RotamerLibrary

stores 1-4 side-chain torsional angles: chi1-chi4 and probability

[ DockingLib | Source | Keywords | Summary | Ancestors | All Members | Descendants ]

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KEYWORD
AUTHORS
CHANGES LOG
GOALS
USAGE

Class Summary

class RotamerLibrary
{
public:
typedef vector< RotamersSet> ResidueRotamers;
RotamerLibrary();
void readRotamerLibrary(ifstream& libFile, float prob, bool thresholdForSum );
const RotamersSet& getRotamers(RESIDUE_INDEX res, float phi, float psi) const;
friend ostream& operator<<(ostream& s, const RotamerLibrary& lib);
class RotamerLibEntry ;
protected:
vector< ResidueRotamers> library;
}; // RotamerLibrary

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KEYWORD

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AUTHORS

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CHANGES LOG

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GOALS

stores 1-4 side-chain torsional angles: chi1-chi4 and probability

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USAGE

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typedef vector< RotamersSet> ResidueRotamers;

    typedef vector< RotamersSet> ResidueRotamers;

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RotamerLibrary();

construction 

    RotamerLibrary();

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void readRotamerLibrary(ifstream& libFile, float prob, bool thresholdForSum );

read library 

    void readRotamerLibrary(ifstream& libFile, float prob, bool thresholdForSum = false);

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const RotamersSet& getRotamers(RESIDUE_INDEX res, float phi, float psi) const;

return all the rotamers for a given angle 

    const RotamersSet& getRotamers(RESIDUE_INDEX res, float phi, float psi) const;

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friend ostream& operator<<(ostream& s, const RotamerLibrary& lib);

    friend ostream& operator<<(ostream& s, const RotamerLibrary& lib);

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class RotamerLibEntry ;

    class RotamerLibEntry {
    public:
        ////
        friend istream& operator>>(istream& s, RotamerLibEntry& entry);
        ////
        friend ostream& operator<<(ostream& s, const RotamerLibEntry& entry);
    public:
////
        char aa[4];
////
        int phi,psi;
////
        int num;
////
        int anglesIndex[4];
////
        float prob;
////
        float angles[4];
////
        float var[4];
    };

Function is currently defined inline.


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vector< ResidueRotamers> library;

    vector< ResidueRotamers> library;

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All Members

public:
typedef vector< RotamersSet> ResidueRotamers;
void readRotamerLibrary(ifstream& libFile, float prob, bool thresholdForSum );
const RotamersSet& getRotamers(RESIDUE_INDEX res, float phi, float psi) const;
friend ostream& operator<<(ostream& s, const RotamerLibrary& lib);
class RotamerLibEntry ;
protected:
vector< ResidueRotamers> library;

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Ancestors

Class does not inherit from any other class.

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Descendants

Class is not inherited by any others.

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Generated from source by the Cocoon utilities on Mon Dec 21 12:00:25 2009 .

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