SASurface

Class that computes solvent accessible surface for the molecule

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

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KEYWORD
AUTHORS
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GOALS
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Class Summary

class SASurface
{
public:
SASurface(ChemMolecule& mol, float probe_radius, float d);
unsigned int buildCapsSurface(Surface& surface);
unsigned int buildBeltsSurface(Surface& surface);
float computeASAForAtoms();
protected:
}; // SASurface

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KEYWORD

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AUTHORS

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CHANGES LOG

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GOALS

Class that computes solvent accessible surface for the molecule

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USAGE

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SASurface(ChemMolecule& mol, float probe_radius, float d);

  SASurface(ChemMolecule& mol, float probe_radius, float d);

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unsigned int buildCapsSurface(Surface& surface);

  unsigned int buildCapsSurface(Surface& surface);

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unsigned int buildBeltsSurface(Surface& surface);

  unsigned int buildBeltsSurface(Surface& surface);

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float computeASAForAtoms();

computes ASA for each atom in ChemMolecule and returns ASA of the molecule 

  float computeASAForAtoms();

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All Members

public:
unsigned int buildCapsSurface(Surface& surface);
unsigned int buildBeltsSurface(Surface& surface);
float computeASAForAtoms();
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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