pdb_gen_cryst.cc File Reference

#include <apps/pilot/frank/spacegroup.hh>
#include <core/types.hh>
#include <utility/vector1.hh>
#include <numeric/xyzMatrix.hh>
#include <numeric/xyzVector.hh>
#include <utility/string_constants.hh>
#include <utility/excn/Exceptions.hh>
#include <basic/Tracer.hh>
#include <fstream>
#include <iostream>
#include <cmath>
#include <string>
#include <cstdarg>
#include <basic/options/keys/OptionKeys.hh>

Classes
struct	pdbline

Macros
#define	DEG2RAD   0.0174532925199433
#define	RAD2DEG   57.295779513082323

Functions
int	pos_mod (int x, int y)
Real	pos_mod (Real x, Real y)
int	min_mod (int x, int y)
double	min_mod (double x, double y)
std::string	formatstr (const char *fmt,...)
void	readPDBcoords (std::string filename, Spacegroup &sg, utility::vector1< pdbline > &pdblines, utility::vector1< Vector > &CAs)
void	apply_transform (numeric::xyzMatrix< Real > R, numeric::xyzVector< Real > T, utility::vector1< pdbline > &pdblines, utility::vector1< Vector > &CAs)
int	main (int argc, char *argv[])

Variables
static basic::Tracer	TR ("cryst.gen")
static std::string	chains = utility::ALPHANUMERICS + "!@#$%^&*() "

Macro Definition Documentation

DEG2RAD

#define DEG2RAD   0.0174532925199433

RAD2DEG

#define RAD2DEG   57.295779513082323

Function Documentation

apply_transform()

void apply_transform	(	numeric::xyzMatrix< Real >	R,
		numeric::xyzVector< Real >	T,
		utility::vector1< pdbline > &	pdblines,
		utility::vector1< Vector > &	CAs
	)

References create_a3b_hbs::i, enumerate_junctions::int, docking::R, and pyrosetta.distributed.cluster.exceptions::T.

Referenced by apps::pilot::AlignChunkMover::align_chunk(), and main().

formatstr()

std::string formatstr ( const char *  fmt,   ...  )

inline

References subloop_histogram::size.

Referenced by pdbline::getline().

main()

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

References a, apply_transform(), argv, compute_difference::b, kmeans_adaptive_kernel_density_bb_dependent_rotlib::c, utility::io::oc::cerr, chains, basic::options::OptionKeys::matdes::design::contact_dist, utility::io::oc::cout, dist(), numeric::xyzVector< T >::distance_squared(), test.T009_Exceptions::e, utility::options::OptionKeys::options::exit, create_a3b_hbs::i, enumerate_junctions::int, create_a3b_hbs::j, create_a3b_hbs::k, oop_conformations::length, max(), min_mod(), create_a3b_hbs::nres, clean_pdb_keep_ligand::pdbfile, basic::options::OptionKeys::cluster::radius, readPDBcoords(), docking::s, and Xi.

min_mod() [1/2]

double min_mod ( double  x, double  y  )

inline

References create_a3b_hbs::r, x, and predPRE::y.

min_mod() [2/2]

int min_mod ( int  x, int  y  )

inline

References create_a3b_hbs::r, x, and predPRE::y.

Referenced by main().

pos_mod() [1/2]

int pos_mod ( int  x, int  y  )

inline

References create_a3b_hbs::r, x, and predPRE::y.

pos_mod() [2/2]

Real pos_mod ( Real  x, Real  y  )

inline

References create_a3b_hbs::r, x, and predPRE::y.

readPDBcoords()

void readPDBcoords	(	std::string	filename,
		Spacegroup &	sg,
		utility::vector1< pdbline > &	pdblines,
		utility::vector1< Vector > &	CAs
	)

References cal_vdw_radius_pool::buf, lactamize::filename, and getline().

Referenced by main().

Variable Documentation

chains

std::string chains = utility::ALPHANUMERICS + "!@#$%^&*() "

static

Referenced by main().

TR

basic::Tracer TR("cryst.gen") ( "cryst.gen"  )

static