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