make_artificial_centroids.cc File Reference

takes an input set of PDBs, creates artificial centroid by averaging coordinates More...

#include <devel/init.hh>
#include <core/types.hh>
#include <core/chemical/util.hh>
#include <core/import_pose/import_pose.hh>
#include <core/import_pose/pose_stream/util.hh>
#include <core/import_pose/pose_stream/PoseInputStream.hh>
#include <core/import_pose/pose_stream/PoseInputStream.fwd.hh>
#include <core/import_pose/pose_stream/MetaPoseInputStream.hh>
#include <core/scoring/rms_util.hh>
#include <core/io/silent/SilentStruct.hh>
#include <core/io/silent/SilentFileData.hh>
#include <core/io/silent/SilentStructFactory.hh>
#include <basic/prof.hh>
#include <core/pose/Pose.hh>
#include <core/conformation/Residue.hh>
#include <utility/vector1.hh>
#include <boost/dynamic_bitset.hpp>
#include <core/id/AtomID.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <utility/excn/Exceptions.hh>

Functions
core::Size	count_backbone_atoms (core::pose::Pose const &pose)
core::Real	calc_mean (utility::vector1< core::Real > const &vals)
core::Real	calc_sdev (utility::vector1< core::Real > const &vals)
int	main (int argc, char *argv[])

Detailed Description

takes an input set of PDBs, creates artificial centroid by averaging coordinates

Author

James Thompson

Function Documentation

calc_mean()

core::Real calc_mean

(

utility::vector1< core::Real > const &

vals

)

References create_a3b_hbs::ii, and basic::options::OptionKeys::ddg::mean.

Referenced by calc_sdev().

calc_sdev()

core::Real calc_sdev

(

utility::vector1< core::Real > const &

vals

)

References calc_mean(), create_a3b_hbs::ii, basic::options::OptionKeys::ddg::mean, ObjexxFCL::pow(), and sum().

count_backbone_atoms()

core::Size count_backbone_atoms

(

core::pose::Pose const &

pose

)

References count, end, create_a3b_hbs::ii, beta_nonlocal::jj, beta_nonlocal::pose, and res.

main()

int main	(	int	argc,
		char *	argv[]
	)

References argv, basic::options::OptionKeys::chemical::chemical, test.T009_Exceptions::e, create_a3b_hbs::ii, basic::init(), gaussian-sampling::input, beta_nonlocal::jj, kk, local::nstruct, beta_nonlocal::pose, res, basic::options::OptionKeys::in::file::silent, and subloop_histogram::size.