# -*- 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 = "cation_pi_heatmap_scOrbCpi_scOrbNpi_by_angle_dist",
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,
OrbName1,
OrbOrbdist,
AOO_angle
FROM
orbital_orbital
WHERE
OrbOrbdist < 2.5 AND
(
(OrbName1 = 'C.pi.sp2' AND OrbName2 = 'N.pi.sp2') OR
(OrbName2 = 'C.pi.sp2' AND OrbName1 = 'N.pi.sp2')
) AND
(((resName1 = 'TYR' OR resName1 = 'PHE' OR resName1 = 'TRP') AND (resName2 = 'ARG')) OR
((resName1 = 'ARG' ) AND (resName2 = 'TYR' OR resName2 = 'PHE' OR resName2 = 'TRP')));"
f <- query_sample_sources(sample_sources, sele)
plot_id = "cation_pi_stat_bin2d_heatmap_AOO_scOrbPi_scOrbNpi_all_residues_by_angle_dist"
ggplot(f, aes(x=AOO_angle, y=OrbHdist)) +
stat_bin2d(aes(x=AOO_angle, y=OrbOrbdist, fill=..count..), binwidth = c(0.1, 0.5), xlim =c(-1, 0), ylim = c(0, 3)) +
scale_fill_gradient(low = "white", high = "steelblue") +
scale_x_discrete(paste('Acceptor -- Orbital -- Orbital')) +
scale_y_discrete(paste('scOrbCpi scOrbNpi Counts < 2.5 A from Orbital -- Orbital'))
save_plots(self, plot_id, sample_sources, output_dir, output_formats)
plot_id = "cation_pi_stat_density2d_heatmap_AOO_scOrbPi_scOrbNpi_all_residues_by_angle_dist"
ggplot(f, aes(x=AOO_angle, y=OrbHdist)) + stat_density2d(aes(x=AOO_angle, y=OrbOrbdist, fill = ..density..), geom="raster", contour=F, binwidth = c(0.1, 0.5), xlim =c(-1, 0), ylim = c(0, 3)) +
scale_fill_gradient(low = "white", high = "steelblue") +
scale_x_discrete(paste('Acceptor -- Orbital -- Orbital')) +
scale_y_discrete(paste('scOrbCpi scOrbNpi Counts < 2.5 A from Orbital -- Orbital'))
save_plots(self, plot_id, sample_sources, output_dir, output_formats)
})) # end FeaturesAnalysis
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