| #ifndef CROSS_LINK_H
|
| #define CROSS_LINK_H
|
|
|
| #include <fstream>
|
| #include <iostream>
|
| #include <vector>
|
|
|
| class CrossLink {
|
| public:
|
| CrossLink()
|
| : residueNumber1_(0), chainId1_(" "),
|
| residueNumber2_(0), chainId2_(" "),
|
| minDistance_(0.0), maxDistance_(0.0), weight_(1.0) {}
|
|
|
| CrossLink(int residueNumber1, std::string chainId1,
|
| int residueNumber2, std::string chainId2,
|
| float minDistance, float maxDistance, float weight=1.0)
|
| : residueNumber1_(residueNumber1), residueSequenceID1_(std::to_string(residueNumber1)), chainId1_(chainId1),
|
| residueNumber2_(residueNumber2), residueSequenceID2_(std::to_string(residueNumber2)), chainId2_(chainId2),
|
| minDistance_(minDistance), maxDistance_(maxDistance), weight_(weight) {}
|
|
|
|
|
| int getResidue1() const { return residueNumber1_; }
|
| int getResidue2() const { return residueNumber2_; }
|
|
|
| std::string getResidueSequenceID1() const { return residueSequenceID1_; }
|
| std::string getResidueSequenceID2() const { return residueSequenceID2_; }
|
|
|
| std::string getChain1() const { return chainId1_; }
|
| std::string getChain2() const { return chainId2_; }
|
|
|
| float getMinDistance() const { return minDistance_; }
|
| float getMaxDistance() const { return maxDistance_; }
|
| float getWeight() const { return weight_; }
|
|
|
| bool operator==(const CrossLink& cl) const;
|
|
|
| bool isInList(const std::vector<CrossLink>& crossLinks) const;
|
|
|
| CrossLink getReversed() const;
|
|
|
| friend std::ostream& operator<<(std::ostream& q, const CrossLink& cl);
|
| friend std::istream& operator>>(std::istream& s, CrossLink& cl);
|
|
|
| protected:
|
| int residueNumber1_;
|
| std::string residueSequenceID1_;
|
| std::string chainId1_;
|
| int residueNumber2_;
|
| std::string residueSequenceID2_;
|
| std::string chainId2_;
|
| float minDistance_;
|
| float maxDistance_;
|
| float weight_;
|
| };
|
|
|
|
|
| int readCrossLinkFile(const std::string& fileName,
|
| std::vector<CrossLink>& crossLinks,
|
| bool addReverse = false);
|
|
|
|
|
| void writeCrossLinkFile(const std::string& fileName,
|
| const std::vector<CrossLink>& crossLinks);
|
|
|
| void writeXLAnalizerFile(const std::string& fileName,
|
| const std::vector<CrossLink>& crossLinks);
|
|
|
| #endif
|
|
|
