saxs/utility.h File Reference

Functions to deal with very common saxs operations Copyright 2007-2017 IMP Inventors. All rights reserved. More...

#include <IMP/saxs/saxs_config.h>
#include "FormFactorTable.h"
#include "Profile.h"
#include <IMP/algebra/Vector3D.h>
#include <IMP/exception.h>
#include <IMP/core/XYZ.h>

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Namespaces
	IMP
	Base functionality and abstract base classes for representation, scoring and sampling.
	IMP::saxs
	Support for small angle X-ray scattering (SAXS) data.

Functions
double	IMP::saxs::compute_max_distance (const Particles &particles)
	compute max distance More...
double	IMP::saxs::compute_max_distance (const Particles &particles1, const Particles &particles2)
Profile *	IMP::saxs::compute_profile (Particles particles, double min_q=0.0, double max_q=0.5, double delta_q=0.001, FormFactorTable *ft=get_default_form_factor_table(), FormFactorType ff_type=HEAVY_ATOMS, bool hydration_layer=true, bool fit=true, bool reciprocal=false, bool ab_initio=false, bool vacuum=false, std::string beam_profile_file="")
	profile calculation for particles and a given set of options More...
void	IMP::saxs::get_coordinates (const Particles &particles, std::vector< algebra::Vector3D > &coordinates)
void	IMP::saxs::get_form_factors (const Particles &particles, FormFactorTable *ff_table, Vector< double > &form_factors, FormFactorType ff_type)
double	IMP::saxs::radius_of_gyration (const Particles &particles)
	compute radius_of_gyration More...
void	IMP::saxs::read_files (Model *m, const std::vector< std::string > &files, std::vector< std::string > &pdb_file_names, std::vector< std::string > &dat_files, std::vector< IMP::Particles > &particles_vec, Profiles &exp_profiles, bool residue_level=false, bool heavy_atoms_only=true, int multi_model_pdb=2, bool explicit_water=false, float max_q=0.0)
	Parse PDB and profile files. More...
void	IMP::saxs::read_files (const std::vector< std::string > &files, std::vector< std::string > &pdb_file_names, std::vector< std::string > &dat_files, std::vector< IMP::Particles > &particles_vec, Profiles &exp_profiles, bool residue_level=false, bool heavy_atoms_only=true, int multi_model_pdb=2, bool explicit_water=false, float max_q=0.0)
void	IMP::saxs::read_pdb (Model *m, const std::string file, std::vector< std::string > &pdb_file_names, std::vector< IMP::Particles > &particles_vec, bool residue_level=false, bool heavy_atoms_only=true, int multi_model_pdb=2, bool explicit_water=false)
	Read PDB files. More...
void	IMP::saxs::read_pdb (const std::string file, std::vector< std::string > &pdb_file_names, std::vector< IMP::Particles > &particles_vec, bool residue_level=false, bool heavy_atoms_only=true, int multi_model_pdb=2, bool explicit_water=false)
std::string	IMP::saxs::trim_extension (const std::string file_name)

Detailed Description

Functions to deal with very common saxs operations Copyright 2007-2017 IMP Inventors. All rights reserved.

Definition in file saxs/utility.h.