9 #ifndef IMPMULTIFIT_FITTING_SOLUTION_RECORD_H
10 #define IMPMULTIFIT_FITTING_SOLUTION_RECORD_H
15 #include <IMP/multifit/multifit_config.h>
16 IMPMULTIFIT_BEGIN_NAMESPACE
29 inline unsigned int get_index()
const {
return index_; }
30 void set_index(
unsigned int new_ind) { index_ = new_ind; }
31 inline std::string get_solution_filename()
const {
return sol_fn_; }
32 void set_solution_filename(std::string sol_fn) { sol_fn_ = sol_fn; }
34 return fit_transformation_;
37 fit_transformation_ = t;
39 inline unsigned int get_match_size()
const {
return match_size_; }
40 void set_match_size(
unsigned int match_size) { match_size_ = match_size; }
41 inline Float get_match_average_distance()
const {
return match_avg_dist_; }
42 void set_match_average_distance(
Float match_avg_dist) {
43 match_avg_dist_ = match_avg_dist;
45 inline Float get_fitting_score()
const {
return fitting_score_; }
46 void set_fitting_score(
Float fit_score) { fitting_score_ = fit_score; }
47 inline Float get_rmsd_to_reference()
const {
return rmsd_to_ref_; }
48 void set_rmsd_to_reference(
Float rmsd_to_ref) { rmsd_to_ref_ = rmsd_to_ref; }
50 return dock_transformation_;
53 dock_transformation_ = t;
55 inline Float get_envelope_penetration_score()
const {
return env_pen_; }
56 void set_envelope_penetration_score(
Float s) { env_pen_ = s; }
61 void show(std::ostream& out = std::cout)
const;
62 static std::string get_record_header() {
64 ss <<
"solution index | solution filename | fit rotation | fit translation "
66 <<
" match size | match average distance | "
67 <<
" envelope penetration score | fitting score|"
68 <<
"dock rotation | dock translation |"
69 <<
" RMSD to reference" << std::endl;
78 unsigned int match_size_;
79 Float match_avg_dist_;
86 IMPMULTIFIT_END_NAMESPACE
Decorator for helping deal with a hierarchy.
Ints get_index(const kernel::ParticlesTemp &particles, const Subset &subset, const Subsets &excluded)
A fitting solution record.
#define IMP_VALUES(Name, PluralName)
Define the type for storing sets of values.
Storage of a model, its restraints, constraints and particles.
void show(Hierarchy h, std::ostream &out=std::cout)
Print out a molecular hierarchy.
double Float
Basic floating-point value (could be float, double...)