IMP Reference Guide
2.14.0
The Integrative Modeling Platform
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Functions to deal with very common saxs operations Copyright 2007-2020 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>
Go to the source code of this file.
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, int units=1) |
Parse PDB and profile files. More... | |
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... | |
std::string | IMP::saxs::trim_extension (const std::string file_name) |
Functions to deal with very common saxs operations Copyright 2007-2020 IMP Inventors. All rights reserved.
Definition in file saxs/utility.h.