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IMP::saxs::Profile Class Reference


Detailed Description

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

Public Member Functions

void add (const Profile &other_profile)
 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_partial_profiles (const Profile &other_profile)
 add partial profiles
void background_adjust (double start_q)
 background adjustment option
void calculate_profile (const Particles &particles1, const Particles &particles2)
void calculate_profile (const Particles &particles, unsigned int n)
void calculate_profile (const Particles &particles, bool reciprocal=false, bool autocorrelation=true)
 computes theoretical profile
void calculate_profile_partial (const Particles &particles1, const Particles &particles2)
void calculate_profile_partial (const Particles &particles, const Floats &surface=Floats(), bool autocorrelation=true)
 compute profile for fitting with hydration layer and excluded volume
void distribution_2_profile (const RadialDistributionFunction &r_dist)
 convert to reciprocal space I(q) = Sum(P(r)*sin(qr)/qr)
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_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
 Profile (Float qmin=0.0, Float qmax=0.5, Float delta=0.005)
 init for theoretical profile
 Profile (const String &file_name)
 init from file
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))
void read_SAXS_file (const String &file_name)
 reads SAXS profile from file
void scale (Float c)
 scale
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_SAXS_file (const String &file_name)
 print to file

Static Public Attributes

static const Float modulation_function_parameter_

Protected Attributes

Float delta_q_
bool experimental_
FormFactorTableff_table_
Float max_q_
Float min_q_
std::vector< Profilepartial_profiles_
std::vector< IntensityEntry > profile_

Friends

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

Member Function Documentation

void IMP::saxs::Profile::calculate_profile ( const Particles particles1,
const Particles particles2 
)

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

void IMP::saxs::Profile::calculate_profile ( const Particles particles,
unsigned int  n 
)

computes theoretical profile faster for cyclically symmetric particles assumes that the units particles are ordered one after another in the input particles vector (n - symmetry order)


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

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