File size: 2,349 Bytes
8efb4bd | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 | #ifndef DistanceConstraint_H
#define DistanceConstraint_H
#include <fstream>
#include <iostream>
#include <string>
#include <vector>
#include <Molecule.h>
// #include <DistanceConstraint.h>
#include <CrossLink.h>
#include <DistanceRestraint.h>
#include "BB.h"
class ComplexDistanceConstraint {
public:
ComplexDistanceConstraint(const std::vector<std::shared_ptr<const BB>> &bbs)
: bbs_(bbs), noOfSUs_(bbs.size()), constraints_(noOfSUs_ * noOfSUs_), restraints_(noOfSUs_ * noOfSUs_),
restraintIndsToCrosslinkInds_(noOfSUs_ * noOfSUs_) {}
int readRestraintsFile(const std::string fileName);
int addChainConnectivityConstraints();
int numberOfRestraints(int suInd1, int suInd2) const {
int ind = suInd1 * noOfSUs_ + suInd2;
return restraints_[ind].size();
}
int numberOfConstraints(int suInd1, int suInd2) const {
int ind = suInd1 * noOfSUs_ + suInd2;
return constraints_[ind].size();
}
// constraints satisfaction: every constraint needs to be satisfied
bool areConstraintsSatisfied(int suInd1, int suInd2, RigidTrans3 &trans2) const;
// restraints satisfaction: a predefined ratio needs to be satisfied
float getRestraintsRatio(const std::vector<std::shared_ptr<const BB>> &bbs,
const std::vector<RigidTrans3> &trans) const;
private:
void addConstraint(int suInd1, int suInd2, Vector3 receptorAtom, Vector3 ligandAtom, float maxDistance,
float minDistance = 0);
void addRestraint(int suInd1, int suInd2, Vector3 receptorAtom, Vector3 ligandAtom, float maxDistance,
float minDistance = 0);
// find all SUs with residueSequenceID and chains, maxoffset is +/- few residues
std::set<int> getSUs(const std::string residueSequenceID, const std::string chains, int maxoffset = 0) const;
private:
const std::vector<std::shared_ptr<const BB>> &bbs_;
int noOfSUs_;
std::vector<std::vector<DistanceRestraint>> constraints_;
std::vector<std::vector<DistanceRestraint>> restraints_;
int numberOfConstraints_ = 0;
int numberOfRestraints_ = 0;
std::vector<std::vector<unsigned int>> restraintIndsToCrosslinkInds_;
std::vector<float> crosslinkIndToWeight_;
};
#endif
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