inst/scripts/analysis/plots/orbitals/histograms/cation_pi_hist_scOrbCpi_Hpol_by_angle.R

# -*- 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: [email protected]

library(ggplot2)


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

	
	sele <- "
			SELECT
			resNum1,
			resName1,
			resNum2,
			resName2,
			OrbHdist,
			AOH_angle,
			DHO_angle
			FROM
			HPOL_orbital
			WHERE
			((resName1 = 'TYR' OR resName1 = 'PHE' OR resName1 = 'TRP') AND (resName2 = 'ARG' OR resName2 = 'LYS'))  
			AND OrbHdist < 3;"
	
	
	all_geom <- query_sample_sources(sample_sources, sele)

	plot_id = "cation_pi_hist_AOH_scOrbPi_Hpol_all_residues"
	ggplot(data=all_geom) +
			geom_freqpoly(aes(x=AOH_angle, fill=sample_source, color = sample_source), density=0.1, binwidth=0.1) +
			ggtitle("AOH Cation - Pi Measured Via Orb - Hpol \n",
					"ScOrbCpi to Hpol TYR/PHE/TRP to LYS/ARG") +
			scale_x_continuous(breaks=c(-1,-.9,-.8,-.7,-.6,-.5,-.4, -.3, -.2, -.1, 0, .1, .2, .3, .4, .5, .6, .7, .8), paste('Acceptor -- Orbital -- Hydrogen'))
	scale_y_continuous("scOrbCpi scHpol Counts < 3.0 A from Orbital -- Hydrogen")
	save_plots(self, plot_id, sample_sources, output_dir, output_formats)
	
	plot_id = "cation_pi_hist_DHO_scOrbPi_Hpol_all_residues"
	ggplot(data=all_geom) +
			geom_freqpoly(aes(x=DHO_angle, fill=sample_source, color = sample_source), binwidth=0.1) +
			ggtitle("DHO Cation - Pi Measured Via Orb - Hpol \n",
						"ScOrbCpi to Hpol TYR/PHE/TRP to LYS/ARG") +
			scale_x_continuous(breaks=c(-1,-.9,-.8,-.7,-.6,-.5,-.4, -.3, -.2, -.1, 0, .1, .2, .3, .4, .5, .6, .7, .8), paste('Donor -- Hydrogen -- Orbital'))
	scale_y_continuous("scOrbCpi scHpol Counts < 3.0 A from Orbital -- Hydrogen")
	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.