# -*- tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
# vi: set ts=2 noet:
# (c) Copyright Rosetta Commons Member Institutions.
# (c) This file is part of the Rosetta software suite and is made available under license.
# (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
# (c) For more information, see Questions about this can be
# (c) addressed to University of Washington UW TechTransfer, email: [email protected]


feature_analyses <- c(feature_analyses, methods::new("FeaturesAnalysis",
id = "cosBAH_hbacc_HXLAXL_hist",
author = "Matthew O'Meara",
brief_description = "",
feature_reporter_dependencies = c("HBondFeatures"),
run=function(self, sample_sources, output_dir, output_formats){

sele <-"
  acc_site.HBChemType AS acc_chem_type,
  don_site.HBChemType AS don_chem_type
  hbond_geom_coords AS geom,
  hbonds AS hbond,
  hbond_sites AS don_site,
  hbond_sites AS acc_site
  (acc_site.HBChemType = 'hbacc_HXL' OR acc_site.HBChemType = 'hbacc_AHX') AND
  hbond.struct_id = geom.struct_id AND
  hbond.hbond_id =  geom.hbond_id AND
  hbond.struct_id = don_site.struct_id AND
  hbond.don_id = don_site.site_id AND
  hbond.struct_id = acc_site.struct_id AND
  hbond.acc_id = acc_site.site_id;"

f <- query_sample_sources(sample_sources, sele)

plot_id = "cosBAHhist_hydroxyl_acc"
ggplot(data=f) +
	geom_bar(aes(x=(pi-acos(cosBAH))*180/pi, fill=sample_source), position="dodge") +
	ggtitle("BAH Angle for Hydrogen Bonds to SP3 Acceptors") +
	scale_x_continuous(paste('Base -- Acceptor -- Hydrogen (degrees)'))
	scale_y_continuous("Hydrogen Bond Counts")

save_plots(self, plot_id, sample_sources, output_dir, output_formats)

})) # end FeaturesAnalysis
momeara/RosettaFeatures documentation built on May 22, 2017, 12:04 p.m.