
	EXECUTABLES TESTED:  
        	dock6
	FUNCTIONS TESTED:
        	Orient Ligand Parameters

	###sphere_generation###
	TITLE:  
		Site preparation/sphere generation
	EXECUTABLES TESTED:  
        	sphgen
        	sphere_selector
        	showsphere
	
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Known Failures

    $DOCK_HOME/install/test/KNOWN_FAILURES
lists the known problems identified in the quality control suite. 
The list is alphabetical by subdirectory name and then by test name if
multiple tests exist in a subdirectory.

