7 #ifndef IMPMULTIFIT_ENSEMBLE_ANALYSIS_H
8 #define IMPMULTIFIT_ENSEMBLE_ANALYSIS_H
10 #include <IMP/multifit/multifit_config.h>
19 IMPMULTIFIT_BEGIN_NAMESPACE
24 void load_combination(
Ints fit_comb);
25 void unload_combination(
Ints fit_comb);
35 std::vector<Floats> score_by_restraints(
Restraints rs,
44 std::vector<multifit::FittingSolutionRecords> fits_;
55 IMPMULTIFIT_END_NAMESPACE
An ensemble of fitting solutions.
handles reading and writing MultiFit fitting solutions file
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
handles reading matches between a protein and its anchors
stored multifit settings data
Class for storing model, its restraints, constraints, and particles.
The standard decorator for manipulating molecular structures.
Common base class for heavy weight IMP objects.
A base class for discrete samplers.
stored a multifit fitting solution
double get_rmsd(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2)
Holds header data for optimization.
#define IMP_OBJECTS(Name, PluralName)
Define the types for storing lists of object pointers.
double get_rmsd(const core::XYZs &s0, const core::XYZs &s1)