ConservedWaterStats: Conserved Water Statistics

In vanddraabe: Identification and Statistical Analysis of Conserved Waters Near Proteins

Description

Calculates the Conserved Water Statistics for ConservedWaters()

Usage

ConservedWaterStats(h2o.cluster, num.h2o.inital, num.pdbs.got.h2o)

Arguments

h2o.cluster	Conserved water cluster
num.h2o.inital	Number of initial waters
num.pdbs.got.h2o	Number of PDB structures with waters

Details

Calculates the statistics for each conserved water analysis performed by ConservedWaters(). This summary information is useful for timings information and is written to the Excel workbook.

Value

A table with the following information is returned:

• Number of structures

• Number of initial waters

• Number of waters used in the calculations

• Number of water clusters

• Average water conservation

• Number of conserved waters with

  • < 50% conservation

  • 50 - 69% conservation

  • 70 - 79% conservation

  • 80 - 89% conservation

  • 90 - 99% conservation

  • 100% conservation

• Number of pairwise distances evaluated

• Amount of memory used by the pairwise diatance matrix

• Pairwise distance calculation time

• Cluster centroid distance calculation time

Author(s)

Emilio Xavier Esposito [e-mail]

See Also

Other "vanddraabe utilities": FreeSASAcheck

vanddraabe documentation built on June 8, 2019, 1:03 a.m.