Rosetta 3.3
Typedefs | Functions | Variables
src/apps/public/ddg/ddg_monomer.cc File Reference
#include <core/types.hh>
#include <core/chemical/AA.hh>
#include <protocols/scoring/Interface.hh>
#include <core/conformation/Residue.hh>
#include <core/conformation/ResidueMatcher.hh>
#include <core/chemical/ResidueTypeSet.hh>
#include <core/chemical/ResidueSelector.hh>
#include <core/conformation/ResidueFactory.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/pack/pack_rotamers.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/kinematics/MoveMap.hh>
#include <core/optimization/AtomTreeMinimizer.hh>
#include <core/optimization/MinimizerOptions.hh>
#include <core/pose/Pose.hh>
#include <basic/options/util.hh>
#include <basic/options/after_opts.hh>
#include <basic/options/option_macros.hh>
#include <basic/options/keys/OptionKeys.hh>
#include <basic/options/keys/ddg.OptionKeys.gen.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/score.OptionKeys.gen.hh>
#include <basic/options/keys/packing.OptionKeys.gen.hh>
#include <basic/database/open.hh>
#include <protocols/init.hh>
#include <core/io/pdb/pose_io.hh>
#include <numeric/xyzVector.hh>
#include <numeric/random/random.hh>
#include <core/pack/task/ResfileReader.hh>
#include <fstream>
#include <iostream>
#include <sstream>
#include <ios>
#include <utility/io/izstream.hh>
#include <ObjexxFCL/format.hh>
#include <cstdlib>
#include <string>
#include <protocols/moves/ddGMover.hh>
#include <core/import_pose/import_pose.hh>
#include <basic/Tracer.hh>

Typedefs

typedef utility::vector1
< core::chemical::AA > 
mutations
typedef utility::vector1< doubleddgs

Functions

void print_ddgs (std::string ddg_out, std::string label, ddgs delta_e_components, ddgs, double total_ddgs, protocols::moves::ddGMover &mover, bool print_header, bool min_cst)
void read_in_mutations (utility::vector1< mutations > &res_to_mut, std::string filename, pose::Pose &pose)
 The input file is a list of mutation blocks. Usually, this will be a set of point mutations. where each "block" lists a single mutation. However, it is possible to specify multiple mutations together in a single block.
int main (int argc, char *argv[])

Variables

static basic::Tracer TR ("apps.public.ddg.ddg_monomer")

Detailed Description

Author:
Liz Kellogg ekellogg@u.washington.edu

Typedef Documentation

typedef utility::vector1< core::chemical::AA > mutations

Function Documentation

int main ( int  argc,
char *  argv[] 
)
void print_ddgs ( std::string  ddg_out,
std::string  label,
ddgs  delta_e_components,
ddgs  ,
double  total_ddgs,
protocols::moves::ddGMover &  mover,
bool  print_header,
bool  min_cst 
)
void read_in_mutations ( utility::vector1< mutations > &  res_to_mut,
std::string  filename,
pose::Pose &  pose 
)

The input file is a list of mutation blocks. Usually, this will be a set of point mutations. where each "block" lists a single mutation. However, it is possible to specify multiple mutations together in a single block.

The file format is: "total N" followed by N blocks, where each block is "M" specifying followed by M lines of wt/resid/mutaa triples "wtaa resid mutaa" N, M and resid are all supposed to be integers. wtaa, and mutaa are supposed to be 1-letter amino acid codes.

References basic::Tracer::Error, basic::options::OptionKeys::ddg::mut, get_pdb::resnum, runtime_assert, TR, and revert_app::wt.

Referenced by main().


Variable Documentation

basic::Tracer TR("apps.public.ddg.ddg_monomer") [static]
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