# -*- 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.
source("../../plots/hbonds/hbond_geo_dim_scales.R")
feature_analyses <- c(feature_analyses, methods::new("FeaturesAnalysis",
id = "ADdist_chem_type_comparison",
author = "Matthew O'Meara",
brief_description = "",
feature_reporter_dependencies = c("HBondFeatures"),
run=function(self, sample_sources, output_dir, output_formats){
sele <- "
SELECT
don_atoms.base_x AS dx, don_atoms.base_y AS dy, don_atoms.base_z AS dz,
acc_atoms.atm_x AS ax, acc_atoms.atm_y AS ay, acc_atoms.atm_z AS az,
don.HBChemType AS don_chem_type, acc.HBChemType AS acc_chem_type,
CASE acc.HBChemType
WHEN 'hbacc_IMD' THEN 'ring' WHEN 'hbacc_IME' THEN 'ring'
WHEN 'hbacc_AHX' THEN 'sp3' WHEN 'hbacc_HXL' THEN 'sp3'
WHEN 'hbacc_CXA' THEN 'sp2' WHEN 'hbacc_CXL' THEN 'sp2'
WHEN 'hbacc_PBA' THEN 'sp2' END AS acc_hybrid
FROM
hbonds AS hb,
hbond_sites AS don, hbond_sites AS acc,
hbond_sites_pdb AS don_pdb, hbond_sites_pdb AS acc_pdb,
hbond_site_atoms AS don_atoms, hbond_site_atoms AS acc_atoms
WHERE
don.struct_id = hb.struct_id AND don.site_id =hb.don_id AND
acc.struct_id = hb.struct_id AND acc.site_id =hb.acc_id AND
don_pdb.struct_id = hb.struct_id AND don_pdb.site_id = hb.don_id AND
don_pdb.heavy_atom_temperature < 30 AND
acc_pdb.struct_id = hb.struct_id AND acc_pdb.site_id = hb.acc_id AND
acc_pdb.heavy_atom_temperature < 30 AND
don_atoms.struct_id = hb.struct_id AND don_atoms.site_id = hb.don_id AND
acc_atoms.struct_id = hb.struct_id AND acc_atoms.site_id = hb.acc_id;"
# Execute the SQL query on each sample source.
f <- query_sample_sources(sample_sources, sele)
# A-D distance is not stored directly in the features database,
# however it can be computed from the coordinates of the hydrogen
# bonding atoms.
f <- transform(f,
ADdist = vector_distance(cbind(dx, dy, dz), cbind(ax, ay, az)))
# This shouldn't happend, but if it does get rid of them
f <- f[f$ADdist < 5,]
f$don_chem_type_name <- don_chem_type_name_linear(f$don_chem_type)
f$acc_chem_type_name <- acc_chem_type_name_linear(f$acc_chem_type)
f <- na.omit(f, method="r")
tests <- c("kolmogorov_smirnov_test", "histogram_kl_divergence", "primary_modes_radial_3d_norm_diff")
comp_stats <- comparison_statistics(
sample_sources, f, c(), "ADdist", tests)
table_id <- "ADdist_chem_type_comparison"
table_title <- "H-Bond A-D Distance Distribution Comparison, B-Factor < 30"
save_tables(self,
comp_stats, table_id,
sample_sources, output_dir, output_formats,
caption=table_title, caption.placement="top")
comp_stats <- comparison_statistics(
sample_sources, f, c("don_chem_type_name"), "ADdist", tests)
table_id <- paste("ADdist_chem_type_comparison", "by_don_chem_type", sep="_")
table_title <- "H-Bond A-D Distance by Donor Chemical Type\nDistribution Comparison, B-Factor < 30"
save_tables(self,
comp_stats, table_id, sample_sources, output_dir, output_formats,
caption=table_title, caption.placement="top")
comp_stats <- comparison_statistics(
sample_sources, f, c("acc_hybrid"), "ADdist", tests)
table_id <- paste("ADdist_chem_type_comparison", "by_acc_hybrid", sep="_")
table_title <- "H-Bond A-D Distance by Acceptor Hybrid\nDistribution Comparison, B-Factor < 30"
save_tables(self,
comp_stats, table_id, sample_sources, output_dir, output_formats,
caption=table_title, caption.placement="top")
comp_stats <- comparison_statistics(
sample_sources, f, c("acc_chem_type_name"), "ADdist", tests)
table_id <- paste("ADdist_chem_type_comparison", "by_acc_chem_type", sep="_")
table_title <- "H-Bond A-D Distance by Acceptor Chemical Type\nDistribution Comparison, B-Factor < 30"
save_tables(self,
comp_stats, table_id, sample_sources, output_dir, output_formats,
caption=table_title, caption.placement="top")
comp_stats <- comparison_statistics(
sample_sources, f, c("don_chem_type_name", "acc_chem_type_name"), "ADdist", tests)
table_id <- paste("ADdist_chem_type_comparison", "by_don_chem_type_acc_chem_type", sep="_")
table_title <- "H-Bond A-D Distance by Donor and Acceptor Chemical Types\nDistribution Comparison, B-Factor < 30"
save_tables(self,
comp_stats, table_id, sample_sources, output_dir, output_formats,
caption=table_title, caption.placement="top")
})) # end FeaturesAnalysis
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.