5 #ifndef BALL_STRUCTURE_STRUCTUREMAPPER_H 6 #define BALL_STRUCTURE_STRUCTUREMAPPER_H 12 #ifndef BALL_CONCEPT_PROCESSOR_H 16 #ifndef BALL_STRUCTURE_GEOMETRICTRANSFORMATIONS_H 20 #ifndef BALL_DATATYPE_STRING_H 24 #ifndef BALL_KERNEL_PROTEIN_H 28 #ifndef BALL_KERNEL_ATOM_H 32 #ifndef BALL_MATHS_MATRIX44_H 36 #ifndef BALL_STRUCTURE_ATOMBIJECTION_H 78 double calculateRMSD();
87 bool calculateTransformation();
91 void calculateDefaultBijection(
bool limit_to_selection =
false);
100 (
const vector<Fragment*>& A,
const vector<Fragment*>& B);
105 (
const vector<Fragment*>& A,
const vector<Fragment*>& B,
106 Matrix4x4* transformation,
double upper_bound = 8.0,
double lower_bound = 2.5);
126 Size mapResiduesByBackbone(
const list<Residue*>& l1,
const list<Residue*>& l2);
130 vector<vector<Fragment*> >& searchPattern
132 double max_rmsd = 4.0,
double max_center_tolerance = 2.0,
133 double upper_bound = 8.0,
double lower_bound = 4.0);
139 std::map<String, Size>& type_map,
142 double upper_bound = 8.0,
143 double lower_bound = 4.0,
144 double tolerance = 0.6);
171 #endif // BALL_STRUCTURE_STRUCTUREMAPPER_H
-*- Mode: C++; tab-width: 2; -*-
const AtomBijection & getBijection() const