ChemLib

This is a class that serves as a library for protein attributes: type, radius and charge.

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KEYWORD
AUTHORS
GOALS
CHANGES LOG
USAGE

Class Summary

class ChemLib
{
public:
// Constructors
ChemLib(const char* libFileName);
// Inspectors
float getAtomRadius(const char* residueName, const char* atomPDBType) const;
float getAtomCharge(const char* residueName, const char* atomPDBType) const;
int getAtomChemType(const char* residueName, const char* atomPDBType) const;
void printLibrary(ostream& outFile) const;
const ChemEntry* getLibEntry(const char* residueName, const char* atomPDBType) const;
protected:
}; // ChemLib

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KEYWORD

ChemEntry, ChemAtom, ChemLib radius, charge, type

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AUTHORS

Dina Schneidman (duhovka@tau.ac.il)

copyright: GAMBA Group , Tel-Aviv Univ. Israel, 2004.

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GOALS

ChemLib keeps attribures for each of the 20 amino acids atoms. These attribures are not given in PDB file.

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CHANGES LOG

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USAGE

The ChemLib is initialized with the special library file (mol/lib/gamb++/chem.lib).

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ChemLib(const char* libFileName);

Init and load library 

  ChemLib(const char* libFileName);

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float getAtomRadius(const char* residueName, const char* atomPDBType) const;

get radius 

  float getAtomRadius(const char* residueName, const char* atomPDBType) const;

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float getAtomCharge(const char* residueName, const char* atomPDBType) const;

get charge 

  float getAtomCharge(const char* residueName, const char* atomPDBType) const;

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int getAtomChemType(const char* residueName, const char* atomPDBType) const;

get chemical type 

  int getAtomChemType(const char* residueName, const char* atomPDBType) const;

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void printLibrary(ostream& outFile) const;

print function 

  void printLibrary(ostream& outFile) const;

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const ChemEntry* getLibEntry(const char* residueName, const char* atomPDBType) const;

get the whole lib entry 

  const ChemEntry* getLibEntry(const char* residueName, const char* atomPDBType) const;

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All Members

public:
// Inspectors
float getAtomRadius(const char* residueName, const char* atomPDBType) const;
float getAtomCharge(const char* residueName, const char* atomPDBType) const;
int getAtomChemType(const char* residueName, const char* atomPDBType) const;
void printLibrary(ostream& outFile) const;
const ChemEntry* getLibEntry(const char* residueName, const char* atomPDBType) const;
protected:

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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 12:00:23 2009 .

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