Shou

Defines a set of methods to read Shou format files. The Shou format files are created using the PDBCP program which outputs a set of critical points describing the molecular surface.

Quick Index

AUTHORS

CHANGES LOG

GOALS

USAGE

Class Summary

class Shou

{

public:
static bool	isRec(const char* const shouRec);
static unsigned short	atomIndex(const char *const shouRec, unsigned int atom);
static float	xCoord(const char* const shouRec);
static float	yCoord(const char* const shouRec);
static float	zCoord(const char* const shouRec);
static float	surface(const char* const shouRec);
static float	xNorm(const char* const shouRec);
static float	yNorm(const char* const shouRec);
static float	zNorm(const char* const shouRec);
protected:

}; // Shou

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AUTHORS

Meir Fuchs. (meirfux@math.tau.ac.il)

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CHANGES LOG

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GOALS

Class Shou is designed to encapsulate a set of methods used for reading the Shou file format. Methods are static requiring no object instantiation before their use.

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USAGE

The class was written as a takeoff on the PDB class used to read the PDB format files. Basically the class encapsulates a set fo methods to extract data from a single line found in the Shou surface file. The class's methods are all static, they all recieve a char. string as input and they all return the requested data as output.

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bool isRec(const char* const shouRec);

Checks that the shouRec string is actually a record. This will rule out all REMARKs and # lines.

  static bool isRec(const char* const shouRec);

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unsigned short atomIndex(const char *const shouRec, unsigned int atom);

returns the 1 (for caps), 2 (for belts) or 3 (for pits) atoms involved in the definition of the surface point. The atom parameter may assume values of 0..2. For each such value the method will return a different atom index involved in the definition of the critical point. For caps and belts which are defined by less then 3 atoms 0s will be returned for the upper indices.

  static unsigned short atomIndex(const char *const shouRec, 
				  unsigned int atom);

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float xCoord(const char* const shouRec);

Returns x coordinate of the surface point.

  static float xCoord(const char* const shouRec);

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float yCoord(const char* const shouRec);

Returns y coordinate of the surface point.

  static float yCoord(const char* const shouRec);

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float zCoord(const char* const shouRec);

Returns z coordinate of the surface point.

  static float zCoord(const char* const shouRec);

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float surface(const char* const shouRec);

Returns surface area of element represented by vector.

  static float surface(const char* const shouRec);

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float xNorm(const char* const shouRec);

Returns x coordinate of the surface normal.

  static float xNorm(const char* const shouRec);

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float yNorm(const char* const shouRec);

Returns y coordinate of the surface normal.

  static float yNorm(const char* const shouRec);

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float zNorm(const char* const shouRec);

Returns z coordinate of the surface normal.

  static float zNorm(const char* const shouRec);

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All Members

public:
static bool	isRec(const char* const shouRec);
static unsigned short	atomIndex(const char *const shouRec, unsigned int atom);
static float	xCoord(const char* const shouRec);
static float	yCoord(const char* const shouRec);
static float	zCoord(const char* const shouRec);
static float	surface(const char* const shouRec);
static float	xNorm(const char* const shouRec);
static float	yNorm(const char* const shouRec);
static float	zNorm(const char* const shouRec);
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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