Mol2

The Mol2 class defines a set of tools used for reading a file in Tripos Mol2 format.

Quick Index

AUTHORS

CHANGES LOG

OVERVIEW TEXT

USAGE

Class Summary

class Mol2
{

public:
static bool	isIndicator(const char *const mol2Line);
static bool	isMoleculeIndicator(const char *const mol2Line);
static bool	isAtomsIndicator(const char *const mol2Line);
static bool	isBondsIndicator(const char *const mol2Line);
static bool	isComment(const char *const mol2Line) ;
static string	trimMol2Extension(const string mol2fileName);

	// Indicators constants
static const char*	MOLECULE_INDICATOR;
static const char*	ATOM_INDICATOR;
static const char*	BOND_INDICATOR;
static const string	mol2extension;
protected:

}; // Mol2

Back to the top of Mol2

AUTHORS

Oranit Dror, Yuval Inbar, Dina Duhovny (oranit,inbaryuv,duhovka@tau.ac.il)

Back to the top of Mol2

CHANGES LOG

Back to the top of Mol2

OVERVIEW TEXT

Class Mol2 is designed to encapsulate a set of methods used for reading a file in Tripos Mol2 format. A detailed description of Tripos Mol2 file format can be found in http://www.tripos.com/index.php?family=modules,SimplePage,,,&page=sup_mol2&s=0

Back to the top of Mol2

USAGE

- Make sure that the file loaded Mol2 file is a UNIX file. If it is a DOS file use the 'dos2unix' command to convert it into UNIX file

Back to the top of Mol2

bool isIndicator(const char *const mol2Line);

Return true if the give line is Record Type Indicator (RTI) indicator

  static bool isIndicator(const char *const mol2Line);

Back to the top of Mol2

bool isMoleculeIndicator(const char *const mol2Line);

Retrun true if the data which follows the given line describes a molecule.

  static bool isMoleculeIndicator(const char *const mol2Line);

Back to the top of Mol2

bool isAtomsIndicator(const char *const mol2Line);

Return true if the data which follows the given line describes the atoms of a molecule.

  static bool isAtomsIndicator(const char *const mol2Line);

Back to the top of Mol2

bool isBondsIndicator(const char *const mol2Line);

Return true if the data which follows the given line describes the bonds of a molecule.

  static bool isBondsIndicator(const char *const mol2Line);

Back to the top of Mol2

bool isComment(const char *const mol2Line) ;

  static bool isComment(const char *const mol2Line)                                                         
;

Function is currently defined inline.

Back to the top of Mol2

string trimMol2Extension(const string mol2fileName);

trim mol2 extension

  static string trimMol2Extension(const string mol2fileName);

Back to the top of Mol2

const char* MOLECULE_INDICATOR;

  static const char* MOLECULE_INDICATOR;

Back to the top of Mol2

const char* ATOM_INDICATOR;

  static const char* ATOM_INDICATOR;

Back to the top of Mol2

const char* BOND_INDICATOR;

  static const char* BOND_INDICATOR;

Back to the top of Mol2

const string mol2extension;

  static const string mol2extension;

Back to the top of Mol2

All Members

public:
static bool	isIndicator(const char *const mol2Line);
static bool	isMoleculeIndicator(const char *const mol2Line);
static bool	isAtomsIndicator(const char *const mol2Line);
static bool	isBondsIndicator(const char *const mol2Line);
static bool	isComment(const char *const mol2Line) ;
static string	trimMol2Extension(const string mol2fileName);

	// Indicators constants
static const char*	MOLECULE_INDICATOR;
static const char*	ATOM_INDICATOR;
static const char*	BOND_INDICATOR;
static const string	mol2extension;
protected:

Back to the top of Mol2

Ancestors

Class does not inherit from any other class.

Back to the top of Mol2

Descendants

Class is not inherited by any others.

Back to the top of Mol2

Generated from source by the Cocoon utilities on Mon Dec 21 11:44:47 2009 .

Report problems to jkotula@unimax.com