inst/scripts/analysis/plots/solvation/solvation_vs_hbonding_scatter.R

In momeara/RosettaFeatures: Tools for analyzing macromolecular feature distributions with Rosetta

# -*- 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 http://www.rosettacommons.org. Questions about this can be
# (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

library(ggplot2)


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


sele <-"
SELECT
	geo_sol.geometric_solvation,
	hb_site_env.hbond_energy,
	hb_site.HBChemType AS hb_chem_type
FROM
	hbond_site_environment AS hb_site_env,
	hbond_sites AS hb_site,
	geometric_solvation AS geo_sol
WHERE
  hb_site_env.struct_id = hb_site.struct_id AND
	hb_site_env.site_id = hb_site.site_id AND
	geo_sol.struct_id = hb_site.struct_id AND
	geo_sol.hbond_site_id = hb_site.site_id
ORDER BY
	RANDOM()
LIMIT
  20000;"

f <- query_sample_sources(sample_sources, sele)

plot_id <- "solvation_vs_hbonding_scatter"
ggplot(data=f) + theme_bw() +
	geom_point(aes(x=geometric_solvation, y=hbond_energy, colour=sample_source), size=.8) +
	facet_wrap( ~ hb_chem_type) +
	ggtitle("Geometric Solvation score vs HBonding score for Polar Sites") +
	labs(x="Geometric Solvation Score",
	     y="Hydrogen Bond Score") +
save_plots(self, plot_id, sample_sources, output_dir, output_formats)

})) # end FeaturesAnalysis