IMP  2.0.0
The Integrative Modeling Platform
IMP::saxs::Profile Class Reference

#include <IMP/saxs/Profile.h>

Public Member Functions

 Profile (const String &file_name)
 init from file
 
 Profile (Float qmin=0.0, Float qmax=0.5, Float delta=0.005)
 init for theoretical profile
 
void add (const Profile &other_profile, Float weight=1.0)
 add another profile - useful for rigid bodies
 
void add_entry (Float q, Float intensity, Float error=1.0)
 add intensity entry to profile
 
void add_errors ()
 add simulated error
 
void add_noise (Float percentage=0.03)
 add simulated noise
 
void add_partial_profiles (const Profile &other_profile, Float weight=1.0)
 add partial profiles
 
void background_adjust (double start_q)
 background adjustment option
 
Float calculate_I0 (const Particles &particles, FormFactorType ff_type=HEAVY_ATOMS)
 calculate Intensity at zero (= squared number of electrons)
 
void calculate_profile (const Particles &particles, FormFactorType ff_type=HEAVY_ATOMS, bool reciprocal=false, bool variance=false, double variance_tau=0.1)
 computes theoretical profile
 
void calculate_profile (const Particles &particles1, const Particles &particles2, FormFactorType ff_type=HEAVY_ATOMS, bool variance=false, double variance_tau=0.1)
 
void calculate_profile_constant_form_factor (const Particles &particles, Float form_factor=1.0)
 calculate profile for any type of Particles that have coordinates
 
void calculate_profile_partial (const Particles &particles, const Floats &surface=Floats(), FormFactorType ff_type=HEAVY_ATOMS)
 compute profile for fitting with hydration layer and excluded volume
 
void calculate_profile_partial (const Particles &particles1, const Particles &particles2, const Floats &surface1=Floats(), const Floats &surface2=Floats(), FormFactorType ff_type=HEAVY_ATOMS)
 compute profile for fitting with hydration layer and excluded volume
 
void calculate_profile_reciprocal_partial (const Particles &particles, const Floats &surface=Floats(), FormFactorType ff_type=HEAVY_ATOMS)
 
void calculate_profile_symmetric (const Particles &particles, unsigned int n, FormFactorType ff_type=HEAVY_ATOMS)
 
void distribution_2_profile (const RadialDistributionFunction &r_dist)
 convert to reciprocal space I(q) = Sum(P(r)*sin(qr)/qr)
 
Float get_average_radius () const
 
Float get_delta_q () const
 return sampling resolution
 
Float get_error (unsigned int i) const
 
Float get_intensity (unsigned int i) const
 
Float get_max_q () const
 return maximal sampling point
 
Float get_min_q () const
 return minimal sampling point
 
Float get_q (unsigned int i) const
 
Float get_variance (unsigned int i, unsigned int j) const
 
Float get_weight (unsigned int i) const
 
bool is_uniform_sampling () const
 checks the sampling of experimental profile
 
void offset (Float c)
 offset profile by c, I(q) = I(q) - c
 
void profile_2_distribution (RadialDistributionFunction &rd, Float max_distance) const
 convert to real space P(r) function P(r) = 1/2PI^2 Sum(I(q)*qr*sin(qr))
 
double radius_of_gyration (double end_q_rg=1.3) const
 
void read_SAXS_file (const String &file_name)
 reads SAXS profile from file
 
void scale (Float c)
 scale
 
void set_average_radius (Float r)
 
void set_average_volume (Float v)
 
void set_ff_table (FormFactorTable *ff_table)
 required for reciprocal space calculation
 
void set_intensity (unsigned int i, Float iq)
 
unsigned int size () const
 return number of entries in SAXS profile
 
void sum_partial_profiles (Float c1, Float c2, Profile &out_profile)
 computes full profile for given fitting parameters
 
void write_partial_profiles (const String &file_name) const
 
void write_SAXS_file (const String &file_name, Float max_q=0.0) const
 print to file More...
 

Static Public Attributes

static const Float modulation_function_parameter_
 

Protected Attributes

Float average_radius_
 
Float average_volume_
 
Float delta_q_
 
bool experimental_
 
FormFactorTableff_table_
 
Float max_q_
 
Float min_q_
 
std::vector< Profilepartial_profiles_
 
std::vector< IntensityEntry > profile_
 
std::vector< std::vector
< double > > 
variances_
 

Friends

std::ostream & operator<< (std::ostream &q, const IntensityEntry &e)
 
std::istream & operator>> (std::istream &q, IntensityEntry &e)
 

Detailed Description

Basic profile class, can be initialized from the input file (experimental or theoretical) or computed from a set of Model Particles (theoretical)

Definition at line 28 of file Profile.h.

Member Function Documentation

void IMP::saxs::Profile::calculate_profile ( const Particles &  particles1,
const Particles &  particles2,
FormFactorType  ff_type = HEAVY_ATOMS,
bool  variance = false,
double  variance_tau = 0.1 
)

computes theoretical profile contribution from iter-molecular interactions between the particles

Definition at line 86 of file Profile.h.

void IMP::saxs::Profile::write_SAXS_file ( const String file_name,
Float  max_q = 0.0 
) const
Parameters
[in]file_nameoutput file name
[in]max_qoutput till maximal q value = max_q, or all if max_q<=0

The documentation for this class was generated from the following file: