File size: 1,226 Bytes
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// Created by dina on 8/1/18.
//
#ifndef BB_CONTAINER_H
#define BB_CONTAINER_H
#include "BB.h"
#include <memory>
class BBContainer {
public:
// Constructor
BBContainer(std::string SUFileName, std::string chemLibFileName, float minTempFactor);
// Group: access
std::shared_ptr<const BB> getBB(unsigned int bbIndex) const { return bbs_[bbIndex]; }
const std::vector<std::shared_ptr<const BB>> &getBBs() const { return bbs_; }
unsigned int getBBsNumber() const { return numOfBBs_; }
void readTransformationFiles(std::string transFilePrefix, unsigned int transNumToRead);
private:
int readSUFile(const std::string SUFileName);
bool readTrans(TransformationAndScore &trans, std::ifstream &transFile);
private:
// PDB filenames
std::vector<std::string> pdbs_;
// BBs
std::vector<std::shared_ptr<const BB>> bbs_;
// total bbs num
unsigned int numOfBBs_;
// BBs can be grouped according to a number provided by the user in SUlist
// BBs in the same group will be assembled first
// if no number is given, all the BBs are considered a group
std::vector<int> groupIDs_;
};
#endif // BBCONTAINER_H
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