8 #ifndef IMPSAXS_FIT_PARAMETERS_H
9 #define IMPSAXS_FIT_PARAMETERS_H
10 #include <IMP/saxs/saxs_config.h>
13 IMPSAXS_BEGIN_NAMESPACE
19 : chi_square_(0.0), c1_(0.0), c2_(0.0), c_(0.0), o_(0.0),
20 default_chi_square_(0.0) {}
21 FitParameters(
double chi_square,
double c1,
double c2,
double c,
double o)
22 : chi_square_(chi_square), c1_(c1), c2_(c2), c_(c), o_(o), default_chi_square_(0.0) {}
24 : chi_square_(chi_square), c1_(c1), c2_(c2), c_(0.0), o_(0.0),
25 default_chi_square_(0.0) {}
27 double get_score()
const {
return chi_square_; }
28 double get_chi_square()
const {
return chi_square_; }
29 double get_c1()
const {
return c1_; }
30 double get_c2()
const {
return c2_; }
31 double get_scale()
const {
return c_; }
32 double get_offset()
const {
return o_; }
33 double get_default_chi_square()
const {
return default_chi_square_; }
34 std::string get_pdb_file_name()
const {
return pdb_file_name_; }
35 std::string get_profile_file_name()
const {
return profile_file_name_; }
36 int get_mol_index()
const {
return mol_index_; }
38 void set_score(
double score) { chi_square_ = score; }
39 void set_chi_square(
double chi_square) { chi_square_ = chi_square; }
40 void set_default_chi_square(
double chi_square) { default_chi_square_ = chi_square; }
41 void set_profile_file_name(std::string file_name) {
42 profile_file_name_ = file_name;
44 void set_pdb_file_name(std::string file_name) { pdb_file_name_ = file_name; }
45 void set_mol_index(
int index) { mol_index_ = index; }
47 void show(std::ostream& s)
const {
48 if (pdb_file_name_.length() > 0) {
49 s << pdb_file_name_ <<
" ";
51 if (profile_file_name_.length() > 0) {
52 s << profile_file_name_ <<
" ";
54 s <<
"Chi^2 = " << chi_square_ <<
" c1 = " << c1_ <<
" c2 = " << c2_
55 <<
" default chi^2 = " << default_chi_square_ << std::endl;
58 struct compare_fit_parameters {
60 return fp1.get_score() < fp2.get_score();
71 double default_chi_square_;
72 std::string profile_file_name_;
73 std::string pdb_file_name_;
Parameters of a fit, from ProfileFitter.
std::ostream & show(Hierarchy h, std::ostream &out=std::cout)
Print the hierarchy using a given decorator to display each node.