Author: bugman Date: Wed May 14 08:47:58 2014 New Revision: 23164 URL: http://svn.gna.org/viewcvs/relax?rev=23164&view=rev Log: Editing of the auto_analyses.stereochem_analysis module docstring. The line wrapping to 100 characters has been removed. Modified: trunk/auto_analyses/stereochem_analysis.py Modified: trunk/auto_analyses/stereochem_analysis.py URL: http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/stereochem_analysis.py?rev=23164&r1=23163&r2=23164&view=diff ============================================================================== --- trunk/auto_analyses/stereochem_analysis.py (original) +++ trunk/auto_analyses/stereochem_analysis.py Wed May 14 08:47:58 2014 @@ -22,35 +22,25 @@ # Module docstring. """Determination of relative stereochemistry in organic molecules. -The analysis is preformed by using multiple ensembles of structures, randomly sampled from a given -set of structures. The discrimination is performed by comparing the sets of ensembles using NOE -violations and RDC Q factors. +The analysis is preformed by using multiple ensembles of structures, randomly sampled from a given set of structures. The discrimination is performed by comparing the sets of ensembles using NOE violations and RDC Q factors. This script is split into multiple stages: - 1. The random sampling of the snapshots to generate the N ensembles (NUM_ENS, usually 10,000 to - 100,000) of M members (NUM_MODELS, usually ~10). The original snapshot files are expected to be - named the SNAPSHOT_DIR + CONFIG + a number from SNAPSHOT_MIN to SNAPSHOT_MAX + ".pdb", e.g. - "snapshots/R647.pdb". The ensembles will be placed into the "ensembles" directory. + 1. The random sampling of the snapshots to generate the N ensembles (NUM_ENS, usually 10,000 to 100,000) of M members (NUM_MODELS, usually ~10). The original snapshot files are expected to be named the SNAPSHOT_DIR + CONFIG + a number from SNAPSHOT_MIN to SNAPSHOT_MAX + ".pdb", e.g. "snapshots/R647.pdb". The ensembles will be placed into the "ensembles" directory. 2. The NOE violation analysis. - 3. The superimposition of ensembles. For each ensemble, Molmol is used for superimposition - using the fit to first algorithm. The superimposed ensembles will be placed into the - "ensembles_superimposed" directory. This stage is not necessary for the NOE analysis. + 3. The superimposition of ensembles. For each ensemble, Molmol is used for superimposition using the fit to first algorithm. The superimposed ensembles will be placed into the "ensembles_superimposed" directory. This stage is not necessary for the NOE analysis. 4. The RDC Q factor analysis. 5. Generation of Grace graphs. - 6. Final ordering of ensembles using the combined RDC and NOE Q factors, whereby the NOE - Q factor is defined as:: + 6. Final ordering of ensembles using the combined RDC and NOE Q factors, whereby the NOE Q factor is defined as:: Q^2 = U / sum(NOE_i^2), - where U is the quadratic flat bottom well potential - the NOE violation in Angstrom^2. The - denominator is the sum of all squared NOEs - this must be given as the value of NOE_NORM. The - combined Q is given by:: + where U is the quadratic flat bottom well potential - the NOE violation in Angstrom^2. The denominator is the sum of all squared NOEs - this must be given as the value of NOE_NORM. The combined Q is given by:: Q_total^2 = Q_NOE^2 + Q_RDC^2. """